LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 Created orthogonal box = (0 0 0) to (6.43342 3.71434 175.899) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57789 7.42867 9.09823 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.72228 -10.72228 179.39361 -33.774872 -33.774872 605.73058 -10.72228 0 100 -10.819179 -10.819179 2.5405395 -6.1656046 5.7821908 8.0050321 -10.819179 0 200 -10.819905 -10.819905 0.31220184 0.24612467 0.40615489 0.28432595 -10.819905 0 300 -10.820218 -10.820218 -0.13398884 0.12040957 -0.53828128 0.015905197 -10.820218 0 400 -10.820245 -10.820245 0.57020415 0.22757081 0.60857219 0.87446946 -10.820245 0 500 -10.820251 -10.820251 -0.14924571 -0.036408991 0.060502774 -0.47183091 -10.820251 0 600 -10.820255 -10.820255 -0.027178541 0.25339324 -0.48555033 0.15062147 -10.820255 0 700 -10.820257 -10.820257 0.28605001 0.26060043 0.1781304 0.4194192 -10.820257 0 800 -10.820258 -10.820258 -0.065627627 0.134916 0.043908336 -0.37570721 -10.820258 0 900 -10.849588 -10.849588 0.48377148 -0.94747124 0.9590291 1.4397566 -10.849588 0 1000 -10.857765 -10.857765 7.8388834 -6.8383019 46.588378 -16.233425 -10.857765 0 1100 -10.859397 -10.859397 -4.8498942 -0.10352765 -5.9698182 -8.4763367 -10.859397 0 1200 -10.860339 -10.860339 -0.62714148 -8.9596632 1.4987375 5.5795013 -10.860339 0 1300 -10.861171 -10.861171 8.2245943 -1.7392118 21.113225 5.2997691 -10.861171 0 1400 -10.862124 -10.862124 -0.71280294 -1.3963441 -0.37568044 -0.36638423 -10.862124 0 1500 -10.862298 -10.862298 0.92753024 -2.4952515 1.2886974 3.9891449 -10.862298 0 1600 -10.862462 -10.862462 -0.046898603 -0.017084848 -0.02810098 -0.095509982 -10.862462 0 1700 -10.862463 -10.862463 -0.11439005 -0.12530407 -0.14090493 -0.076961154 -10.862463 0 1800 -10.862463 -10.862463 0.013916597 0.02349303 -0.0025753728 0.020832133 -10.862463 0 1900 -10.862463 -10.862463 0.015309452 0.024331004 0.015454412 0.0061429411 -10.862463 0 2000 -10.862463 -10.862463 -0.0082402521 -0.013779554 -0.014124182 0.0031829795 -10.862463 0 2020 -10.862463 -10.862463 -0.00042568462 -0.00049146976 -0.00032191735 -0.00046366676 -10.862463 0 Loop time of 13.6856 on 1 procs for 2020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7222797885 -10.8624630767 -10.8624630767 Force two-norm initial, final = 1.67796 2.4981e-06 Force max component initial, final = 1.58912 1.29247e-06 Final line search alpha, max atom move = 1 1.29247e-06 Iterations, force evaluations = 2020 4032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9005 | 9.9005 | 9.9005 | 0.0 | 72.34 Neigh | 1.6728 | 1.6728 | 1.6728 | 0.0 | 12.22 Comm | 0.64029 | 0.64029 | 0.64029 | 0.0 | 4.68 Output | 0.016994 | 0.016994 | 0.016994 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.455 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 526 Dangerous builds = 315 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 -10.719829 -10.719829 180.39536 67.679452 -133.4838 606.99044 -10.719829 0 2100 -10.815819 -10.815819 0.3629925 -6.8219509 7.6675098 0.2434186 -10.815819 0 2200 -10.840331 -10.840331 -4.5351727 8.8880046 -7.3061285 -15.187394 -10.840331 0 2300 -10.845463 -10.845463 2.7674723 3.1029907 3.0072312 2.192195 -10.845463 0 2400 -10.847173 -10.847173 2.8836157 2.2239626 1.2576618 5.1692227 -10.847173 0 2500 -10.848225 -10.848225 -3.6947766 3.5009594 -12.233801 -2.3514886 -10.848225 0 2600 -10.853822 -10.853822 -3.0973906 -5.1783584 -2.3824732 -1.7313401 -10.853822 0 2700 -10.859577 -10.859577 -0.079024619 -2.3963805 -3.1170324 5.276339 -10.859577 0 2800 -10.860124 -10.860124 1.7578714 1.738905 0.50998486 3.0247243 -10.860124 0 2900 -10.860783 -10.860783 -3.4509186 -1.7674869 -5.9249609 -2.6603081 -10.860783 0 3000 -10.861187 -10.861187 0.4987964 2.0290612 -0.87643771 0.34376568 -10.861187 0 3100 -10.861336 -10.861336 0.78355072 0.47796823 1.8714379 0.0012460649 -10.861336 0 3200 -10.86158 -10.86158 0.79996034 1.2023273 0.54464563 0.65290804 -10.86158 0 3300 -10.861715 -10.861715 -0.86880376 1.9306797 -2.2709074 -2.2661836 -10.861715 0 3400 -10.86179 -10.86179 0.2414067 0.28258085 0.14779798 0.29384126 -10.86179 0 3500 -10.86181 -10.86181 0.38250651 0.16072718 1.2468919 -0.26009952 -10.86181 0 3600 -10.861836 -10.861836 0.06151185 -0.026255419 0.12890453 0.081886437 -10.861836 0 3700 -10.861837 -10.861837 -0.035726256 0.096707526 -0.097666144 -0.10622015 -10.861837 0 3800 -10.861838 -10.861838 -0.51256042 -0.86320947 -0.14123798 -0.53323381 -10.861838 0 3900 -10.861838 -10.861838 -0.017980785 -0.039491475 0.0073870911 -0.021837971 -10.861838 0 4000 -10.861839 -10.861839 -0.048578851 -0.028549555 -0.03770811 -0.079478886 -10.861839 0 4100 -10.861839 -10.861839 -0.091669244 -0.017545486 -0.12341918 -0.13404306 -10.861839 0 4200 -10.861839 -10.861839 0.00183384 0.016450131 -0.024249954 0.013301343 -10.861839 0 4300 -10.861839 -10.861839 -0.0092284561 -0.01614328 0.0023352303 -0.013877319 -10.861839 0 4400 -10.861839 -10.861839 0.016149797 0.017757362 0.016455353 0.014236675 -10.861839 0 4500 -10.861839 -10.861839 0.00031729255 1.3251483e-05 0.0034194003 -0.0024807741 -10.861839 0 4600 -10.861839 -10.861839 -0.005308288 -0.0013575132 -0.0064286027 -0.0081387482 -10.861839 0 4700 -10.861839 -10.861839 -0.00070879339 -0.0026110288 -0.00079555138 0.0012802 -10.861839 0 4799 -10.861839 -10.861839 -5.7777881e-06 2.7294296e-05 0.0002352903 -0.00027991796 -10.861839 0 Loop time of 18.5611 on 1 procs for 2779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7198285249 -10.8618390202 -10.8618390202 Force two-norm initial, final = 1.72055 1.96988e-06 Force max component initial, final = 1.59253 7.34371e-07 Final line search alpha, max atom move = 1 7.34371e-07 Iterations, force evaluations = 2779 5551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 74.85 Neigh | 2.0694 | 2.0694 | 2.0694 | 0.0 | 11.15 Comm | 0.90834 | 0.90834 | 0.90834 | 0.0 | 4.89 Output | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.69 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 607 Dangerous builds = 368 WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -10.861839 -10.861839 -5.7777889e-06 2.7294296e-05 0.0002352903 -0.00027991796 -10.861839 0 4800 -10.861839 -10.861839 3.3795209e-05 -0.00014048621 -0.00054879709 0.00079066893 -10.861839 0 4809 -10.861839 -10.861839 2.0469534e-07 4.683372e-06 2.2896227e-05 -2.6965513e-05 -10.861839 0 Loop time of 0.0673039 on 1 procs for 10 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8618390202 -10.8618390202 -10.8618390202 Force two-norm initial, final = 1.84233e-06 4.24253e-07 Force max component initial, final = 7.34432e-07 1.01043e-07 Final line search alpha, max atom move = 0.5 5.05215e-08 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065867 | 0.065867 | 0.065867 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.02 Other | | 0.001038 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4809 -10.860733 -10.860733 1.4807818 -11.594987 11.705537 4.3317952 -10.860733 0 4900 -10.860754 -10.860754 -0.1544115 -0.46058129 -0.056354122 0.053700926 -10.860754 0 5000 -10.860755 -10.860755 -0.0080306841 -0.017003973 -0.022209965 0.015121886 -10.860755 0 5096 -10.860755 -10.860755 -0.0015957354 -0.0012229051 -0.0012976775 -0.0022666234 -10.860755 0 Loop time of 1.69743 on 1 procs for 287 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8607328386 -10.8607548977 -10.8607548977 Force two-norm initial, final = 0.0448016 8.64006e-06 Force max component initial, final = 0.0307123 5.94689e-06 Final line search alpha, max atom move = 1 5.94689e-06 Iterations, force evaluations = 287 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 81.14 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Comm | 0.01021 | 0.01021 | 0.01021 | 0.0 | 0.60 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.3083 | | | 18.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 5096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5096 -10.857953 -10.857953 3.5487272 -11.663858 11.472375 10.837664 -10.857953 0 5100 -10.857971 -10.857971 -9.0160104 -14.768385 -6.701028 -5.5786186 -10.857971 0 5200 -10.858026 -10.858026 0.053501886 -0.17355106 0.13512233 0.19893438 -10.858026 0 5300 -10.858027 -10.858027 0.014950414 0.1349849 0.034715813 -0.12484947 -10.858027 0 5400 -10.858027 -10.858027 -0.051043216 -0.058137638 -0.10044874 0.0054567301 -10.858027 0 5500 -10.858027 -10.858027 0.003311879 -0.00019962073 -0.0043546293 0.014489887 -10.858027 0 5600 -10.858027 -10.858027 -0.00019532946 0.00071737483 9.4555486e-05 -0.0013979187 -10.858027 0 5700 -10.858027 -10.858027 3.9906354e-06 -2.9963756e-05 -3.6698212e-06 4.5605483e-05 -10.858027 0 5800 -10.858027 -10.858027 5.8616168e-09 -1.3935505e-08 8.724055e-08 -5.5720195e-08 -10.858027 0 5801 -10.858027 -10.858027 5.8616168e-09 -1.3935505e-08 8.724055e-08 -5.5720195e-08 -10.858027 0 Loop time of 4.19967 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8579528444 -10.8580269857 -10.8580269857 Force two-norm initial, final = 0.0519373 3.58208e-10 Force max component initial, final = 0.0306044 2.28881e-10 Final line search alpha, max atom move = 0.5 1.1444e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2421 | 3.2421 | 3.2421 | 0.0 | 77.20 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.54 Comm | 0.22099 | 0.22099 | 0.22099 | 0.0 | 5.26 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.03 Other | | 0.7123 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 5801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5801 -10.854382 -10.854382 4.2972165 -11.46665 10.388917 13.969382 -10.854382 0 5900 -10.854493 -10.854493 0.26262283 0.77878651 -0.25231942 0.2614014 -10.854493 0 6000 -10.854496 -10.854496 0.033601717 0.042102503 -0.35012081 0.40882345 -10.854496 0 6100 -10.854497 -10.854497 -0.054586888 -0.1633837 -0.063089345 0.062712379 -10.854497 0 6200 -10.854497 -10.854497 0.016634663 0.039206742 -0.0025909915 0.013288239 -10.854497 0 6300 -10.854497 -10.854497 -0.0052538545 0.0025825566 -0.0063672046 -0.011976915 -10.854497 0 6400 -10.854497 -10.854497 0.0013839995 0.00042968755 0.003417391 0.00030491993 -10.854497 0 6500 -10.854497 -10.854497 -1.8462559e-05 -0.00023722758 0.00017732718 4.5127179e-06 -10.854497 0 6507 -10.854497 -10.854497 8.0734664e-09 1.8485295e-08 -8.5203992e-08 9.0939096e-08 -10.854497 0 Loop time of 4.22463 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8543816799 -10.8544970842 -10.8544970842 Force two-norm initial, final = 0.0553993 4.50415e-08 Force max component initial, final = 0.0366579 9.09458e-09 Final line search alpha, max atom move = 0.5 4.54729e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5564 | 3.5564 | 3.5564 | 0.0 | 84.18 Neigh | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 0.05 Comm | 0.18841 | 0.18841 | 0.18841 | 0.0 | 4.46 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.51 Other | | 0.4557 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 6507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6507 -10.850773 -10.850773 4.412524 -9.9804082 8.8100089 14.407971 -10.850773 0 6600 -10.850894 -10.850894 0.33280433 0.55290575 0.71017923 -0.264672 -10.850894 0 6700 -10.850895 -10.850895 0.0024406265 0.10384905 0.041020722 -0.13754789 -10.850895 0 6800 -10.850895 -10.850895 -0.0070089422 -0.031673875 0.03588875 -0.025241701 -10.850895 0 6900 -10.850895 -10.850895 0.0022540837 0.0067807516 -0.0014894088 0.0014709082 -10.850895 0 7000 -10.850895 -10.850895 -0.00025871557 -0.00012713361 -0.00041053996 -0.00023847316 -10.850895 0 7015 -10.850895 -10.850895 -0.00021571173 -0.00014105097 -0.00021363519 -0.00029244903 -10.850895 0 Loop time of 3.06158 on 1 procs for 508 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 = -10.8507732632 -10.850894606 -10.850894606 Force two-norm initial, final = 0.0522807 1.12638e-06 Force max component initial, final = 0.0378143 7.67482e-07 Final line search alpha, max atom move = 1 7.67482e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6661 | 2.6661 | 2.6661 | 0.0 | 87.08 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.77 Comm | 0.079326 | 0.079326 | 0.079326 | 0.0 | 2.59 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.03 Other | | 0.2914 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7015 -10.847638 -10.847638 4.1753747 -7.5291684 6.9953132 13.059979 -10.847638 0 7100 -10.847736 -10.847736 0.05649321 0.1304076 0.0061455495 0.032926478 -10.847736 0 7200 -10.847737 -10.847737 0.0039742747 -0.0067638592 0.0093565496 0.0093301337 -10.847737 0 7300 -10.847737 -10.847737 -0.0059052827 -0.0058849061 -0.013267387 0.0014364456 -10.847737 0 7400 -10.847737 -10.847737 0.00059764205 -3.6078961e-05 0.0005473897 0.0012816154 -10.847737 0 7500 -10.847737 -10.847737 0.00011086474 0.00017663496 0.0001456945 1.026476e-05 -10.847737 0 7600 -10.847737 -10.847737 -6.9534805e-06 1.3477432e-05 -2.8978559e-07 -3.4048088e-05 -10.847737 0 7651 -10.847737 -10.847737 1.0720903e-06 2.037437e-06 3.0754769e-06 -1.896643e-06 -10.847737 0 Loop time of 3.82662 on 1 procs for 636 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 = -10.8476381325 -10.847736869 -10.847736869 Force two-norm initial, final = 0.0443917 1.1025e-08 Force max component initial, final = 0.0342817 8.07347e-09 Final line search alpha, max atom move = 1 8.07347e-09 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3738 | 3.3738 | 3.3738 | 0.0 | 88.17 Neigh | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.56 Comm | 0.043249 | 0.043249 | 0.043249 | 0.0 | 1.13 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.062487 | 0.062487 | 0.062487 | 0.0 | 1.63 Other | | 0.3256 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7651 -10.845278 -10.845278 3.5890463 -4.7611039 5.0914169 10.436826 -10.845278 0 7700 -10.845336 -10.845336 -1.3138778 -1.3246261 -0.79056099 -1.8264462 -10.845336 0 7800 -10.84534 -10.84534 -0.0098117041 0.025070246 -0.043574979 -0.010930379 -10.84534 0 7900 -10.845341 -10.845341 0.037922736 -0.02780348 0.019354675 0.12221701 -10.845341 0 8000 -10.845341 -10.845341 -0.0015760792 -0.01655344 0.0066653439 0.0051598589 -10.845341 0 8100 -10.845341 -10.845341 0.0012686923 0.0011140409 0.0021115262 0.0005805098 -10.845341 0 8190 -10.845341 -10.845341 3.7419367e-06 2.7290721e-06 -1.0281768e-05 1.8778506e-05 -10.845341 0 Loop time of 3.24916 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 = -10.8452779837 -10.8453406478 -10.8453406478 Force two-norm initial, final = 0.0335925 5.97609e-08 Force max component initial, final = 0.0274001 4.92981e-08 Final line search alpha, max atom move = 1 4.92981e-08 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 85.78 Neigh | 0.0044129 | 0.0044129 | 0.0044129 | 0.0 | 0.14 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 3.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.03 Other | | 0.3351 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 8190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8190 -10.843843 -10.843843 2.5972008 -2.2483811 3.1715665 6.868417 -10.843843 0 8200 -10.843863 -10.843863 -2.8350799 -3.9748544 -0.79352437 -3.7368609 -10.843863 0 8300 -10.84387 -10.84387 0.27321973 0.74550104 0.30935927 -0.23520111 -10.84387 0 8400 -10.843871 -10.843871 0.023823866 0.037509808 0.031937532 0.0020242595 -10.843871 0 8500 -10.843871 -10.843871 0.0048537299 0.012969772 0.0090884394 -0.0074970217 -10.843871 0 8600 -10.843871 -10.843871 0.0051988502 0.0019150371 0.0087815146 0.0048999989 -10.843871 0 8700 -10.843871 -10.843871 0.0013494047 0.0069900256 -0.0035863554 0.00064454388 -10.843871 0 8800 -10.843871 -10.843871 -0.0005874783 -0.0041047293 -0.001562739 0.0039050334 -10.843871 0 8900 -10.843871 -10.843871 0.00520567 0.0046061832 0.0061130735 0.0048977532 -10.843871 0 9000 -10.843871 -10.843871 -0.00029597957 -0.00016686711 0.00019088063 -0.00091195225 -10.843871 0 9002 -10.843871 -10.843871 0.0002179776 6.4612326e-05 6.8572972e-05 0.00052074751 -10.843871 0 Loop time of 4.88724 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438431021 -10.8438707995 -10.8438707995 Force two-norm initial, final = 0.0211733 1.56572e-06 Force max component initial, final = 0.0180342 1.36729e-06 Final line search alpha, max atom move = 1 1.36729e-06 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3005 | 4.3005 | 4.3005 | 0.0 | 87.99 Neigh | 0.019558 | 0.019558 | 0.019558 | 0.0 | 0.40 Comm | 0.086132 | 0.086132 | 0.086132 | 0.0 | 1.76 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.42 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.45 Other | | 0.4382 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9002 -10.843386 -10.843386 1.1266453 -0.48911797 1.247663 2.621391 -10.843386 0 9100 -10.843391 -10.843391 -0.012978371 -0.11636323 0.0066459726 0.070782149 -10.843391 0 9200 -10.843391 -10.843391 0.0024647643 0.0038856625 0.002826905 0.0006817253 -10.843391 0 9300 -10.843391 -10.843391 -7.527405e-05 -3.3032738e-05 -9.4979118e-05 -9.7810294e-05 -10.843391 0 9361 -10.843391 -10.843391 -2.8044674e-08 1.72261e-07 2.5516532e-07 -5.1156035e-07 -10.843391 0 Loop time of 2.16644 on 1 procs for 359 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433855854 -10.8433907411 -10.8433907411 Force two-norm initial, final = 0.00795974 6.30115e-09 Force max component initial, final = 0.00688356 1.34332e-09 Final line search alpha, max atom move = 0.5 6.71658e-10 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8972 | 1.8972 | 1.8972 | 0.0 | 87.57 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Comm | 0.053444 | 0.053444 | 0.053444 | 0.0 | 2.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.2139 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9361 -10.8439 -10.8439 -0.75854471 0.25862437 -0.71141616 -1.8228423 -10.8439 0 9400 -10.843902 -10.843902 0.0015770382 -0.0086098648 0.0059713283 0.0073696512 -10.843902 0 9500 -10.843902 -10.843902 0.0013725986 -0.013563893 0.0026721474 0.015009541 -10.843902 0 9568 -10.843902 -10.843902 8.9530393e-06 2.4461271e-05 -8.9523534e-05 9.1921381e-05 -10.843902 0 Loop time of 1.24709 on 1 procs for 207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438998877 -10.8439022583 -10.8439022583 Force two-norm initial, final = 0.00532781 4.44975e-07 Force max component initial, final = 0.00478683 2.41388e-07 Final line search alpha, max atom move = 0.5 1.20694e-07 Iterations, force evaluations = 207 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073485 | 0.0073485 | 0.0073485 | 0.0 | 0.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.03 Other | | 0.1408 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9568 -10.845345 -10.845345 -2.1844998 1.76196 -2.5787541 -5.7367053 -10.845345 0 9600 -10.845363 -10.845363 -0.34809394 -0.76794811 -1.2073916 0.93105789 -10.845363 0 9700 -10.845364 -10.845364 0.027771005 -0.026309333 -0.0049292109 0.11455156 -10.845364 0 9800 -10.845365 -10.845365 -0.020358362 -0.022144153 -0.059444222 0.02051329 -10.845365 0 9900 -10.845365 -10.845365 -0.041676916 -0.042389455 -0.021174977 -0.061466318 -10.845365 0 10000 -10.845365 -10.845365 -0.0053280415 -0.011679941 0.011707855 -0.016012039 -10.845365 0 10100 -10.845365 -10.845365 -0.00034512894 -0.00018667822 -0.00050393311 -0.00034477549 -10.845365 0 10200 -10.845365 -10.845365 -5.7348888e-06 -2.7206269e-05 3.0894368e-06 6.912166e-06 -10.845365 0 10274 -10.845365 -10.845365 2.4768254e-10 -1.0216156e-08 2.8840918e-08 -1.7881715e-08 -10.845365 0 Loop time of 4.26038 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453454465 -10.8453646709 -10.8453646709 Force two-norm initial, final = 0.0175153 2.5079e-09 Force max component initial, final = 0.0150643 5.98023e-10 Final line search alpha, max atom move = 0.5 2.99011e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6219 | 3.6219 | 3.6219 | 0.0 | 85.01 Neigh | 0.0032787 | 0.0032787 | 0.0032787 | 0.0 | 0.08 Comm | 0.15103 | 0.15103 | 0.15103 | 0.0 | 3.54 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.51 Other | | 0.4622 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10274 -10.847644 -10.847644 -3.163889 3.9729406 -4.3601802 -9.1044273 -10.847644 0 10300 -10.84769 -10.84769 0.12866273 0.25626253 1.2507047 -1.1209791 -10.84769 0 10400 -10.847693 -10.847693 -0.0042317821 -0.010336879 -0.008194566 0.0058360991 -10.847693 0 10500 -10.847693 -10.847693 -0.00017378571 0.0022121671 0.0020136607 -0.0047471849 -10.847693 0 10600 -10.847693 -10.847693 3.7779183e-05 -7.4862146e-05 -8.00217e-05 0.0002682214 -10.847693 0 10629 -10.847693 -10.847693 2.8761979e-08 4.9834134e-05 -5.4297426e-05 4.5495778e-06 -10.847693 0 Loop time of 2.16441 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8476439958 -10.8476933502 -10.8476933502 Force two-norm initial, final = 0.0290449 2.73055e-07 Force max component initial, final = 0.0239059 1.42561e-07 Final line search alpha, max atom move = 0.5 7.12806e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9462 | 1.9462 | 1.9462 | 0.0 | 89.92 Neigh | 0.0032811 | 0.0032811 | 0.0032811 | 0.0 | 0.15 Comm | 0.094232 | 0.094232 | 0.094232 | 0.0 | 4.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.03 Other | | 0.1199 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 10629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -10.850657 -10.850657 -3.8791629 6.3253992 -6.0931955 -11.869692 -10.850657 0 10700 -10.850741 -10.850741 0.28548818 0.028055078 0.26988847 0.55852099 -10.850741 0 10800 -10.850742 -10.850742 0.00085314631 0.0087640111 -0.011078473 0.0048739005 -10.850742 0 10900 -10.850742 -10.850742 0.00035175253 -0.0010230138 0.0036775112 -0.0015992398 -10.850742 0 10979 -10.850742 -10.850742 -0.0001096852 -0.00014051324 -0.00015045303 -3.8089327e-05 -10.850742 0 Loop time of 2.14827 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.850657028 -10.8507418985 -10.8507418985 Force two-norm initial, final = 0.0394628 5.85776e-07 Force max component initial, final = 0.0311633 3.94981e-07 Final line search alpha, max atom move = 1 3.94981e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.834 | 1.834 | 1.834 | 0.0 | 85.37 Neigh | 0.066912 | 0.066912 | 0.066912 | 0.0 | 3.11 Comm | 0.053663 | 0.053663 | 0.053663 | 0.0 | 2.50 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.1929 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 10979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10979 -10.854148 -10.854148 -4.3649161 8.46139 -7.7711789 -13.784959 -10.854148 0 11000 -10.854251 -10.854251 -0.21279836 -0.12069757 -0.43284704 -0.084850465 -10.854251 0 11100 -10.854261 -10.854261 0.076817954 0.14010286 0.17802582 -0.087674826 -10.854261 0 11200 -10.854262 -10.854262 0.065466678 -0.042616123 0.058405493 0.18061066 -10.854262 0 11300 -10.854262 -10.854262 0.074722556 0.23709379 -0.12258375 0.10965762 -10.854262 0 11400 -10.854263 -10.854263 0.007268923 0.0086880703 -0.0038135736 0.016932272 -10.854263 0 11500 -10.854263 -10.854263 0.00044515596 0.0004086277 0.0017854532 -0.00085861305 -10.854263 0 11600 -10.854263 -10.854263 0.00068078788 0.00062424368 0.00030992005 0.0011081999 -10.854263 0 11700 -10.854263 -10.854263 -0.00011596789 -0.00035903141 -0.00045854427 0.00046967202 -10.854263 0 11800 -10.854263 -10.854263 -7.4082409e-06 1.9456545e-07 -1.3635329e-05 -8.7839585e-06 -10.854263 0 11900 -10.854263 -10.854263 -4.5549339e-07 -1.0331553e-06 1.1868845e-06 -1.5202093e-06 -10.854263 0 Loop time of 5.58698 on 1 procs for 921 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8541482751 -10.8542626805 -10.8542626805 Force two-norm initial, final = 0.0478575 9.91054e-09 Force max component initial, final = 0.0361866 3.99096e-09 Final line search alpha, max atom move = 1 3.99096e-09 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7498 | 4.7498 | 4.7498 | 0.0 | 85.01 Neigh | 0.046296 | 0.046296 | 0.046296 | 0.0 | 0.83 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 3.00 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.03 Other | | 0.6212 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 11900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11900 -10.857729 -10.857729 -4.4498227 10.07968 -9.3167516 -14.112396 -10.857729 0 12000 -10.857849 -10.857849 0.033219547 0.26658024 -0.19448778 0.027566181 -10.857849 0 12100 -10.857849 -10.857849 0.021077801 -0.0076643421 -0.0087993382 0.079697084 -10.857849 0 12200 -10.857849 -10.857849 0.002521711 -0.012014298 0.012365647 0.0072137842 -10.857849 0 12300 -10.857849 -10.857849 0.0022957012 0.007707362 -0.0022322515 0.0014119931 -10.857849 0 12400 -10.857849 -10.857849 0.00017791473 0.00031399445 3.5174615e-05 0.00018457513 -10.857849 0 12500 -10.857849 -10.857849 0.00040902611 -0.0002793405 0.00053770922 0.00096870961 -10.857849 0 12600 -10.857849 -10.857849 8.7694963e-05 0.00018213276 3.0302575e-05 5.0649557e-05 -10.857849 0 12606 -10.857849 -10.857849 -8.95327e-08 -2.6190892e-08 -8.9356725e-08 -1.5305048e-07 -10.857849 0 Loop time of 4.28769 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8577292021 -10.8578494555 -10.8578494555 Force two-norm initial, final = 0.0523714 4.65428e-08 Force max component initial, final = 0.0370403 1.10835e-08 Final line search alpha, max atom move = 0.5 5.54174e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6814 | 3.6814 | 3.6814 | 0.0 | 85.86 Neigh | 0.04633 | 0.04633 | 0.04633 | 0.0 | 1.08 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 2.40 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.03 Other | | 0.4554 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 12606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12606 -10.860787 -10.860787 -3.9040554 10.79803 -10.582642 -11.927555 -10.860787 0 12700 -10.860876 -10.860876 0.089130445 0.75998386 -0.93205255 0.43946003 -10.860876 0 12800 -10.860877 -10.860877 0.0066080954 0.021756609 0.0034394023 -0.0053717249 -10.860877 0 12900 -10.860877 -10.860877 0.00095976705 0.0015395916 0.0015110077 -0.00017129812 -10.860877 0 12938 -10.860877 -10.860877 7.0721988e-05 0.00018535107 -0.00021246271 0.00023927761 -10.860877 0 Loop time of 2.03157 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 = -10.8607873809 -10.8608767203 -10.8608767203 Force two-norm initial, final = 0.0510527 1.56589e-06 Force max component initial, final = 0.0313009 6.27968e-07 Final line search alpha, max atom move = 1 6.27968e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6668 | 1.6668 | 1.6668 | 0.0 | 82.05 Neigh | 0.022622 | 0.022622 | 0.022622 | 0.0 | 1.11 Comm | 0.069054 | 0.069054 | 0.069054 | 0.0 | 3.40 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.03 Other | | 0.2723 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 12938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12938 -10.862497 -10.862497 -2.2598875 11.120485 -11.324078 -6.5760694 -10.862497 0 13000 -10.862531 -10.862531 -0.11862694 -0.13215541 -0.049844517 -0.1738809 -10.862531 0 13100 -10.862532 -10.862532 0.012535389 0.012117958 -0.051493879 0.076982087 -10.862532 0 13200 -10.862532 -10.862532 -0.0042681547 -0.0047779404 0.064706684 -0.072733208 -10.862532 0 13300 -10.862532 -10.862532 0.016344271 0.15722878 0.047929756 -0.15612572 -10.862532 0 13400 -10.862533 -10.862533 0.001259665 -0.00074385296 0.00051709927 0.0040057488 -10.862533 0 13500 -10.862533 -10.862533 -0.00017298468 -0.00018196652 -0.00013647037 -0.00020051716 -10.862533 0 13529 -10.862533 -10.862533 -4.4408143e-06 2.1559029e-06 -4.0881959e-05 2.5403613e-05 -10.862533 0 Loop time of 3.58484 on 1 procs for 591 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 = -10.8624972255 -10.8625325276 -10.8625325276 Force two-norm initial, final = 0.0452715 1.39528e-07 Force max component initial, final = 0.0297132 1.0729e-07 Final line search alpha, max atom move = 1 1.0729e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1031 | 3.1031 | 3.1031 | 0.0 | 86.56 Neigh | 0.044521 | 0.044521 | 0.044521 | 0.0 | 1.24 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 4.12 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.57 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.03 Other | | 0.2679 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13529 -10.862015 -10.862015 0.71433514 11.343992 -11.304125 2.1031382 -10.862015 0 13600 -10.86203 -10.86203 0.029597488 -0.21337845 -0.13409795 0.43626886 -10.86203 0 13700 -10.86203 -10.86203 -0.030331413 -0.010332712 -0.0029594865 -0.07770204 -10.86203 0 13800 -10.86203 -10.86203 -0.0040656507 -0.0079379039 -0.0086282345 0.0043691862 -10.86203 0 13900 -10.86203 -10.86203 -0.01505502 -0.012530607 -0.016632749 -0.016001703 -10.86203 0 14000 -10.86203 -10.86203 -0.0039248474 -0.0014978002 -0.0065822878 -0.0036944543 -10.86203 0 14100 -10.86203 -10.86203 -0.00034853054 0.00019282581 -0.00085439346 -0.00038402398 -10.86203 0 14200 -10.86203 -10.86203 -1.2113157e-05 -1.077709e-05 -9.3490305e-05 6.7927923e-05 -10.86203 0 14235 -10.86203 -10.86203 -3.2902034e-07 -5.7795169e-07 -3.203335e-07 -8.8775839e-08 -10.86203 0 Loop time of 4.24563 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8620150082 -10.8620304025 -10.8620304025 Force two-norm initial, final = 0.0424348 1.04189e-07 Force max component initial, final = 0.0297633 2.11168e-08 Final line search alpha, max atom move = 0.5 1.05584e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6239 | 3.6239 | 3.6239 | 0.0 | 85.36 Neigh | 0.017388 | 0.017388 | 0.017388 | 0.0 | 0.41 Comm | 0.18404 | 0.18404 | 0.18404 | 0.0 | 4.33 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.49 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.03 Other | | 0.3981 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 14235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14235 -10.858758 -10.858758 4.508856 10.628232 -10.450728 13.349063 -10.858758 0 14300 -10.858861 -10.858861 1.0190041 1.0538777 0.99006923 1.0130653 -10.858861 0 14400 -10.858867 -10.858867 0.010740972 -0.036559673 0.046523757 0.022258833 -10.858867 0 14500 -10.858867 -10.858867 0.022568164 0.087280496 -0.053893551 0.034317546 -10.858867 0 14600 -10.858867 -10.858867 0.0038889842 0.00127778 0.0059876771 0.0044014955 -10.858867 0 14700 -10.858867 -10.858867 0.0010101473 0.00095824107 0.0013574839 0.00071471685 -10.858867 0 14800 -10.858867 -10.858867 0.00013331489 5.1212358e-05 0.00018104198 0.00016769032 -10.858867 0 14900 -10.858867 -10.858867 4.8834053e-06 5.1278369e-06 2.9729085e-06 6.5494706e-06 -10.858867 0 15000 -10.858867 -10.858867 -3.6031243e-08 -6.7063443e-08 1.6102612e-09 -4.2640547e-08 -10.858867 0 15100 -10.858867 -10.858867 5.4409976e-08 4.1080829e-09 9.6319767e-08 6.2802078e-08 -10.858867 0 15126 -10.858867 -10.858867 9.7495869e-09 1.7761915e-08 3.1912128e-09 8.2956328e-09 -10.858867 0 Loop time of 5.39773 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 = -10.8587582762 -10.8588671465 -10.8588671465 Force two-norm initial, final = 0.0531679 5.8982e-11 Force max component initial, final = 0.0350248 4.66005e-11 Final line search alpha, max atom move = 1 4.66005e-11 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7017 | 4.7017 | 4.7017 | 0.0 | 87.11 Neigh | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.44 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 2.78 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.41 Other | | 0.4998 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 15126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15126 -10.852705 -10.852705 8.3995407 8.7856237 -9.0177718 25.43077 -10.852705 0 15200 -10.853045 -10.853045 -0.29283951 -0.31423409 -0.29839713 -0.26588732 -10.853045 0 15300 -10.853047 -10.853047 -0.11567326 -0.076531916 -0.0953513 -0.17513655 -10.853047 0 15400 -10.853048 -10.853048 -0.14072426 -0.15060935 -0.22790651 -0.043656929 -10.853048 0 15500 -10.85305 -10.85305 -0.0011108562 0.010879926 -0.077183828 0.062971333 -10.85305 0 15600 -10.853051 -10.853051 -0.028031296 -0.032219682 -0.079648647 0.027774442 -10.853051 0 15700 -10.853051 -10.853051 -0.0050954526 -0.020293506 0.010737579 -0.0057304311 -10.853051 0 15800 -10.853051 -10.853051 -0.01044215 0.027250471 -0.012364241 -0.04621268 -10.853051 0 15900 -10.853051 -10.853051 -0.0031581327 -0.0072774044 -0.014760559 0.012563566 -10.853051 0 16000 -10.853051 -10.853051 -0.00014961851 -0.00040841481 -0.0051292786 0.0050888379 -10.853051 0 16100 -10.853051 -10.853051 0.00061298871 2.9347846e-05 -0.0032785467 0.0050881649 -10.853051 0 16200 -10.853051 -10.853051 0.00022866944 0.00026971274 0.00027653639 0.00013975917 -10.853051 0 16300 -10.853051 -10.853051 3.1911629e-06 1.2474528e-05 1.473987e-05 -1.764091e-05 -10.853051 0 16400 -10.853051 -10.853051 -4.0038738e-06 1.3590309e-06 -2.0293422e-07 -1.3167718e-05 -10.853051 0 16500 -10.853051 -10.853051 -2.6229298e-06 -2.9786276e-06 -2.79452e-06 -2.0956418e-06 -10.853051 0 16600 -10.853051 -10.853051 2.2939132e-07 1.4515175e-07 3.0831763e-07 2.3470459e-07 -10.853051 0 16639 -10.853051 -10.853051 -7.1735769e-09 -1.3252256e-08 6.307523e-09 -1.4575998e-08 -10.853051 0 Loop time of 9.17092 on 1 procs for 1513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.852705329 -10.853050772 -10.853050772 Force two-norm initial, final = 0.0760709 7.58429e-11 Force max component initial, final = 0.0667339 3.82448e-11 Final line search alpha, max atom move = 1 3.82448e-11 Iterations, force evaluations = 1513 3019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9499 | 7.9499 | 7.9499 | 0.0 | 86.69 Neigh | 0.062995 | 0.062995 | 0.062995 | 0.0 | 0.69 Comm | 0.25416 | 0.25416 | 0.25416 | 0.0 | 2.77 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Modify | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 0.03 Other | | 0.9004 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 16639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16639 -10.844465 -10.844465 11.510003 6.0181055 -7.3503476 35.862252 -10.844465 0 16700 -10.845102 -10.845102 0.043147206 0.27028352 -0.68996015 0.54911825 -10.845102 0 16800 -10.845114 -10.845114 0.009718342 -0.025539432 0.041415929 0.013278529 -10.845114 0 16900 -10.845114 -10.845114 0.0079522343 -0.0029322512 0.019880972 0.0069079823 -10.845114 0 17000 -10.845114 -10.845114 -0.0044774369 0.00028329733 0.011304829 -0.025020438 -10.845114 0 17100 -10.845114 -10.845114 0.0010568628 0.0011618447 0.0011220909 0.00088665297 -10.845114 0 17146 -10.845114 -10.845114 5.7730813e-06 -3.2928966e-05 4.7451192e-05 2.797018e-06 -10.845114 0 Loop time of 3.18567 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 = -10.8444649851 -10.8451139254 -10.8451139254 Force two-norm initial, final = 0.0997715 3.25937e-07 Force max component initial, final = 0.0941334 1.24617e-07 Final line search alpha, max atom move = 1 1.24617e-07 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.714 | 2.714 | 2.714 | 0.0 | 85.19 Neigh | 0.053477 | 0.053477 | 0.053477 | 0.0 | 1.68 Comm | 0.12139 | 0.12139 | 0.12139 | 0.0 | 3.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.03 Other | | 0.2956 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 17146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17146 -10.834965 -10.834965 13.552104 3.0886775 -5.561176 43.128812 -10.834965 0 17200 -10.835849 -10.835849 0.16067177 -0.29394854 -0.50705643 1.2830203 -10.835849 0 17300 -10.835868 -10.835868 0.11797698 0.051224469 0.14568231 0.15702417 -10.835868 0 17400 -10.835869 -10.835869 -0.0019234466 0.23236877 -0.2403201 0.0021809899 -10.835869 0 17500 -10.835869 -10.835869 -0.11792793 -0.16143669 -0.14627615 -0.04607096 -10.835869 0 17600 -10.835869 -10.835869 0.025589044 0.028815656 0.026885425 0.021066049 -10.835869 0 17700 -10.835869 -10.835869 -0.0028933864 -0.0038855893 -0.0037208703 -0.0010736996 -10.835869 0 17800 -10.835869 -10.835869 0.00070006811 0.0010278472 0.0010326898 3.9667335e-05 -10.835869 0 17900 -10.835869 -10.835869 0.00014757593 0.00047763307 0.00069528868 -0.00073019394 -10.835869 0 18000 -10.835869 -10.835869 0.00014458482 6.4957628e-06 -1.9693704e-05 0.0004469524 -10.835869 0 18010 -10.835869 -10.835869 -7.0728704e-05 -6.9255867e-05 -6.2911018e-05 -8.0019228e-05 -10.835869 0 Loop time of 5.28286 on 1 procs for 864 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 = -10.8349653952 -10.8358691513 -10.8358691513 Force two-norm initial, final = 0.117365 3.35631e-07 Force max component initial, final = 0.113251 2.10089e-07 Final line search alpha, max atom move = 1 2.10089e-07 Iterations, force evaluations = 864 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3938 | 4.3938 | 4.3938 | 0.0 | 83.17 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 2.09 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 3.30 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.39 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.03 Other | | 0.5821 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 18010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18010 -10.825109 -10.825109 14.656952 0.67830266 -3.9037776 47.196332 -10.825109 0 18100 -10.826133 -10.826133 -1.3202381 0.052408538 -1.979205 -2.0339179 -10.826133 0 18200 -10.826153 -10.826153 0.119954 0.17484258 0.24634546 -0.061326021 -10.826153 0 18300 -10.826155 -10.826155 -0.19261638 -0.33710988 0.07286379 -0.31360304 -10.826155 0 18400 -10.826156 -10.826156 -0.013356372 -0.0044133433 0.033041953 -0.068697725 -10.826156 0 18500 -10.826156 -10.826156 -0.0017206761 -0.0038713111 -0.0032980388 0.0020073216 -10.826156 0 18600 -10.826156 -10.826156 1.8338815e-05 2.1147337e-05 -3.340329e-05 6.7272398e-05 -10.826156 0 18644 -10.826156 -10.826156 -0.00021320562 -0.00026495495 -0.00011561755 -0.00025904437 -10.826156 0 Loop time of 3.96606 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 = -10.825109332 -10.8261556017 -10.8261556017 Force two-norm initial, final = 0.127497 1.02161e-06 Force max component initial, final = 0.12399 6.96541e-07 Final line search alpha, max atom move = 1 6.96541e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2794 | 3.2794 | 3.2794 | 0.0 | 82.69 Neigh | 0.17593 | 0.17593 | 0.17593 | 0.0 | 4.44 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 3.60 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.03 Other | | 0.3665 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 18644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18644 -10.815617 -10.815617 14.928724 -0.93185268 -2.536452 48.254477 -10.815617 0 18700 -10.816654 -10.816654 0.011659485 -0.38595611 -0.16883726 0.58977183 -10.816654 0 18800 -10.816677 -10.816677 -0.014503224 -0.081403273 -0.05916655 0.097060152 -10.816677 0 18900 -10.816678 -10.816678 0.05371892 0.13051582 0.22996586 -0.19932491 -10.816678 0 19000 -10.816678 -10.816678 0.55628097 0.470782 0.22527599 0.97278492 -10.816678 0 19100 -10.816679 -10.816679 0.016609664 0.020426784 0.044105977 -0.014703769 -10.816679 0 19159 -10.816679 -10.816679 -0.00020205595 -0.00026834845 -1.8322702e-05 -0.00031949671 -10.816679 0 Loop time of 3.18445 on 1 procs for 515 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8156169301 -10.8166787809 -10.8166787809 Force two-norm initial, final = 0.130031 1.29424e-06 Force max component initial, final = 0.126839 8.39734e-07 Final line search alpha, max atom move = 1 8.39734e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7344 | 2.7344 | 2.7344 | 0.0 | 85.87 Neigh | 0.031542 | 0.031542 | 0.031542 | 0.0 | 0.99 Comm | 0.18246 | 0.18246 | 0.18246 | 0.0 | 5.73 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.03 Other | | 0.2348 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 19159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19159 -10.806955 -10.806955 14.462091 -1.782968 -1.5240993 46.69334 -10.806955 0 19200 -10.807897 -10.807897 -1.4127488 0.21069266 -2.3175905 -2.1313485 -10.807897 0 19300 -10.807927 -10.807927 -0.92565763 -0.40317649 -1.3409984 -1.032798 -10.807927 0 19400 -10.807927 -10.807927 0.12139978 0.018637706 0.19530597 0.15025566 -10.807927 0 19500 -10.807928 -10.807928 -0.0024076366 -0.03779757 0.027160213 0.0034144467 -10.807928 0 19600 -10.807928 -10.807928 -0.0010215361 0.0016669411 0.012696627 -0.017428176 -10.807928 0 19700 -10.807928 -10.807928 0.0024246715 0.0099478846 -0.012248138 0.0095742684 -10.807928 0 19800 -10.807928 -10.807928 0.0014395393 -0.018235515 0.0023303869 0.020223746 -10.807928 0 19900 -10.807928 -10.807928 -0.002973086 -0.0044875864 -0.0014558136 -0.0029758581 -10.807928 0 20000 -10.807928 -10.807928 -0.00076721963 -0.00023874504 -0.00096101864 -0.0011018952 -10.807928 0 20093 -10.807928 -10.807928 2.1779232e-05 2.8755781e-05 0.00015974494 -0.00012316303 -10.807928 0 Loop time of 5.78202 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8069545774 -10.8079277211 -10.8079277211 Force two-norm initial, final = 0.125714 5.38903e-07 Force max component initial, final = 0.122807 4.20366e-07 Final line search alpha, max atom move = 1 4.20366e-07 Iterations, force evaluations = 934 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8191 | 4.8191 | 4.8191 | 0.0 | 83.35 Neigh | 0.11979 | 0.11979 | 0.11979 | 0.0 | 2.07 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 2.65 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.38 Other | | 0.6676 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 20093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20093 -10.799354 -10.799354 13.355334 -2.2059892 -0.84669206 43.118683 -10.799354 0 20100 -10.799904 -10.799904 2.6878308 1.9731682 2.2184652 3.871859 -10.799904 0 20200 -10.800175 -10.800175 -0.058764605 -0.016164759 -0.07094525 -0.089183806 -10.800175 0 20300 -10.800175 -10.800175 -0.036984974 -0.16521407 0.042834991 0.011424158 -10.800175 0 20400 -10.800176 -10.800176 -0.00027761306 -0.011398699 0.055870433 -0.045304573 -10.800176 0 20500 -10.800176 -10.800176 -0.0025873269 0.0012993061 0.0040200136 -0.0130813 -10.800176 0 20600 -10.800176 -10.800176 0.00095477931 0.0024963008 0.00043321407 -6.5176968e-05 -10.800176 0 20700 -10.800176 -10.800176 0.0014871824 0.00206923 0.00059568565 0.0017966317 -10.800176 0 20800 -10.800176 -10.800176 -1.7553971e-06 -8.3618437e-05 8.2685031e-05 -4.3327859e-06 -10.800176 0 20900 -10.800176 -10.800176 -3.9447561e-08 1.8083718e-06 5.451284e-06 -7.3779985e-06 -10.800176 0 21000 -10.800176 -10.800176 1.0255182e-07 -2.5486442e-07 -2.1215857e-06 2.6841055e-06 -10.800176 0 21059 -10.800176 -10.800176 -1.0718567e-08 -1.1896784e-08 -1.7666943e-08 -2.5919748e-09 -10.800176 0 Loop time of 5.94132 on 1 procs for 966 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 = -10.7993542438 -10.8001756052 -10.8001756052 Force two-norm initial, final = 0.11607 7.83587e-11 Force max component initial, final = 0.113473 4.65168e-11 Final line search alpha, max atom move = 1 4.65168e-11 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0751 | 5.0751 | 5.0751 | 0.0 | 85.42 Neigh | 0.11639 | 0.11639 | 0.11639 | 0.0 | 1.96 Comm | 0.21106 | 0.21106 | 0.21106 | 0.0 | 3.55 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.35 Modify | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.03 Other | | 0.5161 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 21059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21059 -10.792862 -10.792862 11.45986 -2.9624864 -0.52335174 37.865418 -10.792862 0 21100 -10.793454 -10.793454 -4.0801529 -6.5514169 -1.1023387 -4.586703 -10.793454 0 21200 -10.793488 -10.793488 -0.45258355 -0.98303477 -0.90179479 0.52707892 -10.793488 0 21300 -10.793495 -10.793495 -0.20917016 0.16569883 -0.33091121 -0.4622981 -10.793495 0 21400 -10.793497 -10.793497 -0.20273404 -0.56717222 0.14145769 -0.1824876 -10.793497 0 21500 -10.793498 -10.793498 0.019405161 0.023177392 -0.0024248927 0.037462984 -10.793498 0 21600 -10.793498 -10.793498 0.012972953 0.0042226627 0.025654025 0.0090421731 -10.793498 0 21700 -10.793498 -10.793498 0.015204005 0.033636828 0.01605757 -0.0040823827 -10.793498 0 21800 -10.793498 -10.793498 -0.0020743946 -0.0056753909 -0.0014123909 0.00086459804 -10.793498 0 21900 -10.793498 -10.793498 -0.00043745977 -0.00060029169 -0.00078234124 7.0253622e-05 -10.793498 0 22000 -10.793498 -10.793498 -4.3381291e-05 -3.1985847e-05 -6.171057e-05 -3.6447455e-05 -10.793498 0 22013 -10.793498 -10.793498 -5.531827e-07 -1.7088633e-06 -1.1867442e-06 1.2360594e-06 -10.793498 0 Loop time of 5.84519 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 = -10.7928623025 -10.7934981107 -10.7934981107 Force two-norm initial, final = 0.102091 1.11586e-08 Force max component initial, final = 0.0997053 4.50235e-09 Final line search alpha, max atom move = 1 4.50235e-09 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0136 | 5.0136 | 5.0136 | 0.0 | 85.77 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 1.94 Comm | 0.25497 | 0.25497 | 0.25497 | 0.0 | 4.36 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.022282 | 0.022282 | 0.022282 | 0.0 | 0.38 Other | | 0.4407 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 22013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22013 -10.787403 -10.787403 9.363894 -3.4996148 -0.21734974 31.808646 -10.787403 0 22100 -10.787849 -10.787849 0.43519209 2.0452805 0.34133048 -1.0810348 -10.787849 0 22200 -10.787858 -10.787858 -0.23432529 0.079605091 -0.32449376 -0.45808721 -10.787858 0 22300 -10.787859 -10.787859 -0.05515966 -0.23237123 0.26658648 -0.19969422 -10.787859 0 22400 -10.787861 -10.787861 0.035288453 -0.015554887 -0.051393671 0.17281392 -10.787861 0 22500 -10.787861 -10.787861 0.012564898 -0.010531442 -0.0060199704 0.054246106 -10.787861 0 22600 -10.787861 -10.787861 0.010007339 -0.0098724755 0.0022424994 0.037651993 -10.787861 0 22700 -10.787861 -10.787861 0.0034801577 -0.0023878239 0.0021478151 0.010680482 -10.787861 0 22784 -10.787861 -10.787861 -0.00089198611 -0.0015571036 -0.0012141024 9.5247633e-05 -10.787861 0 Loop time of 4.75741 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 = -10.787402545 -10.787860951 -10.787860951 Force two-norm initial, final = 0.0860421 5.60127e-06 Force max component initial, final = 0.0837999 4.10427e-06 Final line search alpha, max atom move = 1 4.10427e-06 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9953 | 3.9953 | 3.9953 | 0.0 | 83.98 Neigh | 0.13911 | 0.13911 | 0.13911 | 0.0 | 2.92 Comm | 0.15947 | 0.15947 | 0.15947 | 0.0 | 3.35 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.03 Other | | 0.4617 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 22784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22784 -10.782906 -10.782906 7.7493054 -3.0884617 0.14569858 26.190679 -10.782906 0 22800 -10.783163 -10.783163 3.0417864 3.6350378 0.33029238 5.160029 -10.783163 0 22900 -10.783222 -10.783222 -1.0334617 -1.3857068 -2.3853 0.67062167 -10.783222 0 23000 -10.783223 -10.783223 -0.020973306 -0.039522842 -0.024405652 0.0010085777 -10.783223 0 23100 -10.783223 -10.783223 -0.00033609141 -0.00057737874 -0.00071113636 0.00028024086 -10.783223 0 23136 -10.783223 -10.783223 -2.3566897e-05 5.1653829e-05 -4.6155052e-05 -7.6199468e-05 -10.783223 0 Loop time of 2.19442 on 1 procs for 352 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 = -10.7829056464 -10.783223484 -10.783223484 Force two-norm initial, final = 0.0709291 6.01279e-07 Force max component initial, final = 0.0690294 2.00835e-07 Final line search alpha, max atom move = 1 2.00835e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8588 | 1.8588 | 1.8588 | 0.0 | 84.71 Neigh | 0.030295 | 0.030295 | 0.030295 | 0.0 | 1.38 Comm | 0.070533 | 0.070533 | 0.070533 | 0.0 | 3.21 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.94 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.2135 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 23136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23136 -10.779357 -10.779357 6.4887051 -2.0512299 0.49784898 21.019496 -10.779357 0 23200 -10.779561 -10.779561 0.31760891 0.083153262 -0.22510659 1.09478 -10.779561 0 23300 -10.779565 -10.779565 -0.049872193 -0.13782067 0.020742151 -0.032538061 -10.779565 0 23400 -10.779565 -10.779565 0.0051107748 -0.0093861815 -0.00044748735 0.025165993 -10.779565 0 23500 -10.779565 -10.779565 0.0037288955 0.0041717064 0.0040547559 0.0029602241 -10.779565 0 23600 -10.779565 -10.779565 0.0023268362 0.0010483536 0.0070526142 -0.0011204591 -10.779565 0 23700 -10.779565 -10.779565 4.9152067e-07 -4.7239824e-05 8.8617515e-06 3.9852634e-05 -10.779565 0 23800 -10.779565 -10.779565 -6.3912621e-06 -1.1069862e-05 -2.9376006e-06 -5.1663234e-06 -10.779565 0 23801 -10.779565 -10.779565 9.2594798e-06 -1.6873292e-06 2.3999512e-05 5.466257e-06 -10.779565 0 Loop time of 4.02518 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 = -10.779356561 -10.7795651865 -10.7795651865 Force two-norm initial, final = 0.0568244 6.92086e-08 Force max component initial, final = 0.0554208 6.32955e-08 Final line search alpha, max atom move = 1 6.32955e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4294 | 3.4294 | 3.4294 | 0.0 | 85.20 Neigh | 0.046577 | 0.046577 | 0.046577 | 0.0 | 1.16 Comm | 0.24015 | 0.24015 | 0.24015 | 0.0 | 5.97 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.54 Other | | 0.287 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23801 -10.776738 -10.776738 5.191158 -0.98826183 0.72207663 15.839659 -10.776738 0 23900 -10.776859 -10.776859 1.0102594 0.60936258 1.2852594 1.1361562 -10.776859 0 24000 -10.77686 -10.77686 -0.0049719783 0.014541663 0.047940642 -0.07739824 -10.77686 0 24100 -10.77686 -10.77686 0.0066191762 0.010685968 0.020043812 -0.010872251 -10.77686 0 24200 -10.77686 -10.77686 0.0026809033 -0.0042124949 -0.0046588764 0.016914081 -10.77686 0 24300 -10.77686 -10.77686 8.9794818e-05 0.00026123617 -9.0934823e-05 9.9083112e-05 -10.77686 0 24400 -10.77686 -10.77686 0.00055491999 0.00068265983 -7.9937085e-05 0.0010620372 -10.77686 0 24500 -10.77686 -10.77686 8.2745575e-05 0.00027679699 7.6368412e-06 -3.6197103e-05 -10.77686 0 24507 -10.77686 -10.77686 -7.9311448e-08 -5.3204408e-07 1.7173408e-06 -1.4232311e-06 -10.77686 0 Loop time of 4.24654 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7767377081 -10.7768597137 -10.7768597137 Force two-norm initial, final = 0.042749 3.03109e-07 Force max component initial, final = 0.0417769 7.42136e-08 Final line search alpha, max atom move = 0.5 3.71068e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6618 | 3.6618 | 3.6618 | 0.0 | 86.23 Neigh | 0.004391 | 0.004391 | 0.004391 | 0.0 | 0.10 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 3.38 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.03 Other | | 0.4349 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24507 -10.775009 -10.775009 3.7243431 -0.25947533 0.74373216 10.688773 -10.775009 0 24600 -10.775066 -10.775066 -0.02284678 -0.086090104 0.16300809 -0.14545833 -10.775066 0 24700 -10.775067 -10.775067 -0.009547599 -0.038895394 -0.023908707 0.034161305 -10.775067 0 24800 -10.775067 -10.775067 0.025129443 0.04028661 0.01552293 0.019578791 -10.775067 0 24900 -10.775067 -10.775067 -0.0052826292 0.00081997723 -0.014503366 -0.0021644986 -10.775067 0 25000 -10.775067 -10.775067 -4.0432607e-05 -0.00030312898 0.00025066757 -6.8836408e-05 -10.775067 0 25100 -10.775067 -10.775067 0.00024971228 0.00057154506 -9.6024407e-05 0.00027361619 -10.775067 0 25136 -10.775067 -10.775067 -7.8504413e-05 3.8294621e-05 -0.00021038313 -6.3424735e-05 -10.775067 0 Loop time of 3.8201 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7750088879 -10.7750666833 -10.7750666833 Force two-norm initial, final = 0.0288555 5.90042e-07 Force max component initial, final = 0.0281989 5.55117e-07 Final line search alpha, max atom move = 1 5.55117e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2196 | 3.2196 | 3.2196 | 0.0 | 84.28 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 0.71 Comm | 0.17774 | 0.17774 | 0.17774 | 0.0 | 4.65 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.03 Other | | 0.3943 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25136 -10.774115 -10.774115 2.0038245 -0.1317465 0.52349803 5.6197218 -10.774115 0 25200 -10.774131 -10.774131 -0.075476999 -0.23212278 -0.46365206 0.46934385 -10.774131 0 25300 -10.774132 -10.774132 -0.010685761 -0.097114274 0.077729359 -0.012672369 -10.774132 0 25400 -10.774132 -10.774132 -0.00020483984 0.00021627952 -0.00033526916 -0.00049552988 -10.774132 0 25440 -10.774132 -10.774132 3.8845088e-05 -0.0001361882 7.2171917e-05 0.00018055155 -10.774132 0 Loop time of 1.83477 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7741145665 -10.7741316735 -10.7741316735 Force two-norm initial, final = 0.0152162 6.80061e-07 Force max component initial, final = 0.0148286 4.76425e-07 Final line search alpha, max atom move = 1 4.76425e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 84.79 Neigh | 0.022621 | 0.022621 | 0.022621 | 0.0 | 1.23 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 5.49 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.03 Other | | 0.1551 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25440 -10.774012 -10.774012 0.25952287 -0.18079305 0.23691631 0.72244535 -10.774012 0 25500 -10.774013 -10.774013 0.021382349 -0.10749061 0.071767906 0.099869754 -10.774013 0 25600 -10.774013 -10.774013 0.048270336 0.079574183 0.022584369 0.042652456 -10.774013 0 25700 -10.774013 -10.774013 0.0014980864 -0.010258539 0.010318723 0.0044340744 -10.774013 0 25800 -10.774013 -10.774013 -0.00014206813 -0.00056297438 0.00031730175 -0.00018053176 -10.774013 0 25900 -10.774013 -10.774013 0.0003211975 9.953067e-05 -0.00023482036 0.0010988822 -10.774013 0 25908 -10.774013 -10.774013 0.00037328967 0.00020665714 0.00033461707 0.0005785948 -10.774013 0 Loop time of 2.76112 on 1 procs for 468 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7740119826 -10.7740131775 -10.7740131775 Force two-norm initial, final = 0.00221951 1.8905e-06 Force max component initial, final = 0.00190649 1.52688e-06 Final line search alpha, max atom move = 1 1.52688e-06 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3841 | 2.3841 | 2.3841 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 4.13 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.2619 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 125.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25908 -10.774696 -10.774696 -1.416537 -0.20532059 -0.056720407 -3.9875699 -10.774696 0 26000 -10.774705 -10.774705 -0.067074294 -0.12707349 -0.11045386 0.036304475 -10.774705 0 26100 -10.774705 -10.774705 -0.018536891 -0.037237083 -0.03245911 0.014085521 -10.774705 0 26200 -10.774705 -10.774705 -0.0093306735 -0.012785858 -0.015737302 0.00053114026 -10.774705 0 26300 -10.774705 -10.774705 -0.00045322641 -0.0014626202 -0.00013554076 0.00023848178 -10.774705 0 26370 -10.774705 -10.774705 -2.3786967e-05 -1.0065998e-05 -5.0641665e-05 -1.0653239e-05 -10.774705 0 Loop time of 2.7412 on 1 procs for 462 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 = -10.7746955005 -10.7747049639 -10.7747049639 Force two-norm initial, final = 0.0107815 2.35206e-07 Force max component initial, final = 0.0105231 1.33633e-07 Final line search alpha, max atom move = 1 1.33633e-07 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3634 | 2.3634 | 2.3634 | 0.0 | 86.22 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Comm | 0.036681 | 0.036681 | 0.036681 | 0.0 | 1.34 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.339 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26370 -10.776191 -10.776191 -2.9921763 -0.12921293 -0.34112974 -8.5061864 -10.776191 0 26400 -10.776227 -10.776227 0.16356013 -0.14395659 0.64310032 -0.0084633498 -10.776227 0 26500 -10.77623 -10.77623 -0.16382063 -0.19361612 0.029403212 -0.32724899 -10.77623 0 26600 -10.776231 -10.776231 0.07946137 -0.084887499 0.2476141 0.075657509 -10.776231 0 26700 -10.776231 -10.776231 0.00033088849 -0.052596907 0.061477967 -0.0078883945 -10.776231 0 26800 -10.776231 -10.776231 0.0027349053 0.0013077488 0.0066411306 0.00025583662 -10.776231 0 26900 -10.776231 -10.776231 -5.8110644e-05 -6.8662406e-05 -5.5633794e-05 -5.0035733e-05 -10.776231 0 27000 -10.776231 -10.776231 1.0029509e-05 1.343307e-05 1.2040258e-05 4.6151977e-06 -10.776231 0 27076 -10.776231 -10.776231 -1.5197342e-09 -2.9508675e-09 8.2876812e-10 -2.4371033e-09 -10.776231 0 Loop time of 4.19483 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7761906967 -10.7762312621 -10.7762312621 Force two-norm initial, final = 0.0229515 6.93821e-10 Force max component initial, final = 0.022446 1.62621e-10 Final line search alpha, max atom move = 0.5 8.13106e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.729 | 3.729 | 3.729 | 0.0 | 88.90 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.03 Comm | 0.085957 | 0.085957 | 0.085957 | 0.0 | 2.05 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.52 Other | | 0.3568 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27076 -10.778551 -10.778551 -4.2343444 0.51590524 -0.43703062 -12.781908 -10.778551 0 27100 -10.778633 -10.778633 -0.02971308 0.12535926 0.26390618 -0.47840468 -10.778633 0 27200 -10.778642 -10.778642 0.36953149 0.59639415 0.42889666 0.083303676 -10.778642 0 27300 -10.778642 -10.778642 -0.11793314 -0.14835509 -0.19289479 -0.012549544 -10.778642 0 27400 -10.778642 -10.778642 0.0090438374 0.059988542 0.022617877 -0.055474907 -10.778642 0 27500 -10.778642 -10.778642 0.0038873274 0.0085711925 0.0048091944 -0.0017184047 -10.778642 0 27600 -10.778642 -10.778642 0.00059013339 0.0009525352 0.00020988866 0.00060797629 -10.778642 0 27700 -10.778642 -10.778642 9.6647782e-05 -0.00012101191 3.6807431e-05 0.00037414783 -10.778642 0 27780 -10.778642 -10.778642 -3.9790692e-06 -1.7251417e-05 9.3385638e-06 -4.0243539e-06 -10.778642 0 Loop time of 4.2344 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7785507542 -10.7786424509 -10.7786424509 Force two-norm initial, final = 0.0344962 6.47149e-08 Force max component initial, final = 0.0337233 4.5505e-08 Final line search alpha, max atom move = 0.5 2.27525e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4614 | 3.4614 | 3.4614 | 0.0 | 81.75 Neigh | 0.047193 | 0.047193 | 0.047193 | 0.0 | 1.11 Comm | 0.18424 | 0.18424 | 0.18424 | 0.0 | 4.35 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.03 Other | | 0.5399 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 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 : 27780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27780 -10.781818 -10.781818 -5.2176924 1.5731881 -0.32304454 -16.903221 -10.781818 0 27800 -10.781954 -10.781954 0.36655483 1.2393792 3.1004161 -3.2401308 -10.781954 0 27900 -10.781979 -10.781979 -0.30549444 -0.28378351 -0.61248678 -0.020213031 -10.781979 0 28000 -10.781979 -10.781979 -0.0040122234 -0.14742648 0.11837385 0.017015961 -10.781979 0 28100 -10.781979 -10.781979 0.0061821816 0.0026065654 0.010402974 0.0055370051 -10.781979 0 28200 -10.781979 -10.781979 -2.5809042e-05 0.00024208715 0.00019072456 -0.00051023884 -10.781979 0 28228 -10.781979 -10.781979 2.7688805e-05 -3.2961015e-06 -1.3684168e-05 0.00010004668 -10.781979 0 Loop time of 2.73281 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.781817792 -10.7819792594 -10.7819792594 Force two-norm initial, final = 0.0457466 4.86028e-07 Force max component initial, final = 0.0445866 2.63893e-07 Final line search alpha, max atom move = 0.5 1.31947e-07 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.391 | 2.391 | 2.391 | 0.0 | 87.49 Neigh | 0.071987 | 0.071987 | 0.071987 | 0.0 | 2.63 Comm | 0.053373 | 0.053373 | 0.053373 | 0.0 | 1.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.03 Other | | 0.2154 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28228 -10.786019 -10.786019 -6.1553648 2.6207063 -0.066146918 -21.020654 -10.786019 0 28300 -10.786266 -10.786266 -0.071580151 -0.42279196 0.12025227 0.087799238 -10.786266 0 28400 -10.78627 -10.78627 -0.12706552 -0.038175881 -0.066111965 -0.27690873 -10.78627 0 28500 -10.78627 -10.78627 0.0081904158 0.036922174 -0.059832239 0.047481313 -10.78627 0 28600 -10.78627 -10.78627 -0.075099318 -0.095395927 -0.24412445 0.11422242 -10.78627 0 28700 -10.78627 -10.78627 -0.016108336 -0.017738142 -0.016030002 -0.014556865 -10.78627 0 28800 -10.78627 -10.78627 -0.0003422383 -0.00016859162 0.0003101766 -0.0011682999 -10.78627 0 28900 -10.78627 -10.78627 0.00018655917 0.00018654218 0.00044895572 -7.5820396e-05 -10.78627 0 29000 -10.78627 -10.78627 -0.00030599312 -0.00084280589 0.00026664744 -0.00034182091 -10.78627 0 29100 -10.78627 -10.78627 -6.8608996e-07 -1.1547135e-07 -1.3171798e-06 -6.256187e-07 -10.78627 0 29200 -10.78627 -10.78627 -8.5477637e-09 3.3522481e-09 -2.0953238e-08 -8.042301e-09 -10.78627 0 29300 -10.78627 -10.78627 1.1990712e-09 3.9264204e-09 4.682985e-10 -7.9750525e-10 -10.78627 0 29313 -10.78627 -10.78627 -5.9757072e-10 -2.1564702e-09 4.2596431e-11 3.2116163e-10 -10.78627 0 Loop time of 6.48786 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.786019052 -10.7862703852 -10.7862703852 Force two-norm initial, final = 0.0570499 5.90062e-12 Force max component initial, final = 0.0554312 5.68435e-12 Final line search alpha, max atom move = 1 5.68435e-12 Iterations, force evaluations = 1085 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4923 | 5.4923 | 5.4923 | 0.0 | 84.65 Neigh | 0.071861 | 0.071861 | 0.071861 | 0.0 | 1.11 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 3.36 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 0.03 Other | | 0.7029 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29313 -10.791174 -10.791174 -7.2571051 3.2412361 0.26264608 -25.275197 -10.791174 0 29400 -10.791535 -10.791535 0.1651967 1.4264518 -1.6681945 0.73733282 -10.791535 0 29500 -10.791539 -10.791539 0.010158638 0.024460528 0.0079866188 -0.0019712337 -10.791539 0 29600 -10.791539 -10.791539 0.0078047161 -0.0041518048 0.024198685 0.0033672685 -10.791539 0 29681 -10.791539 -10.791539 -2.9086147e-07 -1.4196945e-06 7.9783962e-07 -2.5072954e-07 -10.791539 0 Loop time of 2.25111 on 1 procs for 368 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7911738636 -10.7915388169 -10.7915388169 Force two-norm initial, final = 0.0685983 2.1665e-07 Force max component initial, final = 0.0666273 5.07451e-08 Final line search alpha, max atom move = 0.5 2.53726e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.815 | 1.815 | 1.815 | 0.0 | 80.63 Neigh | 0.010718 | 0.010718 | 0.010718 | 0.0 | 0.48 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 5.68 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.03 Other | | 0.2967 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 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 : 29681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29681 -10.797301 -10.797301 -8.6320473 3.1102893 0.58961814 -29.596049 -10.797301 0 29700 -10.797735 -10.797735 -3.3993901 -4.3546245 -1.2143184 -4.6292273 -10.797735 0 29800 -10.797803 -10.797803 0.17690069 0.22963506 0.15702439 0.14404262 -10.797803 0 29900 -10.797803 -10.797803 -0.090600612 0.016542407 -0.24303167 -0.045312572 -10.797803 0 30000 -10.797804 -10.797804 0.0040515225 -0.19046013 0.047409542 0.15520516 -10.797804 0 30100 -10.797804 -10.797804 0.01478212 0.022611369 0.022536984 -0.00080199262 -10.797804 0 30200 -10.797804 -10.797804 0.012942142 0.014560872 0.015145575 0.0091199777 -10.797804 0 30300 -10.797804 -10.797804 0.0099520512 0.010211453 0.010700772 0.008943929 -10.797804 0 30400 -10.797804 -10.797804 5.4038716e-05 0.00092486606 -4.1082457e-05 -0.00072166745 -10.797804 0 30500 -10.797804 -10.797804 -6.7817769e-05 -2.3571926e-05 -0.00013659721 -4.3284169e-05 -10.797804 0 30508 -10.797804 -10.797804 -0.00011049755 0.00015029836 -0.00037419573 -0.00010759529 -10.797804 0 Loop time of 4.94392 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 = -10.7973014811 -10.7978040848 -10.7978040848 Force two-norm initial, final = 0.0800958 1.10413e-06 Force max component initial, final = 0.0779855 9.85598e-07 Final line search alpha, max atom move = 1 9.85598e-07 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0194 | 4.0194 | 4.0194 | 0.0 | 81.30 Neigh | 0.047498 | 0.047498 | 0.047498 | 0.0 | 0.96 Comm | 0.23741 | 0.23741 | 0.23741 | 0.0 | 4.80 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.03 Other | | 0.6378 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 30508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30508 -10.804421 -10.804421 -10.236019 2.4148997 0.74590208 -33.868859 -10.804421 0 30600 -10.805076 -10.805076 0.042977636 -0.43526242 1.1290329 -0.56483753 -10.805076 0 30700 -10.805083 -10.805083 -0.1045025 0.2228106 -0.24976356 -0.28655455 -10.805083 0 30800 -10.805083 -10.805083 -0.070806719 -0.030864375 -0.13576585 -0.04578993 -10.805083 0 30900 -10.805083 -10.805083 -0.027142506 -0.0020374165 -0.11482945 0.035439345 -10.805083 0 31000 -10.805083 -10.805083 -0.00044125745 -0.0004515198 -0.0005443278 -0.00032792474 -10.805083 0 31100 -10.805083 -10.805083 -2.9913191e-06 -7.8797727e-06 1.6283137e-05 -1.7377321e-05 -10.805083 0 31187 -10.805083 -10.805083 1.3922014e-06 1.345388e-06 2.2286826e-06 6.0253361e-07 -10.805083 0 Loop time of 4.25062 on 1 procs for 679 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 = -10.8044212718 -10.8050834293 -10.8050834293 Force two-norm initial, final = 0.0913612 7.07269e-09 Force max component initial, final = 0.0892019 5.86697e-09 Final line search alpha, max atom move = 1 5.86697e-09 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6176 | 3.6176 | 3.6176 | 0.0 | 85.11 Neigh | 0.056578 | 0.056578 | 0.056578 | 0.0 | 1.33 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 3.49 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.4267 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 37 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 : 31187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31187 -10.812554 -10.812554 -11.674322 1.6831061 0.95320173 -37.659275 -10.812554 0 31200 -10.813174 -10.813174 -1.2428199 -0.33238969 -0.59512073 -2.8009492 -10.813174 0 31300 -10.813369 -10.813369 0.33668104 0.049485095 1.2822259 -0.32166789 -10.813369 0 31400 -10.813372 -10.813372 0.27459616 0.16009666 -0.14590548 0.80959731 -10.813372 0 31500 -10.813373 -10.813373 0.072000945 -0.0069005344 0.23936706 -0.016463691 -10.813373 0 31600 -10.813374 -10.813374 -0.067087897 -0.039491951 -0.093565801 -0.068205939 -10.813374 0 31700 -10.813374 -10.813374 -0.03226256 -0.041861807 -0.017588396 -0.037337477 -10.813374 0 31800 -10.813374 -10.813374 -0.013766684 -0.017775756 -0.012736794 -0.010787504 -10.813374 0 31900 -10.813374 -10.813374 -0.027680802 -0.031045409 -0.026688263 -0.025308735 -10.813374 0 32000 -10.813374 -10.813374 0.00018678026 0.00026309737 4.8068524e-05 0.0002491749 -10.813374 0 32100 -10.813374 -10.813374 -1.3788194e-05 -2.2906317e-05 2.9494213e-05 -4.7952479e-05 -10.813374 0 32161 -10.813374 -10.813374 4.5330331e-06 1.5200436e-06 6.7530649e-06 5.3259909e-06 -10.813374 0 Loop time of 5.94607 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 = -10.8125539291 -10.8133737829 -10.8133737829 Force two-norm initial, final = 0.101398 2.30185e-08 Force max component initial, final = 0.0991304 1.77667e-08 Final line search alpha, max atom move = 1 1.77667e-08 Iterations, force evaluations = 974 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8846 | 4.8846 | 4.8846 | 0.0 | 82.15 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 2.06 Comm | 0.22406 | 0.22406 | 0.22406 | 0.0 | 3.77 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 0.03 Other | | 0.7126 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 46 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 : 32161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32161 -10.821591 -10.821591 -12.49301 0.92734233 1.6019589 -40.008332 -10.821591 0 32200 -10.822467 -10.822467 2.3953155 1.3715578 3.2533351 2.5610537 -10.822467 0 32300 -10.822521 -10.822521 0.0041395265 -0.010149732 0.022198856 0.00036945563 -10.822521 0 32400 -10.822521 -10.822521 -0.025265025 -0.044745655 -0.022973586 -0.0080758346 -10.822521 0 32500 -10.822521 -10.822521 -0.0014756915 0.0011944005 -0.0015079466 -0.0041135285 -10.822521 0 32600 -10.822521 -10.822521 0.0024443845 0.0019611926 0.0043738729 0.00099808798 -10.822521 0 32671 -10.822521 -10.822521 0.00017175593 0.00018986046 0.00033160454 -6.1972059e-06 -10.822521 0 Loop time of 3.15948 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 = -10.8215908601 -10.8225213048 -10.8225213048 Force two-norm initial, final = 0.10769 1.10166e-06 Force max component initial, final = 0.10525 8.71873e-07 Final line search alpha, max atom move = 1 8.71873e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4917 | 2.4917 | 2.4917 | 0.0 | 78.86 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 5.06 Comm | 0.081005 | 0.081005 | 0.081005 | 0.0 | 2.56 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.4257 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 32671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32671 -10.831187 -10.831187 -12.679888 -0.26483546 2.6375851 -40.412415 -10.831187 0 32700 -10.831993 -10.831993 2.1675244 0.34686793 1.6605079 4.4951975 -10.831993 0 32800 -10.832113 -10.832113 0.96183918 1.2861465 2.0245043 -0.42513318 -10.832113 0 32900 -10.832138 -10.832138 0.48142329 0.64277848 0.19164762 0.60984378 -10.832138 0 33000 -10.832144 -10.832144 0.0010562399 -0.067013644 0.010559115 0.059623249 -10.832144 0 33100 -10.832144 -10.832144 0.00019951365 0.015878947 0.04305982 -0.058340226 -10.832144 0 33200 -10.832144 -10.832144 -0.0060448166 0.01968363 0.044697388 -0.082515467 -10.832144 0 33300 -10.832144 -10.832144 9.0792963e-05 0.0057940758 0.0023337859 -0.0078554828 -10.832144 0 33398 -10.832144 -10.832144 0.00029352877 0.00073308419 -6.960976e-05 0.00021711186 -10.832144 0 Loop time of 4.56015 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 = -10.8311866776 -10.8321444703 -10.8321444703 Force two-norm initial, final = 0.108917 2.24186e-06 Force max component initial, final = 0.106248 1.92595e-06 Final line search alpha, max atom move = 1 1.92595e-06 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6579 | 3.6579 | 3.6579 | 0.0 | 80.21 Neigh | 0.25001 | 0.25001 | 0.25001 | 0.0 | 5.48 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 2.25 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.03 Other | | 0.548 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 33398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33398 -10.840738 -10.840738 -12.101285 -2.0229291 4.0470318 -38.327957 -10.840738 0 33400 -10.840777 -10.840777 -3.9137423 -5.4281497 -5.8600492 -0.45302803 -10.840777 0 33500 -10.841567 -10.841567 0.39735312 -0.099278979 2.0909256 -0.79958724 -10.841567 0 33600 -10.841601 -10.841601 0.87425788 1.036047 1.6576456 -0.070918907 -10.841601 0 33700 -10.841606 -10.841606 0.030915866 0.32480933 -0.2801621 0.048100377 -10.841606 0 33800 -10.841607 -10.841607 -0.23835034 0.034631472 -0.44559287 -0.30408961 -10.841607 0 33900 -10.841608 -10.841608 0.020185592 0.062506224 0.0053158506 -0.0072652987 -10.841608 0 34000 -10.841608 -10.841608 0.00075052669 0.00046418572 0.00017882056 0.0016085738 -10.841608 0 34100 -10.841608 -10.841608 -0.00010954108 0.00030862894 -0.00035947863 -0.00027777354 -10.841608 0 34200 -10.841608 -10.841608 0.00016378611 0.0001220021 0.00019822547 0.00017113076 -10.841608 0 34216 -10.841608 -10.841608 9.1728405e-07 -3.7634175e-05 6.2986418e-05 -2.2600392e-05 -10.841608 0 Loop time of 5.09734 on 1 procs for 818 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 = -10.8407376965 -10.8416075282 -10.8416075282 Force two-norm initial, final = 0.103817 2.29484e-07 Force max component initial, final = 0.100709 1.6541e-07 Final line search alpha, max atom move = 1 1.6541e-07 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3161 | 4.3161 | 4.3161 | 0.0 | 84.67 Neigh | 0.21392 | 0.21392 | 0.21392 | 0.0 | 4.20 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 2.47 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.03 Other | | 0.4393 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 34216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34216 -10.849398 -10.849398 -10.628957 -4.3333541 5.760115 -33.313633 -10.849398 0 34300 -10.850039 -10.850039 -0.26366342 0.10526976 -0.34512352 -0.55113651 -10.850039 0 34400 -10.850061 -10.850061 -0.058167659 -0.014258425 -0.066431502 -0.09381305 -10.850061 0 34500 -10.850061 -10.850061 0.19776734 0.12139563 0.34496124 0.12694514 -10.850061 0 34600 -10.850061 -10.850061 -0.00033789965 -0.0059435488 0.0099934657 -0.0050636158 -10.850061 0 34700 -10.850061 -10.850061 0.00010050783 -0.0018824135 0.0014088961 0.00077504095 -10.850061 0 34800 -10.850061 -10.850061 6.0595859e-06 1.4015976e-05 -3.2365207e-05 3.6527989e-05 -10.850061 0 34862 -10.850061 -10.850061 -6.0810545e-08 -2.5686512e-07 3.859937e-07 -3.1156021e-07 -10.850061 0 Loop time of 3.93517 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 = -10.8493979175 -10.8500614244 -10.8500614244 Force two-norm initial, final = 0.0916726 2.2135e-09 Force max component initial, final = 0.0874884 1.01317e-09 Final line search alpha, max atom move = 1 1.01317e-09 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4122 | 3.4122 | 3.4122 | 0.0 | 86.71 Neigh | 0.076203 | 0.076203 | 0.076203 | 0.0 | 1.94 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 2.59 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.03 Other | | 0.3435 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 34862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34862 -10.856219 -10.856219 -8.2662004 -6.9857299 7.5896795 -25.402551 -10.856219 0 34900 -10.85659 -10.85659 1.0768387 3.5404537 -1.5957138 1.2857762 -10.85659 0 35000 -10.856609 -10.856609 0.14971123 0.23930897 0.22776518 -0.017940449 -10.856609 0 35100 -10.85661 -10.85661 0.050587141 0.05767413 0.082153686 0.011933607 -10.85661 0 35200 -10.85661 -10.85661 0.15483787 0.21247013 0.11982548 0.132218 -10.85661 0 35300 -10.85661 -10.85661 -0.0095962965 -0.0019715748 -0.0056732235 -0.021144091 -10.85661 0 35400 -10.85661 -10.85661 9.7659e-05 0.00075067132 0.00044058616 -0.00089828048 -10.85661 0 35500 -10.85661 -10.85661 1.5661357e-05 2.670648e-05 2.6579234e-05 -6.3016419e-06 -10.85661 0 35573 -10.85661 -10.85661 7.379074e-09 -1.4662442e-07 -2.5668935e-07 4.25451e-07 -10.85661 0 Loop time of 4.29506 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.856218882 -10.8566099089 -10.8566099089 Force two-norm initial, final = 0.073612 9.14733e-09 Force max component initial, final = 0.0666845 1.77491e-09 Final line search alpha, max atom move = 0.5 8.87454e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8115 | 3.8115 | 3.8115 | 0.0 | 88.74 Neigh | 0.085196 | 0.085196 | 0.085196 | 0.0 | 1.98 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 2.89 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.03 Other | | 0.2726 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35573 -10.86044 -10.86044 -5.0971028 -9.3844948 9.446137 -15.352951 -10.86044 0 35600 -10.86058 -10.86058 0.15236614 0.06146629 0.096182373 0.29944975 -10.86058 0 35700 -10.86059 -10.86059 -0.10118044 -0.12276196 -0.08912344 -0.09165591 -10.86059 0 35800 -10.860591 -10.860591 -0.013733846 -0.020255626 -0.011867194 -0.009078718 -10.860591 0 35900 -10.860591 -10.860591 -0.0057038372 -0.023841506 0.0068722206 -0.00014222635 -10.860591 0 36000 -10.860591 -10.860591 0.00097317352 0.0046293996 0.0022561874 -0.0039660665 -10.860591 0 36100 -10.860591 -10.860591 0.00082953699 9.9737945e-05 0.00058497633 0.0018038967 -10.860591 0 36154 -10.860591 -10.860591 6.821238e-05 0.00028911286 0.00017289682 -0.00025737253 -10.860591 0 Loop time of 3.49002 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 = -10.8604401551 -10.8605905462 -10.8605905462 Force two-norm initial, final = 0.0541952 1.15444e-06 Force max component initial, final = 0.0402912 7.58726e-07 Final line search alpha, max atom move = 1 7.58726e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9321 | 2.9321 | 2.9321 | 0.0 | 84.01 Neigh | 0.023879 | 0.023879 | 0.023879 | 0.0 | 0.68 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 3.41 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.03 Other | | 0.4136 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36154 -10.861813 -10.861813 -1.5971249 -10.98834 10.985204 -4.7882392 -10.861813 0 36200 -10.861838 -10.861838 0.023977207 0.038420556 0.045811686 -0.01230062 -10.861838 0 36300 -10.861839 -10.861839 0.0067501208 0.012701227 0.011634216 -0.0040850802 -10.861839 0 36400 -10.861839 -10.861839 -0.0002027736 0.00031051042 -0.00018782403 -0.00073100718 -10.861839 0 36500 -10.861839 -10.861839 -0.00069564584 -0.00074431543 -0.00048488128 -0.0008577408 -10.861839 0 36509 -10.861839 -10.861839 -2.3423395e-08 -1.3091846e-06 2.7296716e-06 -1.4907572e-06 -10.861839 0 Loop time of 2.14086 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.861812681 -10.861838816 -10.861838816 Force two-norm initial, final = 0.0428025 3.86514e-07 Force max component initial, final = 0.0288321 7.08483e-08 Final line search alpha, max atom move = 0.5 3.54241e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8991 | 1.8991 | 1.8991 | 0.0 | 88.71 Neigh | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.10 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 2.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.1893 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 36509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36509 -10.861432 -10.861432 0.53549498 0.082531436 -0.062854596 1.5868081 -10.861432 0 36600 -10.861433 -10.861433 0.00031809251 -0.0014887304 0.0034053721 -0.00096236419 -10.861433 0 36700 -10.861433 -10.861433 0.00042736491 0.00068656623 -0.0017667686 0.002362297 -10.861433 0 36800 -10.861433 -10.861433 1.0130142e-05 1.0306898e-06 1.6760589e-05 1.2599147e-05 -10.861433 0 36864 -10.861433 -10.861433 1.5916322e-08 7.470264e-08 3.7549965e-08 -6.4503638e-08 -10.861433 0 Loop time of 2.10257 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8614319659 -10.8614334251 -10.8614334251 Force two-norm initial, final = 0.00428866 2.89704e-09 Force max component initial, final = 0.00416337 6.07071e-10 Final line search alpha, max atom move = 0.5 3.03536e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9119 | 1.9119 | 1.9119 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032978 | 0.032978 | 0.032978 | 0.0 | 1.57 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.1569 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36864 -10.860209 -10.860209 1.6260302 -11.507276 11.581468 4.8038984 -10.860209 0 36900 -10.860231 -10.860231 -0.023200354 -0.13195059 -0.041983562 0.10433309 -10.860231 0 37000 -10.860232 -10.860232 -0.062920466 0.030479412 -0.07970243 -0.13953838 -10.860232 0 37100 -10.860233 -10.860233 -0.0036516718 -0.064300923 0.010292566 0.043053341 -10.860233 0 37200 -10.860233 -10.860233 0.0058748172 -0.0032136297 0.033111923 -0.012273841 -10.860233 0 37300 -10.860233 -10.860233 0.01177473 0.004197727 0.0048894589 0.026237003 -10.860233 0 37400 -10.860233 -10.860233 -5.0682094e-05 -5.4928456e-05 -4.1074125e-05 -5.6043702e-05 -10.860233 0 37500 -10.860233 -10.860233 2.8432547e-05 0.00011237199 -6.7497902e-06 -2.032456e-05 -10.860233 0 37570 -10.860233 -10.860233 -1.3557556e-09 2.9867879e-08 -3.8313053e-08 4.3779076e-09 -10.860233 0 Loop time of 4.20206 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.860208626 -10.8602328747 -10.8602328747 Force two-norm initial, final = 0.0447743 4.64148e-09 Force max component initial, final = 0.0303873 1.05367e-09 Final line search alpha, max atom move = 0.5 5.26834e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6567 | 3.6567 | 3.6567 | 0.0 | 87.02 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.51 Comm | 0.16793 | 0.16793 | 0.16793 | 0.0 | 4.00 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.03 Other | | 0.3542 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 37570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37570 -10.857347 -10.857347 3.658559 -11.56288 11.331378 11.207179 -10.857347 0 37600 -10.857421 -10.857421 -0.4508226 -0.67884976 -0.03202162 -0.64159641 -10.857421 0 37700 -10.857425 -10.857425 0.015637387 0.033524458 0.039195431 -0.025807728 -10.857425 0 37800 -10.857425 -10.857425 0.0075873556 -0.0063676997 0.013827405 0.015302361 -10.857425 0 37900 -10.857425 -10.857425 0.00017179966 0.00097209156 -0.00048177041 2.5077824e-05 -10.857425 0 38000 -10.857425 -10.857425 -0.00024118678 -0.00017146528 -0.00021538943 -0.00033670563 -10.857425 0 38085 -10.857425 -10.857425 -3.2453269e-05 -3.5385761e-05 -3.8210549e-05 -2.3763495e-05 -10.857425 0 Loop time of 3.08219 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 = -10.8573469458 -10.8574251427 -10.8574251427 Force two-norm initial, final = 0.0521384 1.73161e-07 Force max component initial, final = 0.0303401 1.00251e-07 Final line search alpha, max atom move = 1 1.00251e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5447 | 2.5447 | 2.5447 | 0.0 | 82.56 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.73 Comm | 0.1201 | 0.1201 | 0.1201 | 0.0 | 3.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.03 Other | | 0.3936 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 38085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38085 -10.85373 -10.85373 4.3954178 -11.329075 10.25208 14.263249 -10.85373 0 38100 -10.853835 -10.853835 -3.6778694 -6.9876557 -4.6117412 0.5657886 -10.853835 0 38200 -10.853849 -10.853849 -0.032415816 -0.019809275 -0.066291613 -0.011146559 -10.853849 0 38300 -10.853849 -10.853849 0.00055641213 0.0022306833 -0.0046934159 0.004131969 -10.853849 0 38400 -10.853849 -10.853849 0.0011697634 0.0019761955 -0.0061388953 0.0076719899 -10.853849 0 38500 -10.853849 -10.853849 0.00021008029 0.0010873136 -0.00054911551 9.2042765e-05 -10.853849 0 38570 -10.853849 -10.853849 -0.00018903796 -0.00040229091 0.00016535912 -0.00033018211 -10.853849 0 Loop time of 2.9311 on 1 procs for 485 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 = -10.8537296832 -10.8538487586 -10.8538487586 Force two-norm initial, final = 0.0555695 1.46199e-06 Force max component initial, final = 0.03743 1.05613e-06 Final line search alpha, max atom move = 1 1.05613e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4569 | 2.4569 | 2.4569 | 0.0 | 83.82 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 0.81 Comm | 0.11535 | 0.11535 | 0.11535 | 0.0 | 3.94 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.021345 | 0.021345 | 0.021345 | 0.0 | 0.73 Other | | 0.3137 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38570 -10.850101 -10.850101 4.4951247 -9.8411009 8.6886661 14.637809 -10.850101 0 38600 -10.850216 -10.850216 -1.5970981 -2.1069432 -0.098665199 -2.5856861 -10.850216 0 38700 -10.850222 -10.850222 -0.43665548 -0.49839406 -0.18975252 -0.62181987 -10.850222 0 38800 -10.850223 -10.850223 -0.11012607 -0.092245774 -0.26939753 0.031265093 -10.850223 0 38900 -10.850224 -10.850224 0.14082801 0.1828534 0.10952271 0.13010793 -10.850224 0 39000 -10.850225 -10.850225 0.049842414 0.036949169 0.046375236 0.066202836 -10.850225 0 39100 -10.850225 -10.850225 0.0015105921 0.0067676658 0.003598951 -0.0058348407 -10.850225 0 39200 -10.850225 -10.850225 -0.00098051878 -0.00032119414 -0.00028483122 -0.002335531 -10.850225 0 39300 -10.850225 -10.850225 0.00034891943 0.00037989205 0.00037346342 0.00029340281 -10.850225 0 39343 -10.850225 -10.850225 -0.0011106963 -0.00075670279 -0.00078443187 -0.0017909543 -10.850225 0 Loop time of 4.64917 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8501011607 -10.8502249759 -10.8502249759 Force two-norm initial, final = 0.0524158 5.53293e-06 Force max component initial, final = 0.0384186 4.70019e-06 Final line search alpha, max atom move = 1 4.70019e-06 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9611 | 3.9611 | 3.9611 | 0.0 | 85.20 Neigh | 0.004308 | 0.004308 | 0.004308 | 0.0 | 0.09 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 2.26 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.38 Other | | 0.5606 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 39343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39343 -10.846963 -10.846963 4.2245282 -7.4191485 6.8904837 13.202249 -10.846963 0 39400 -10.847061 -10.847061 -0.37254056 -0.97728281 -0.10224217 -0.038096707 -10.847061 0 39500 -10.847063 -10.847063 0.01061403 -0.01345505 0.016176567 0.029120572 -10.847063 0 39600 -10.847063 -10.847063 0.016311225 0.0033837707 0.019284786 0.026265119 -10.847063 0 39700 -10.847063 -10.847063 1.0540313e-05 0.00018784668 1.2330526e-06 -0.0001574588 -10.847063 0 39800 -10.847063 -10.847063 0.00017748045 -0.00021489401 0.000378506 0.00036882936 -10.847063 0 39900 -10.847063 -10.847063 2.3808524e-06 5.5105645e-06 -1.6982226e-06 3.3302153e-06 -10.847063 0 40000 -10.847063 -10.847063 4.2155e-07 1.1622256e-07 7.017309e-07 4.4669653e-07 -10.847063 0 40049 -10.847063 -10.847063 -1.2128536e-10 -1.3193995e-11 -1.4103804e-10 -2.0962404e-10 -10.847063 0 Loop time of 4.23698 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8469627887 -10.8470626668 -10.8470626668 Force two-norm initial, final = 0.04445 2.01387e-11 Force max component initial, final = 0.0346562 4.45368e-12 Final line search alpha, max atom move = 0.5 2.22684e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5348 | 3.5348 | 3.5348 | 0.0 | 83.43 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 0.58 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 4.54 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.017704 | 0.017704 | 0.017704 | 0.0 | 0.42 Other | | 0.4671 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40049 -10.844609 -10.844609 3.6052855 -4.6865635 5.0057339 10.496686 -10.844609 0 40100 -10.844668 -10.844668 -0.33154718 0.1865262 -0.84700945 -0.3341583 -10.844668 0 40200 -10.844672 -10.844672 0.013393713 0.015223183 0.12503186 -0.1000739 -10.844672 0 40300 -10.844672 -10.844672 -0.0034683997 -0.044811483 0.013511151 0.020895133 -10.844672 0 40400 -10.844672 -10.844672 -0.009596041 -0.0075080296 -0.012785956 -0.0084941378 -10.844672 0 40500 -10.844672 -10.844672 -0.00044766955 -0.00016776694 -0.0014933805 0.00031813877 -10.844672 0 40554 -10.844672 -10.844672 -0.0004381174 2.0943087e-05 -0.00065562562 -0.00067966968 -10.844672 0 Loop time of 3.06022 on 1 procs for 505 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 = -10.8446089493 -10.8446718522 -10.8446718522 Force two-norm initial, final = 0.0335622 2.66764e-06 Force max component initial, final = 0.0275582 1.78436e-06 Final line search alpha, max atom move = 1 1.78436e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.584 | 2.584 | 2.584 | 0.0 | 84.44 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.77 Comm | 0.095273 | 0.095273 | 0.095273 | 0.0 | 3.11 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.70 Other | | 0.3357 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 40554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40554 -10.843185 -10.843185 2.5798663 -2.2128713 3.1042178 6.8482523 -10.843185 0 40600 -10.84321 -10.84321 -0.58786245 -0.056137543 -0.92948519 -0.77796461 -10.84321 0 40700 -10.843212 -10.843212 -0.0052685125 0.2189543 -0.048901973 -0.18585787 -10.843212 0 40800 -10.843212 -10.843212 0.11634791 0.13201637 0.16405907 0.052968292 -10.843212 0 40900 -10.843212 -10.843212 0.0047529698 -0.022265942 0.050266524 -0.013741673 -10.843212 0 41000 -10.843212 -10.843212 0.011098664 -0.010761058 0.035865647 0.0081914028 -10.843212 0 41100 -10.843212 -10.843212 0.0015545344 -0.004070463 0.0085631 0.00017096627 -10.843212 0 41200 -10.843212 -10.843212 -0.00026697335 -0.0023127045 0.0025521591 -0.0010403747 -10.843212 0 41260 -10.843212 -10.843212 -3.7333475e-07 -2.7012486e-07 1.3661082e-06 -2.2159876e-06 -10.843212 0 Loop time of 4.26944 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8431849028 -10.8432123866 -10.8432123866 Force two-norm initial, final = 0.02103 2.71106e-07 Force max component initial, final = 0.0179819 5.99915e-08 Final line search alpha, max atom move = 0.5 2.99957e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6902 | 3.6902 | 3.6902 | 0.0 | 86.43 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.55 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 2.50 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.51 Other | | 0.4268 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 41260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41260 -10.842739 -10.842739 1.0832252 -0.5001471 1.2020738 2.5477488 -10.842739 0 41300 -10.842744 -10.842744 -0.099658663 -0.055725804 -0.15896389 -0.084286298 -10.842744 0 41400 -10.842744 -10.842744 -0.0042127799 -0.0033146534 0.001963108 -0.011286794 -10.842744 0 41500 -10.842744 -10.842744 0.00011777982 -0.00080502601 0.00086254207 0.00029582339 -10.842744 0 41600 -10.842744 -10.842744 -0.00030209103 -0.0004641862 -0.00027781657 -0.00016427033 -10.842744 0 41604 -10.842744 -10.842744 3.5570755e-05 -6.0851008e-05 9.9600804e-05 6.796247e-05 -10.842744 0 Loop time of 2.09324 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 = -10.8427392814 -10.8427442522 -10.8427442522 Force two-norm initial, final = 0.00774091 3.66695e-07 Force max component initial, final = 0.00669041 2.61561e-07 Final line search alpha, max atom move = 1 2.61561e-07 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 85.27 Neigh | 0.021527 | 0.021527 | 0.021527 | 0.0 | 1.03 Comm | 0.032674 | 0.032674 | 0.032674 | 0.0 | 1.56 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.81 Other | | 0.237 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41604 -10.843265 -10.843265 -0.78879888 0.26654301 -0.72738003 -1.9055596 -10.843265 0 41700 -10.843267 -10.843267 0.014860752 0.042317277 0.042474434 -0.040209455 -10.843267 0 41800 -10.843267 -10.843267 0.02011962 0.042811576 0.04363647 -0.026089186 -10.843267 0 41900 -10.843267 -10.843267 0.03270495 0.063779601 0.047025162 -0.012689912 -10.843267 0 42000 -10.843267 -10.843267 8.6237731e-05 7.9984918e-05 7.519202e-05 0.00010353626 -10.843267 0 42046 -10.843267 -10.843267 -1.8614714e-05 -2.856095e-05 -1.7933893e-05 -9.3492999e-06 -10.843267 0 Loop time of 2.66892 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 = -10.8432649792 -10.8432674815 -10.8432674815 Force two-norm initial, final = 0.00554768 1.04857e-07 Force max component initial, final = 0.00500421 7.50019e-08 Final line search alpha, max atom move = 1 7.50019e-08 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2007 | 2.2007 | 2.2007 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 2.87 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.80 Other | | 0.3701 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42046 -10.844723 -10.844723 -2.2067821 1.7672526 -2.5650065 -5.8225923 -10.844723 0 42100 -10.844741 -10.844741 -0.26435962 -0.75886603 -0.27944855 0.24523573 -10.844741 0 42200 -10.844742 -10.844742 0.018175865 0.0072737797 -0.048012136 0.095265952 -10.844742 0 42300 -10.844742 -10.844742 -0.01739059 -0.0356351 -0.040710524 0.024173854 -10.844742 0 42400 -10.844743 -10.844743 -0.0012319217 -0.0034132742 -0.0024030937 0.0021206029 -10.844743 0 42500 -10.844743 -10.844743 -0.0021187818 0.022108096 0.0042123622 -0.032676804 -10.844743 0 42600 -10.844743 -10.844743 -0.0026050737 -0.00026563313 -0.0034179267 -0.0041316612 -10.844743 0 42700 -10.844743 -10.844743 -0.00072049721 -0.00043356193 -0.0010058442 -0.00072208545 -10.844743 0 42714 -10.844743 -10.844743 5.4353868e-05 9.7104683e-05 -0.00027830347 0.00034426039 -10.844743 0 Loop time of 4.01201 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 = -10.8447228162 -10.8447425219 -10.8447425219 Force two-norm initial, final = 0.0177082 1.2361e-06 Force max component initial, final = 0.0152904 9.04051e-07 Final line search alpha, max atom move = 1 9.04051e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3327 | 3.3327 | 3.3327 | 0.0 | 83.07 Neigh | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.49 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 3.95 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.54 Other | | 0.4794 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 42714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42714 -10.847036 -10.847036 -3.1826422 3.9689903 -4.3174734 -9.1994436 -10.847036 0 42800 -10.847086 -10.847086 0.088063883 0.37699405 0.45876244 -0.57156484 -10.847086 0 42900 -10.847086 -10.847086 0.061483963 0.070040151 0.064275127 0.050136612 -10.847086 0 43000 -10.847087 -10.847087 0.015414298 0.0023806782 -0.002227844 0.046090061 -10.847087 0 43100 -10.847087 -10.847087 0.0017217248 0.00091734156 0.0007203879 0.003527445 -10.847087 0 43200 -10.847087 -10.847087 0.00067496552 0.0010223001 0.00048952243 0.00051307398 -10.847087 0 43300 -10.847087 -10.847087 -1.2808257e-05 5.2515723e-05 2.3836116e-05 -0.00011477661 -10.847087 0 43400 -10.847087 -10.847087 -9.2338534e-07 -1.0016569e-06 -5.9326309e-07 -1.175236e-06 -10.847087 0 43440 -10.847087 -10.847087 4.1991871e-09 5.6349599e-08 1.305187e-08 -5.6803907e-08 -10.847087 0 Loop time of 4.36732 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8470363041 -10.8470865182 -10.8470865182 Force two-norm initial, final = 0.0292128 1.20637e-09 Force max component initial, final = 0.0241562 2.12783e-10 Final line search alpha, max atom move = 0.5 1.06392e-10 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8998 | 3.8998 | 3.8998 | 0.0 | 89.30 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 0.45 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 2.46 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.50 Other | | 0.3184 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 43440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43440 -10.850068 -10.850068 -3.8990735 6.3033154 -6.0226829 -11.977853 -10.850068 0 43500 -10.850152 -10.850152 -0.16859293 -0.16457654 -0.15872423 -0.18247803 -10.850152 0 43600 -10.850155 -10.850155 0.037955266 -0.017213771 0.090527113 0.040552457 -10.850155 0 43700 -10.850155 -10.850155 0.019781862 -0.013479794 0.045323603 0.027501777 -10.850155 0 43800 -10.850155 -10.850155 -0.0086957997 -0.0091354743 -0.0078718027 -0.0090801222 -10.850155 0 43900 -10.850155 -10.850155 -0.00055289806 0.00052709246 0.0013155675 -0.0035013542 -10.850155 0 43944 -10.850155 -10.850155 0.00056618562 0.00087245285 -6.6288858e-05 0.00089239288 -10.850155 0 Loop time of 3.0638 on 1 procs for 504 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 = -10.8500684709 -10.8501546561 -10.8501546561 Force two-norm initial, final = 0.0396 3.29417e-06 Force max component initial, final = 0.0314482 2.34313e-06 Final line search alpha, max atom move = 1 2.34313e-06 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.581 | 2.581 | 2.581 | 0.0 | 84.24 Neigh | 0.025899 | 0.025899 | 0.025899 | 0.0 | 0.85 Comm | 0.07937 | 0.07937 | 0.07937 | 0.0 | 2.59 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.3763 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 43944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43944 -10.853585 -10.853585 -4.3866852 8.4160961 -7.6748906 -13.901261 -10.853585 0 44000 -10.853699 -10.853699 0.4885527 0.89975139 0.30957502 0.2563317 -10.853699 0 44100 -10.853701 -10.853701 0.012924034 0.0047475748 -0.04164909 0.075673617 -10.853701 0 44200 -10.853701 -10.853701 0.020648283 -0.0096159125 -0.0043189487 0.075879711 -10.853701 0 44300 -10.853701 -10.853701 -0.010646725 -0.010406021 -0.010874553 -0.010659601 -10.853701 0 44400 -10.853701 -10.853701 -2.3113595e-05 -0.00016795999 -0.00057777519 0.00067639439 -10.853701 0 44500 -10.853701 -10.853701 0.00041651022 5.9964275e-05 0.00051158927 0.00067797713 -10.853701 0 44505 -10.853701 -10.853701 3.6563975e-05 0.00036107957 0.00051444463 -0.00076583227 -10.853701 0 Loop time of 3.39747 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8535850187 -10.8537011793 -10.8537011793 Force two-norm initial, final = 0.0479402 2.64494e-06 Force max component initial, final = 0.036493 2.01058e-06 Final line search alpha, max atom move = 1 2.01058e-06 Iterations, force evaluations = 561 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9411 | 2.9411 | 2.9411 | 0.0 | 86.57 Neigh | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.10 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 1.79 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.03 Other | | 0.3909 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 44505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44505 -10.857199 -10.857199 -4.4916934 9.9925456 -9.2005899 -14.267036 -10.857199 0 44600 -10.857316 -10.857316 -0.003816082 0.48535704 -0.14287947 -0.35392582 -10.857316 0 44700 -10.857319 -10.857319 0.083419751 0.13666069 0.18347508 -0.069876515 -10.857319 0 44800 -10.857321 -10.857321 0.039136114 0.060071022 -0.17233078 0.2296681 -10.857321 0 44900 -10.857322 -10.857322 -0.0054036369 0.044445419 0.13066581 -0.19132214 -10.857322 0 45000 -10.857322 -10.857322 -0.003609333 0.046224122 -0.017814394 -0.039237727 -10.857322 0 45100 -10.857322 -10.857322 -0.0071109518 0.01035481 -0.019933871 -0.011753795 -10.857322 0 45200 -10.857322 -10.857322 -0.0087443253 -0.0022961866 -0.014803334 -0.0091334556 -10.857322 0 45300 -10.857322 -10.857322 -0.00039421936 -0.00029584054 -0.00029265568 -0.00059416187 -10.857322 0 45400 -10.857322 -10.857322 0.00064808769 0.00059012086 0.00063018805 0.00072395414 -10.857322 0 45403 -10.857322 -10.857322 0.00016088705 0.0003151151 0.00028661596 -0.00011906991 -10.857322 0 Loop time of 5.46364 on 1 procs for 898 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 = -10.8571993859 -10.857322004 -10.857322004 Force two-norm initial, final = 0.0524196 1.2903e-06 Force max component initial, final = 0.0374472 8.26763e-07 Final line search alpha, max atom move = 1 8.26763e-07 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7062 | 4.7062 | 4.7062 | 0.0 | 86.14 Neigh | 0.026898 | 0.026898 | 0.026898 | 0.0 | 0.49 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 2.30 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.33 Other | | 0.5863 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 45403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45403 -10.860303 -10.860303 -3.971204 10.679078 -10.453511 -12.139179 -10.860303 0 45500 -10.860391 -10.860391 0.056094362 0.39349166 -0.38543974 0.16023117 -10.860391 0 45600 -10.860394 -10.860394 -0.078840881 0.12642349 -0.22496197 -0.13798417 -10.860394 0 45700 -10.860395 -10.860395 -5.5971927e-05 0.030467149 -0.031511167 0.00087610194 -10.860395 0 45800 -10.860395 -10.860395 0.057484989 0.072655393 0.075245507 0.024554068 -10.860395 0 45900 -10.860395 -10.860395 -0.0027714801 0.0030592088 0.0033152257 -0.014688875 -10.860395 0 46000 -10.860395 -10.860395 -0.00037589816 -0.00045616205 -0.00047015625 -0.00020137618 -10.860395 0 46100 -10.860395 -10.860395 3.0121899e-05 2.0980583e-06 -1.1610046e-06 8.9428642e-05 -10.860395 0 46107 -10.860395 -10.860395 1.589238e-06 3.7656509e-06 3.3580539e-06 -2.3559909e-06 -10.860395 0 Loop time of 4.25203 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8603025873 -10.8603946378 -10.8603946378 Force two-norm initial, final = 0.0510592 1.04097e-07 Force max component initial, final = 0.031857 2.38079e-08 Final line search alpha, max atom move = 0.5 1.1904e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6605 | 3.6605 | 3.6605 | 0.0 | 86.09 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.56 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 4.24 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.51 Other | | 0.3657 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 46107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46107 -10.862074 -10.862074 -2.335274 11.016054 -11.185449 -6.836427 -10.862074 0 46200 -10.862111 -10.862111 -0.01845591 -0.015657704 -0.022911696 -0.016798332 -10.862111 0 46300 -10.862111 -10.862111 -0.024903055 -0.013434552 -0.069864833 0.0085902189 -10.862111 0 46400 -10.862111 -10.862111 -0.023513637 -0.041791225 0.0029508454 -0.031700531 -10.862111 0 46500 -10.862111 -10.862111 -0.021922324 -0.013932083 -0.021024551 -0.030810338 -10.862111 0 46600 -10.862111 -10.862111 -0.00013605846 0.003938276 -0.0053222366 0.00097578519 -10.862111 0 46700 -10.862111 -10.862111 0.00045379423 0.00092645213 0.00030539833 0.00012953223 -10.862111 0 46783 -10.862111 -10.862111 -2.5237908e-05 -2.6415079e-05 -7.4113269e-06 -4.188732e-05 -10.862111 0 Loop time of 4.09911 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 = -10.8620736965 -10.8621107783 -10.8621107783 Force two-norm initial, final = 0.0451384 1.70636e-07 Force max component initial, final = 0.0293501 1.09915e-07 Final line search alpha, max atom move = 1 1.09915e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4822 | 3.4822 | 3.4822 | 0.0 | 84.95 Neigh | 0.040971 | 0.040971 | 0.040971 | 0.0 | 1.00 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 4.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.03 Other | | 0.3788 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46783 -10.861668 -10.861668 0.61705881 11.228985 -11.168519 1.7907106 -10.861668 0 46800 -10.861682 -10.861682 0.029905304 0.89345703 -0.587932 -0.21580911 -10.861682 0 46900 -10.861683 -10.861683 0.0066450753 -0.0035432055 0.019917746 0.0035606854 -10.861683 0 47000 -10.861683 -10.861683 -0.00053637962 -0.014232497 -0.0013909568 0.014014315 -10.861683 0 47100 -10.861683 -10.861683 -0.00082575926 -0.00037111158 -0.0016060777 -0.00050008851 -10.861683 0 47170 -10.861683 -10.861683 0.00013808056 0.00022696742 0.00012885734 5.8416928e-05 -10.861683 0 Loop time of 2.33487 on 1 procs for 387 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 = -10.8616683505 -10.8616828531 -10.8616828531 Force two-norm initial, final = 0.0418696 7.27614e-07 Force max component initial, final = 0.0294621 5.95356e-07 Final line search alpha, max atom move = 1 5.95356e-07 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0821 | 2.0821 | 2.0821 | 0.0 | 89.17 Neigh | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 4.94 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.1353 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 47170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47170 -10.858498 -10.858498 4.3735869 10.488079 -10.359841 12.992523 -10.858498 0 47200 -10.858593 -10.858593 0.33225012 0.46779163 0.067888908 0.46106982 -10.858593 0 47300 -10.8586 -10.8586 0.20694645 0.038648866 0.46051537 0.12167511 -10.8586 0 47400 -10.858601 -10.858601 0.049475688 0.074728392 0.0052915355 0.068407136 -10.858601 0 47500 -10.858601 -10.858601 0.018657481 0.0066285058 0.038738773 0.010605164 -10.858601 0 47600 -10.858601 -10.858601 -0.0091226746 0.0027194404 0.002049867 -0.032137331 -10.858601 0 47700 -10.858601 -10.858601 -0.016316684 -0.013607975 -0.013773143 -0.021568934 -10.858601 0 47800 -10.858601 -10.858601 -0.0018003528 -0.0023010969 -0.0023136701 -0.00078629143 -10.858601 0 47900 -10.858601 -10.858601 0.00012819153 0.00038901898 -0.0001878583 0.00018341392 -10.858601 0 48000 -10.858601 -10.858601 0.00020951359 0.00036086967 9.0764991e-05 0.00017690612 -10.858601 0 48039 -10.858601 -10.858601 -9.3038664e-05 -1.9791148e-05 -0.00023069073 -2.8634111e-05 -10.858601 0 Loop time of 5.22742 on 1 procs for 869 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 = -10.858497815 -10.8586014328 -10.8586014328 Force two-norm initial, final = 0.0522039 6.36383e-07 Force max component initial, final = 0.0340898 6.05533e-07 Final line search alpha, max atom move = 1 6.05533e-07 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5976 | 4.5976 | 4.5976 | 0.0 | 87.95 Neigh | 0.0032873 | 0.0032873 | 0.0032873 | 0.0 | 0.06 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 2.69 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.42 Other | | 0.4635 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 48039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48039 -10.852531 -10.852531 8.247391 8.6438923 -8.9566277 25.054908 -10.852531 0 48100 -10.852861 -10.852861 -0.0084635059 0.29368835 -0.028772651 -0.29030622 -10.852861 0 48200 -10.852867 -10.852867 -0.040665321 -0.24255806 0.085227681 0.035334413 -10.852867 0 48300 -10.852867 -10.852867 0.023100779 0.034622672 0.054478162 -0.019798498 -10.852867 0 48400 -10.852867 -10.852867 0.0063406222 0.0064023291 0.0099686646 0.0026508727 -10.852867 0 48500 -10.852867 -10.852867 -0.00052354835 -0.0003647914 -0.00020304647 -0.0010028072 -10.852867 0 48570 -10.852867 -10.852867 -0.00039510991 -0.00058451212 -0.00019610739 -0.00040471021 -10.852867 0 Loop time of 3.22366 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 = -10.8525313701 -10.8528670468 -10.8528670468 Force two-norm initial, final = 0.0749978 1.94679e-06 Force max component initial, final = 0.0657484 1.53414e-06 Final line search alpha, max atom move = 1 1.53414e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 85.50 Neigh | 0.047182 | 0.047182 | 0.047182 | 0.0 | 1.46 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 4.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.2896 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 48570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48570 -10.844363 -10.844363 11.425618 5.962974 -7.2288257 35.542705 -10.844363 0 48600 -10.844951 -10.844951 -3.9233723 -1.1285156 -7.4813152 -3.160286 -10.844951 0 48700 -10.845 -10.845 0.25208701 -0.23756686 -0.063813256 1.0576412 -10.845 0 48800 -10.845001 -10.845001 -0.006494025 -0.015327687 0.034673071 -0.03882746 -10.845001 0 48900 -10.845001 -10.845001 -0.033089309 0.017325691 -0.16708877 0.050495154 -10.845001 0 49000 -10.845001 -10.845001 -0.011979658 -0.016556902 -0.0069103622 -0.01247171 -10.845001 0 49100 -10.845001 -10.845001 -0.033120639 -0.019091286 -0.053326284 -0.026944346 -10.845001 0 49200 -10.845001 -10.845001 -0.0019528674 -0.00090422666 -0.0015397309 -0.0034146446 -10.845001 0 49279 -10.845001 -10.845001 1.1543038e-06 1.7592061e-05 -1.2261292e-05 -1.8678573e-06 -10.845001 0 Loop time of 4.3724 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8443632707 -10.8450011957 -10.8450011957 Force two-norm initial, final = 0.0988547 3.14717e-07 Force max component initial, final = 0.0932954 7.12556e-08 Final line search alpha, max atom move = 0.5 3.56278e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7133 | 3.7133 | 3.7133 | 0.0 | 84.93 Neigh | 0.072444 | 0.072444 | 0.072444 | 0.0 | 1.66 Comm | 0.058966 | 0.058966 | 0.058966 | 0.0 | 1.35 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.03 Other | | 0.526 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49279 -10.834919 -10.834919 13.486307 3.0535089 -5.4698567 42.87527 -10.834919 0 49300 -10.835735 -10.835735 0.88671542 0.1064468 1.097348 1.4563515 -10.835735 0 49400 -10.835811 -10.835811 0.35888292 0.94965633 0.076962159 0.050030253 -10.835811 0 49500 -10.835812 -10.835812 -0.1491255 -0.066536669 -0.27335555 -0.10748428 -10.835812 0 49600 -10.835812 -10.835812 0.031023036 0.046569817 0.011601046 0.034898245 -10.835812 0 49700 -10.835812 -10.835812 0.0049432297 0.0036924823 0.013172628 -0.0020354215 -10.835812 0 49800 -10.835812 -10.835812 -8.1685962e-05 -4.2298721e-05 2.3371153e-05 -0.00022613032 -10.835812 0 49869 -10.835812 -10.835812 -6.4659547e-05 -0.00040298399 2.9574231e-05 0.00017943111 -10.835812 0 Loop time of 3.62832 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 = -10.8349186262 -10.8358122032 -10.8358122032 Force two-norm initial, final = 0.116653 1.21047e-06 Force max component initial, final = 0.112586 1.0588e-06 Final line search alpha, max atom move = 1 1.0588e-06 Iterations, force evaluations = 590 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0773 | 3.0773 | 3.0773 | 0.0 | 84.81 Neigh | 0.032337 | 0.032337 | 0.032337 | 0.0 | 0.89 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 5.09 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.60 Other | | 0.312 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 49869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49869 -10.825103 -10.825103 14.602047 0.65282248 -3.8394871 46.992804 -10.825103 0 49900 -10.826071 -10.826071 -0.29137444 -0.52982991 0.054105015 -0.39839844 -10.826071 0 50000 -10.826135 -10.826135 0.27350218 0.59710346 0.00036906212 0.22303403 -10.826135 0 50100 -10.826138 -10.826138 -0.06168942 -0.25978357 0.32195929 -0.24724398 -10.826138 0 50200 -10.82614 -10.82614 -0.052212724 -0.26493102 0.021778511 0.086514335 -10.82614 0 50300 -10.826141 -10.826141 -0.0055072681 -0.0051624976 -0.0049572961 -0.0064020106 -10.826141 0 50400 -10.826141 -10.826141 0.00017450503 0.00021544252 0.00027069115 3.7381429e-05 -10.826141 0 50497 -10.826141 -10.826141 -3.8009287e-05 -2.1236068e-05 -2.2490092e-05 -7.03017e-05 -10.826141 0 Loop time of 3.88502 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.825103278 -10.8261406088 -10.8261406088 Force two-norm initial, final = 0.126935 2.21939e-07 Force max component initial, final = 0.123456 1.84668e-07 Final line search alpha, max atom move = 1 1.84668e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2197 | 3.2197 | 3.2197 | 0.0 | 82.88 Neigh | 0.087486 | 0.087486 | 0.087486 | 0.0 | 2.25 Comm | 0.17822 | 0.17822 | 0.17822 | 0.0 | 4.59 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.03 Other | | 0.3982 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 50497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50497 -10.815639 -10.815639 14.877635 -0.95046193 -2.4959696 48.079336 -10.815639 0 50500 -10.815743 -10.815743 15.780968 5.8615945 3.5544931 37.926817 -10.815743 0 50600 -10.81669 -10.81669 0.17981027 0.42706599 0.39102862 -0.2786638 -10.81669 0 50700 -10.816693 -10.816693 0.14959332 0.14528425 0.16116117 0.14233454 -10.816693 0 50800 -10.816693 -10.816693 0.018281989 -0.065402954 -0.11832076 0.23856968 -10.816693 0 50900 -10.816693 -10.816693 0.014550317 0.021866673 0.0049066989 0.01687758 -10.816693 0 51000 -10.816693 -10.816693 0.0012924936 -0.00034329971 0.0022244634 0.001996317 -10.816693 0 51026 -10.816693 -10.816693 6.4600253e-05 8.6042435e-06 3.4009701e-05 0.00015118681 -10.816693 0 Loop time of 3.30297 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 = -10.8156387475 -10.8166931435 -10.8166931435 Force two-norm initial, final = 0.129556 4.97711e-07 Force max component initial, final = 0.126379 3.97365e-07 Final line search alpha, max atom move = 1 3.97365e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6954 | 2.6954 | 2.6954 | 0.0 | 81.61 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 3.55 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 4.06 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.03 Other | | 0.3548 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51026 -10.806995 -10.806995 14.431185 -1.7979138 -1.486044 46.577513 -10.806995 0 51100 -10.807952 -10.807952 -0.27613822 -0.58888792 -0.10980526 -0.12972149 -10.807952 0 51200 -10.807964 -10.807964 -0.0070075904 -0.012258111 -0.0096712667 0.00090660666 -10.807964 0 51300 -10.807964 -10.807964 0.00014149368 4.8576032e-05 0.00013207389 0.00024383113 -10.807964 0 51381 -10.807964 -10.807964 -9.7440337e-09 3.0340157e-07 -1.3954165e-07 -1.9309202e-07 -10.807964 0 Loop time of 2.20527 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8069948516 -10.8079636661 -10.8079636661 Force two-norm initial, final = 0.125399 2.77336e-08 Force max component initial, final = 0.122502 5.85059e-09 Final line search alpha, max atom move = 0.5 2.92529e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8335 | 1.8335 | 1.8335 | 0.0 | 83.14 Neigh | 0.067058 | 0.067058 | 0.067058 | 0.0 | 3.04 Comm | 0.074539 | 0.074539 | 0.074539 | 0.0 | 3.38 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.03 Other | | 0.2293 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 51381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51381 -10.799409 -10.799409 13.308224 -2.2476468 -0.83080916 43.003127 -10.799409 0 51400 -10.800119 -10.800119 3.8942618 5.4520691 1.3106142 4.920102 -10.800119 0 51500 -10.800226 -10.800226 0.050799706 0.090116141 -0.03700665 0.099289627 -10.800226 0 51600 -10.800227 -10.800227 0.0064518265 0.058644007 0.028347585 -0.067636112 -10.800227 0 51700 -10.800227 -10.800227 -0.00015438824 -0.002785782 -0.00035232456 0.0026749418 -10.800227 0 51800 -10.800227 -10.800227 0.0016805487 0.0016744037 0.0019167662 0.0014504761 -10.800227 0 51900 -10.800227 -10.800227 -2.1518169e-06 1.4066336e-05 4.02714e-06 -2.4548926e-05 -10.800227 0 52000 -10.800227 -10.800227 -4.4165685e-07 -3.6741497e-07 -7.2820416e-07 -2.293514e-07 -10.800227 0 52020 -10.800227 -10.800227 -4.9075575e-08 -5.504419e-08 -1.7459786e-08 -7.4722748e-08 -10.800227 0 Loop time of 3.98812 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 = -10.7994092882 -10.8002266663 -10.8002266663 Force two-norm initial, final = 0.115764 2.83743e-10 Force max component initial, final = 0.113169 1.96638e-10 Final line search alpha, max atom move = 1 1.96638e-10 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3109 | 3.3109 | 3.3109 | 0.0 | 83.02 Neigh | 0.13366 | 0.13366 | 0.13366 | 0.0 | 3.35 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 3.57 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.03 Other | | 0.3995 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 52020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52020 -10.792928 -10.792928 11.438494 -2.9626163 -0.4927598 37.770857 -10.792928 0 52100 -10.793537 -10.793537 -0.72171195 -1.1925494 -0.018100767 -0.95448566 -10.793537 0 52200 -10.793557 -10.793557 -0.30907821 -0.66898876 -0.6165083 0.35826241 -10.793557 0 52300 -10.793561 -10.793561 0.19797771 0.48533776 -0.007973812 0.11656917 -10.793561 0 52400 -10.793561 -10.793561 -0.0049539819 -0.080135516 -0.051606857 0.11688043 -10.793561 0 52500 -10.793561 -10.793561 -0.00012414494 -0.00033805321 -0.00025940185 0.00022502024 -10.793561 0 52574 -10.793561 -10.793561 0.00015195914 0.00011121827 -2.1279012e-07 0.00034487193 -10.793561 0 Loop time of 3.44011 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7929276644 -10.7935607844 -10.7935607844 Force two-norm initial, final = 0.101837 1.23258e-06 Force max component initial, final = 0.099456 9.08081e-07 Final line search alpha, max atom move = 1 9.08081e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8523 | 2.8523 | 2.8523 | 0.0 | 82.91 Neigh | 0.089757 | 0.089757 | 0.089757 | 0.0 | 2.61 Comm | 0.15543 | 0.15543 | 0.15543 | 0.0 | 4.52 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.03 Other | | 0.3413 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 52574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52574 -10.787479 -10.787479 9.3466218 -3.4950156 -0.196467 31.731348 -10.787479 0 52600 -10.787875 -10.787875 0.73433429 0.89226942 0.13054272 1.1801907 -10.787875 0 52700 -10.787934 -10.787934 -0.18688036 0.7654917 -0.8365993 -0.48953347 -10.787934 0 52800 -10.787935 -10.787935 -0.045987365 0.022791313 -0.1594812 -0.0012722088 -10.787935 0 52900 -10.787935 -10.787935 -0.0058050586 -0.004667852 -0.013805193 0.0010578696 -10.787935 0 53000 -10.787935 -10.787935 -6.1934729e-06 1.542626e-05 -1.8991722e-05 -1.5014957e-05 -10.787935 0 53020 -10.787935 -10.787935 2.4034908e-05 -2.7106634e-06 8.1720271e-05 -6.9048824e-06 -10.787935 0 Loop time of 2.78842 on 1 procs for 446 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 = -10.7874786297 -10.7879350493 -10.7879350493 Force two-norm initial, final = 0.0858334 3.08708e-07 Force max component initial, final = 0.0835959 2.15373e-07 Final line search alpha, max atom move = 1 2.15373e-07 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 85.47 Neigh | 0.07335 | 0.07335 | 0.07335 | 0.0 | 2.63 Comm | 0.098997 | 0.098997 | 0.098997 | 0.0 | 3.55 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.03 Other | | 0.2318 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53020 -10.782993 -10.782993 7.7295723 -3.0831216 0.1547347 26.117104 -10.782993 0 53100 -10.783282 -10.783282 0.62844291 0.20436133 1.2716648 0.40930261 -10.783282 0 53200 -10.783307 -10.783307 0.18190873 0.52156095 0.10675083 -0.082585591 -10.783307 0 53300 -10.783309 -10.783309 -0.033230094 -0.097788177 0.17260826 -0.17451037 -10.783309 0 53400 -10.783309 -10.783309 0.009403171 0.087191012 0.035995562 -0.094977061 -10.783309 0 53500 -10.783309 -10.783309 -0.036882905 -0.062739514 -0.071436973 0.023527772 -10.783309 0 53600 -10.783309 -10.783309 0.052507169 0.044378358 0.065542368 0.04760078 -10.783309 0 53700 -10.783309 -10.783309 -0.028322449 -0.022952574 -0.012615796 -0.049398978 -10.783309 0 53800 -10.783309 -10.783309 -0.0032329344 -0.00099495153 0.0019772491 -0.010681101 -10.783309 0 53900 -10.783309 -10.783309 -0.0022688873 -0.0023642282 -0.0031489172 -0.0012935163 -10.783309 0 53981 -10.783309 -10.783309 0.00015149224 8.1651826e-05 0.00036343392 9.390977e-06 -10.783309 0 Loop time of 5.81924 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 = -10.7829932123 -10.7833093848 -10.7833093848 Force two-norm initial, final = 0.0707304 1.31705e-06 Force max component initial, final = 0.0688352 9.58188e-07 Final line search alpha, max atom move = 1 9.58188e-07 Iterations, force evaluations = 961 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.006 | 5.006 | 5.006 | 0.0 | 86.02 Neigh | 0.064755 | 0.064755 | 0.064755 | 0.0 | 1.11 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 2.98 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.03 Other | | 0.5729 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 53981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53981 -10.779455 -10.779455 6.4547243 -2.0596725 0.48950056 20.934345 -10.779455 0 54000 -10.779635 -10.779635 -0.61803239 -1.4638841 -0.36942987 -0.020783202 -10.779635 0 54100 -10.779659 -10.779659 0.026839515 0.23371349 0.0032082848 -0.15640323 -10.779659 0 54200 -10.779661 -10.779661 0.043632627 0.22578289 -0.062351754 -0.032533254 -10.779661 0 54300 -10.779662 -10.779662 0.018552135 0.031337355 -0.054317949 0.078636998 -10.779662 0 54400 -10.779663 -10.779663 -0.031761773 0.014847495 -0.031346273 -0.078786541 -10.779663 0 54500 -10.779663 -10.779663 0.00073378273 -0.0079652405 -0.00085985533 0.011026444 -10.779663 0 54600 -10.779663 -10.779663 0.00021855825 0.00042558174 0.0012867271 -0.0010566341 -10.779663 0 54700 -10.779663 -10.779663 0.00073328517 0.00011130754 0.00093013618 0.0011584118 -10.779663 0 54757 -10.779663 -10.779663 3.9994583e-05 7.5140178e-06 4.1258479e-05 7.1211253e-05 -10.779663 0 Loop time of 4.71881 on 1 procs for 776 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 = -10.7794554343 -10.7796625661 -10.7796625661 Force two-norm initial, final = 0.0565985 2.33483e-07 Force max component initial, final = 0.055196 1.87761e-07 Final line search alpha, max atom move = 1 1.87761e-07 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0576 | 4.0576 | 4.0576 | 0.0 | 85.99 Neigh | 0.049512 | 0.049512 | 0.049512 | 0.0 | 1.05 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 2.15 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.03 Other | | 0.5082 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 54757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54757 -10.776847 -10.776847 5.1442311 -1.0105825 0.69608222 15.747194 -10.776847 0 54800 -10.776962 -10.776962 -0.23308838 0.35608055 -2.2125701 1.1572244 -10.776962 0 54900 -10.776968 -10.776968 -0.066412512 -0.15482588 0.18007042 -0.22448207 -10.776968 0 55000 -10.776968 -10.776968 -0.034885882 -0.15328122 0.064965628 -0.016342056 -10.776968 0 55100 -10.776968 -10.776968 -0.012636387 -0.021913071 -0.02107942 0.0050833309 -10.776968 0 55185 -10.776968 -10.776968 -0.00049014446 -0.0012198035 0.0001019559 -0.00035258577 -10.776968 0 Loop time of 2.61589 on 1 procs for 428 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 = -10.7768471863 -10.7769679112 -10.7769679112 Force two-norm initial, final = 0.0425023 4.03878e-06 Force max component initial, final = 0.0415327 3.21806e-06 Final line search alpha, max atom move = 1 3.21806e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0941 | 2.0941 | 2.0941 | 0.0 | 80.05 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 1.77 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 4.50 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.03 Other | | 0.3567 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 55185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55185 -10.775128 -10.775128 3.6632436 -0.29969718 0.69947982 10.589948 -10.775128 0 55200 -10.775175 -10.775175 0.19611432 0.080534446 0.40777803 0.10003048 -10.775175 0 55300 -10.775184 -10.775184 0.049783091 0.04532668 -0.092109406 0.196132 -10.775184 0 55400 -10.775184 -10.775184 0.11525894 0.15540863 0.10584369 0.084524498 -10.775184 0 55500 -10.775185 -10.775185 -0.020104694 -0.025696951 0.012786812 -0.047403944 -10.775185 0 55600 -10.775185 -10.775185 -0.0021855061 -0.0052503335 -0.012133952 0.010827767 -10.775185 0 55700 -10.775185 -10.775185 0.0096724551 0.0091249182 0.003951853 0.015940594 -10.775185 0 55800 -10.775185 -10.775185 -0.0027827943 -0.0014232373 -0.0023820314 -0.0045431143 -10.775185 0 55900 -10.775185 -10.775185 -3.4834718e-05 0.0017892665 -0.0012670791 -0.00062669154 -10.775185 0 55909 -10.775185 -10.775185 7.6971265e-08 -7.6759798e-06 6.0759836e-06 1.83091e-06 -10.775185 0 Loop time of 4.38516 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7751279944 -10.7751848075 -10.7751848075 Force two-norm initial, final = 0.0285861 2.47004e-07 Force max component initial, final = 0.0279379 5.86872e-08 Final line search alpha, max atom move = 0.5 2.93436e-08 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7313 | 3.7313 | 3.7313 | 0.0 | 85.09 Neigh | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.50 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 3.85 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.03 Other | | 0.4616 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55909 -10.774243 -10.774243 1.9436217 -0.14069309 0.45150247 5.5200557 -10.774243 0 56000 -10.774258 -10.774258 -0.031672617 -0.002800102 -0.18256217 0.090344422 -10.774258 0 56100 -10.774259 -10.774259 -0.015196106 -0.0025892647 -0.08731978 0.044320726 -10.774259 0 56200 -10.774259 -10.774259 -0.012145051 -0.048621269 -0.042185685 0.054371802 -10.774259 0 56300 -10.77426 -10.77426 -0.051492867 -0.099432886 -0.0088411501 -0.046204564 -10.77426 0 56400 -10.77426 -10.77426 -0.0011903115 0.0021182457 -0.0058394968 0.00015031657 -10.77426 0 56500 -10.77426 -10.77426 0.0015187083 -0.0043680443 0.0035929021 0.0053312669 -10.77426 0 56600 -10.77426 -10.77426 0.00089996932 0.0017860483 9.3140873e-05 0.0008207188 -10.77426 0 56652 -10.77426 -10.77426 -3.5540874e-06 -2.5073324e-06 -6.5031471e-06 -1.6517827e-06 -10.77426 0 Loop time of 4.52525 on 1 procs for 743 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7742430609 -10.774259631 -10.774259631 Force two-norm initial, final = 0.0149346 4.01244e-08 Force max component initial, final = 0.0145655 1.71609e-08 Final line search alpha, max atom move = 0.5 8.58047e-09 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9581 | 3.9581 | 3.9581 | 0.0 | 87.47 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.05 Comm | 0.16496 | 0.16496 | 0.16496 | 0.0 | 3.65 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.03 Other | | 0.3983 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 56652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56652 -10.774151 -10.774151 0.22572952 -0.17543939 0.21182664 0.6408013 -10.774151 0 56700 -10.774152 -10.774152 0.011033712 -0.043601987 -0.033463641 0.11016676 -10.774152 0 56800 -10.774152 -10.774152 0.0029846943 -0.001469835 -0.0071170681 0.017540986 -10.774152 0 56900 -10.774152 -10.774152 0.017104372 0.0095846646 -0.003481664 0.045210116 -10.774152 0 57000 -10.774152 -10.774152 -0.00045309325 0.0017975443 0.00036504936 -0.0035218735 -10.774152 0 57100 -10.774152 -10.774152 0.0021911981 0.0031909926 0.0024842727 0.000898329 -10.774152 0 57200 -10.774152 -10.774152 7.5240395e-07 6.9523593e-06 8.1945013e-06 -1.2889649e-05 -10.774152 0 57300 -10.774152 -10.774152 -8.8868072e-10 -2.1479791e-08 3.1643402e-07 -2.9762027e-07 -10.774152 0 57317 -10.774152 -10.774152 -8.8508502e-08 6.5884038e-08 -7.388435e-08 -2.5752519e-07 -10.774152 0 Loop time of 3.96556 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 = -10.7741510396 -10.7741521561 -10.7741521561 Force two-norm initial, final = 0.00200445 7.6095e-10 Force max component initial, final = 0.00169102 6.79587e-10 Final line search alpha, max atom move = 1 6.79587e-10 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5057 | 3.5057 | 3.5057 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 3.47 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.017619 | 0.017619 | 0.017619 | 0.0 | 0.44 Other | | 0.3044 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57317 -10.774846 -10.774846 -1.4193719 -0.21873954 0.0049446876 -4.0443208 -10.774846 0 57400 -10.774856 -10.774856 0.018587851 -0.048417747 -0.039015069 0.14319637 -10.774856 0 57500 -10.774856 -10.774856 0.014159094 0.012129452 0.012314077 0.018033754 -10.774856 0 57600 -10.774856 -10.774856 -0.001577173 0.0094190343 -0.0068376425 -0.0073129108 -10.774856 0 57700 -10.774856 -10.774856 0.0021914533 0.002276835 -0.0019665001 0.006264025 -10.774856 0 57800 -10.774856 -10.774856 0.00012434413 1.5133329e-05 0.00036285703 -4.9579716e-06 -10.774856 0 57900 -10.774856 -10.774856 -3.0320138e-05 -9.1534608e-06 -5.5362711e-05 -2.6444241e-05 -10.774856 0 57933 -10.774856 -10.774856 1.449173e-06 1.4165136e-06 2.3330126e-06 5.9799278e-07 -10.774856 0 Loop time of 3.67576 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 = -10.7748461301 -10.7748558073 -10.7748558073 Force two-norm initial, final = 0.0109335 8.79114e-09 Force max component initial, final = 0.0106727 6.15624e-09 Final line search alpha, max atom move = 1 6.15624e-09 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0588 | 3.0588 | 3.0588 | 0.0 | 83.21 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.03 Comm | 0.17689 | 0.17689 | 0.17689 | 0.0 | 4.81 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.03 Other | | 0.4376 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57933 -10.776355 -10.776355 -2.9825833 -0.083286435 -0.30338537 -8.5610782 -10.776355 0 58000 -10.776394 -10.776394 0.20339311 0.19894972 0.3023312 0.1088984 -10.776394 0 58100 -10.776395 -10.776395 0.024313364 -0.11117676 0.090716126 0.09340072 -10.776395 0 58200 -10.776395 -10.776395 0.052672582 0.13330417 0.13331513 -0.10860155 -10.776395 0 58300 -10.776396 -10.776396 0.00079968645 0.11835997 0.014072897 -0.13003381 -10.776396 0 58400 -10.776396 -10.776396 0.0052972446 0.0077614791 0.0037651068 0.004365148 -10.776396 0 58500 -10.776396 -10.776396 -0.0002857967 0.0011197457 -0.0022277882 0.00025065239 -10.776396 0 58600 -10.776396 -10.776396 -3.9207886e-05 1.5350752e-05 -6.4610098e-05 -6.8364312e-05 -10.776396 0 58639 -10.776396 -10.776396 -1.6101711e-09 1.4979891e-08 8.8862007e-10 -2.0699025e-08 -10.776396 0 Loop time of 4.22313 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7763549232 -10.7763959125 -10.7763959125 Force two-norm initial, final = 0.0230926 6.75189e-09 Force max component initial, final = 0.0225905 1.31855e-09 Final line search alpha, max atom move = 0.5 6.59277e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5274 | 3.5274 | 3.5274 | 0.0 | 83.53 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.05 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 3.78 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.03 Other | | 0.5324 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 58639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58639 -10.778729 -10.778729 -4.2316077 0.56175503 -0.41365288 -12.842925 -10.778729 0 58700 -10.778816 -10.778816 0.30967931 0.76995557 0.49955122 -0.34046886 -10.778816 0 58800 -10.778819 -10.778819 -0.053405871 -0.43511472 0.008499901 0.2663972 -10.778819 0 58900 -10.77882 -10.77882 -0.29536082 -0.30478417 -0.32707209 -0.2542262 -10.77882 0 59000 -10.778821 -10.778821 -0.21179678 -0.67033354 0.21151851 -0.17657529 -10.778821 0 59100 -10.778821 -10.778821 0.011657137 0.019085724 0.013568379 0.0023173094 -10.778821 0 59200 -10.778821 -10.778821 -0.017683906 -0.026167019 -0.012529925 -0.014354774 -10.778821 0 59300 -10.778821 -10.778821 0.002895223 0.0010713191 0.0041650561 0.0034492939 -10.778821 0 59400 -10.778821 -10.778821 0.00052761801 0.0013322158 -0.0014351575 0.0016857958 -10.778821 0 59440 -10.778821 -10.778821 -0.00037234435 -0.00055533491 -0.0011176451 0.00055594693 -10.778821 0 Loop time of 4.80856 on 1 procs for 801 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 = -10.7787288678 -10.778821276 -10.778821276 Force two-norm initial, final = 0.0346616 3.60946e-06 Force max component initial, final = 0.0338838 2.94811e-06 Final line search alpha, max atom move = 1 2.94811e-06 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1057 | 4.1057 | 4.1057 | 0.0 | 85.38 Neigh | 0.068658 | 0.068658 | 0.068658 | 0.0 | 1.43 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 2.29 Output | 0.020569 | 0.020569 | 0.020569 | 0.0 | 0.43 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.03 Other | | 0.5018 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 59440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59440 -10.78201 -10.78201 -5.2251718 1.6090065 -0.31357982 -16.970942 -10.78201 0 59500 -10.782161 -10.782161 0.10609363 -0.89007274 -0.35405095 1.5624046 -10.782161 0 59600 -10.78217 -10.78217 0.4257891 0.45985833 0.8795902 -0.062081239 -10.78217 0 59700 -10.782172 -10.782172 -0.16384282 -0.14166692 -0.12865609 -0.22120546 -10.782172 0 59800 -10.782172 -10.782172 0.00046931482 -0.16066387 -0.047947334 0.21001915 -10.782172 0 59900 -10.782172 -10.782172 0.0029812298 0.0023106714 0.0023992022 0.0042338158 -10.782172 0 60000 -10.782172 -10.782172 8.3322947e-05 -1.3223076e-05 6.3888899e-05 0.00019930302 -10.782172 0 60050 -10.782172 -10.782172 -2.2308791e-06 1.8151411e-05 0.0001867855 -0.00021162955 -10.782172 0 Loop time of 3.7744 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 = -10.7820099365 -10.7821724572 -10.7821724572 Force two-norm initial, final = 0.0459345 7.53648e-07 Force max component initial, final = 0.0447645 5.58208e-07 Final line search alpha, max atom move = 1 5.58208e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0922 | 3.0922 | 3.0922 | 0.0 | 81.93 Neigh | 0.16297 | 0.16297 | 0.16297 | 0.0 | 4.32 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 3.54 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.03 Other | | 0.3841 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 60050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60050 -10.786225 -10.786225 -6.1751134 2.6410608 -0.068881537 -21.097519 -10.786225 0 60100 -10.786468 -10.786468 0.15646638 1.0560562 0.54669308 -1.1333502 -10.786468 0 60200 -10.786478 -10.786478 -0.046688111 -0.067359266 -0.088070204 0.015365136 -10.786478 0 60300 -10.786478 -10.786478 0.0087657147 -0.0071509656 0.0031248097 0.0303233 -10.786478 0 60400 -10.786478 -10.786478 0.015760256 0.01622768 0.021220108 0.0098329798 -10.786478 0 60500 -10.786478 -10.786478 -0.0031430382 -0.0036744431 -0.0029154008 -0.0028392707 -10.786478 0 60600 -10.786478 -10.786478 -0.0008488319 0.0019266742 0.0007747989 -0.0052479688 -10.786478 0 60700 -10.786478 -10.786478 0.0013091642 0.001545329 0.0020088609 0.00037330276 -10.786478 0 60761 -10.786478 -10.786478 -4.719038e-07 -1.613913e-05 1.0085881e-05 4.6375378e-06 -10.786478 0 Loop time of 4.29427 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7862253365 -10.786478118 -10.786478118 Force two-norm initial, final = 0.0572594 2.63774e-07 Force max component initial, final = 0.055633 5.04191e-08 Final line search alpha, max atom move = 0.5 2.52095e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5999 | 3.5999 | 3.5999 | 0.0 | 83.83 Neigh | 0.072782 | 0.072782 | 0.072782 | 0.0 | 1.69 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 4.12 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.03 Other | | 0.4433 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 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 : 60761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60761 -10.791394 -10.791394 -7.2919152 3.2391378 0.24538127 -25.360265 -10.791394 0 60800 -10.79173 -10.79173 -0.13485133 -0.27657638 0.62229238 -0.75026997 -10.79173 0 60900 -10.79176 -10.79176 -0.0003299572 -1.1064788 0.87361767 0.23187123 -10.79176 0 61000 -10.791761 -10.791761 -0.016612663 -0.051862101 -0.026786838 0.02881095 -10.791761 0 61100 -10.791761 -10.791761 -0.029655323 -0.013299832 -0.14225908 0.066592948 -10.791761 0 61200 -10.791761 -10.791761 0.0032920761 0.00087907246 0.0057150107 0.003282145 -10.791761 0 61300 -10.791761 -10.791761 0.00098977577 0.0016917925 0.000365418 0.00091211675 -10.791761 0 61400 -10.791761 -10.791761 9.0273433e-06 -7.3575587e-06 4.7480303e-05 -1.3040714e-05 -10.791761 0 61467 -10.791761 -10.791761 -6.7205874e-08 -1.2727045e-07 1.8446439e-08 -9.279361e-08 -10.791761 0 Loop time of 4.30978 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7913944495 -10.7917613097 -10.7917613097 Force two-norm initial, final = 0.0688215 2.67685e-08 Force max component initial, final = 0.0668504 5.54676e-09 Final line search alpha, max atom move = 0.5 2.77338e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5687 | 3.5687 | 3.5687 | 0.0 | 82.81 Neigh | 0.094564 | 0.094564 | 0.094564 | 0.0 | 2.19 Comm | 0.083296 | 0.083296 | 0.083296 | 0.0 | 1.93 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.03 Other | | 0.5615 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 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 : 61467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61467 -10.797537 -10.797537 -8.7005961 3.0736729 0.5446941 -29.720155 -10.797537 0 61500 -10.798015 -10.798015 -1.4798918 -0.7618706 0.4674172 -4.1452219 -10.798015 0 61600 -10.798041 -10.798041 -0.16043037 0.030917467 0.36833072 -0.88053929 -10.798041 0 61700 -10.798042 -10.798042 -0.11907784 -0.075681241 -0.098172116 -0.18338015 -10.798042 0 61800 -10.798042 -10.798042 -0.090737459 -0.044264982 -0.11159231 -0.11635508 -10.798042 0 61900 -10.798043 -10.798043 0.026687772 0.051554606 -0.026048796 0.054557506 -10.798043 0 62000 -10.798043 -10.798043 0.0039923453 -0.00066653686 0.010600603 0.0020429698 -10.798043 0 62100 -10.798043 -10.798043 0.0065687002 0.013898157 -0.0058331412 0.011641085 -10.798043 0 62200 -10.798043 -10.798043 0.0046263993 0.0044999244 0.014094614 -0.0047153408 -10.798043 0 62300 -10.798043 -10.798043 0.00020691345 0.00028157783 9.4208518e-05 0.00024495399 -10.798043 0 62400 -10.798043 -10.798043 4.1682766e-07 -2.3758532e-05 -2.3212383e-05 4.8221398e-05 -10.798043 0 62500 -10.798043 -10.798043 -9.0326073e-07 -6.1302708e-07 -1.208857e-06 -8.8789808e-07 -10.798043 0 62505 -10.798043 -10.798043 2.4766687e-07 4.6171318e-07 1.6647448e-07 1.1481294e-07 -10.798043 0 Loop time of 6.25302 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7975367638 -10.7980425232 -10.7980425232 Force two-norm initial, final = 0.0804098 1.76591e-09 Force max component initial, final = 0.0783112 1.21591e-09 Final line search alpha, max atom move = 1 1.21591e-09 Iterations, force evaluations = 1038 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3851 | 5.3851 | 5.3851 | 0.0 | 86.12 Neigh | 0.047405 | 0.047405 | 0.047405 | 0.0 | 0.76 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 3.14 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.03 Other | | 0.6216 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62505 -10.804674 -10.804674 -10.285463 2.3942801 0.7068722 -33.957542 -10.804674 0 62600 -10.805336 -10.805336 0.0078492152 0.2751832 -0.22975535 -0.021880203 -10.805336 0 62700 -10.805337 -10.805337 0.11500457 -0.1542739 0.19172142 0.30756619 -10.805337 0 62800 -10.805338 -10.805338 0.065723269 -0.10388066 0.12236633 0.17868413 -10.805338 0 62900 -10.805338 -10.805338 0.0034515185 0.0021562625 0.00026227347 0.0079360196 -10.805338 0 63000 -10.805338 -10.805338 -0.027409505 -0.02781141 -0.031564888 -0.022852216 -10.805338 0 63041 -10.805338 -10.805338 0.00035438648 0.00075771709 0.00071492689 -0.00040948454 -10.805338 0 Loop time of 3.31699 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 = -10.8046737181 -10.8053380381 -10.8053380381 Force two-norm initial, final = 0.0915883 3.4408e-06 Force max component initial, final = 0.0894338 1.99431e-06 Final line search alpha, max atom move = 1 1.99431e-06 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8899 | 2.8899 | 2.8899 | 0.0 | 87.12 Neigh | 0.074409 | 0.074409 | 0.074409 | 0.0 | 2.24 Comm | 0.057134 | 0.057134 | 0.057134 | 0.0 | 1.72 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.037725 | 0.037725 | 0.037725 | 0.0 | 1.14 Other | | 0.2577 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 33 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 : 63041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63041 -10.812816 -10.812816 -11.658127 1.703065 0.94476684 -37.622213 -10.812816 0 63100 -10.813602 -10.813602 -0.061803328 -0.38474281 1.6310176 -1.4316847 -10.813602 0 63200 -10.813633 -10.813633 -0.032409454 -0.18367061 -0.10649706 0.19293932 -10.813633 0 63300 -10.813634 -10.813634 -0.023193048 0.0510842 -0.052068042 -0.0685953 -10.813634 0 63400 -10.813634 -10.813634 -0.021570528 -0.024326085 -0.018574373 -0.021811127 -10.813634 0 63500 -10.813634 -10.813634 -0.00029534334 -0.0011175878 0.0013020298 -0.001070472 -10.813634 0 63600 -10.813634 -10.813634 -8.1583732e-05 -0.00063387521 0.00084833833 -0.00045921432 -10.813634 0 63601 -10.813634 -10.813634 7.8023356e-05 -0.00016071105 5.5361994e-05 0.00033941912 -10.813634 0 Loop time of 3.50961 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 = -10.8128157125 -10.8136343648 -10.8136343648 Force two-norm initial, final = 0.101302 1.03238e-06 Force max component initial, final = 0.0990309 8.93471e-07 Final line search alpha, max atom move = 1 8.93471e-07 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9299 | 2.9299 | 2.9299 | 0.0 | 83.48 Neigh | 0.083517 | 0.083517 | 0.083517 | 0.0 | 2.38 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 4.12 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.3503 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 63601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63601 -10.821844 -10.821844 -12.463213 0.92515801 1.582866 -39.897662 -10.821844 0 63700 -10.822763 -10.822763 0.53826811 -0.42342904 0.91689829 1.1213351 -10.822763 0 63800 -10.82277 -10.82277 0.017436221 -0.023765872 -0.094002726 0.17007726 -10.82277 0 63900 -10.82277 -10.82277 -0.027249921 -0.06544335 0.022140866 -0.038447278 -10.82277 0 64000 -10.82277 -10.82277 0.00075514718 0.00057406974 -0.00016286354 0.0018542353 -10.82277 0 64100 -10.82277 -10.82277 -0.0002624356 -0.00018359292 -0.00055420941 -4.9504454e-05 -10.82277 0 64131 -10.82277 -10.82277 7.4554773e-05 5.4595978e-05 0.00012787565 4.1192692e-05 -10.82277 0 Loop time of 3.30012 on 1 procs for 530 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 = -10.8218439457 -10.8227703321 -10.8227703321 Force two-norm initial, final = 0.107395 3.82649e-07 Force max component initial, final = 0.104957 3.36212e-07 Final line search alpha, max atom move = 1 3.36212e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7162 | 2.7162 | 2.7162 | 0.0 | 82.31 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 3.94 Comm | 0.077517 | 0.077517 | 0.077517 | 0.0 | 2.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.03 Other | | 0.3753 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 64131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64131 -10.831407 -10.831407 -12.620137 -0.27346314 2.6157753 -40.202722 -10.831407 0 64200 -10.832295 -10.832295 -0.16450672 -0.074312136 0.0590481 -0.47825612 -10.832295 0 64300 -10.832354 -10.832354 -0.11053954 -0.71476146 0.21126355 0.17187928 -10.832354 0 64400 -10.832356 -10.832356 -0.098914843 -0.00091869731 -0.12703524 -0.16879059 -10.832356 0 64500 -10.832356 -10.832356 -0.054693791 -0.13924961 0.028413165 -0.053244932 -10.832356 0 64600 -10.832356 -10.832356 -0.0085905041 0.0036873234 -0.019323702 -0.010135134 -10.832356 0 64700 -10.832356 -10.832356 0.0058979096 0.0042900091 0.018841966 -0.0054382466 -10.832356 0 64800 -10.832356 -10.832356 0.0081657516 0.0045750473 0.011366417 0.0085557909 -10.832356 0 64900 -10.832356 -10.832356 0.0034541436 0.0034376863 0.010217849 -0.0032931046 -10.832356 0 65000 -10.832356 -10.832356 0.0017333821 -0.004593688 0.0045282777 0.0052655568 -10.832356 0 65100 -10.832356 -10.832356 0.00040672358 0.00033825796 -0.00055247927 0.0014343921 -10.832356 0 65200 -10.832356 -10.832356 -0.00096337758 -0.0020964836 -9.419698e-05 -0.00069945217 -10.832356 0 65208 -10.832356 -10.832356 -1.5579021e-06 1.5263949e-05 -1.2513996e-05 -7.4236589e-06 -10.832356 0 Loop time of 6.6329 on 1 procs for 1077 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8314068857 -10.8323562651 -10.8323562651 Force two-norm initial, final = 0.108356 4.83383e-07 Force max component initial, final = 0.105695 1.19013e-07 Final line search alpha, max atom move = 0.5 5.95067e-08 Iterations, force evaluations = 1077 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.535 | 5.535 | 5.535 | 0.0 | 83.45 Neigh | 0.19586 | 0.19586 | 0.19586 | 0.0 | 2.95 Comm | 0.15541 | 0.15541 | 0.15541 | 0.0 | 2.34 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.03 Other | | 0.7441 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 65208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65208 -10.840892 -10.840892 -12.007038 -2.0387297 4.0190771 -38.001462 -10.840892 0 65300 -10.841716 -10.841716 1.5665785 1.0467123 1.2914437 2.3615793 -10.841716 0 65400 -10.841748 -10.841748 0.32331233 0.0085071831 0.23309972 0.72833008 -10.841748 0 65500 -10.841748 -10.841748 -0.0036665542 -0.014060815 0.031502328 -0.028441176 -10.841748 0 65600 -10.841748 -10.841748 0.00052553364 0.0010705503 0.00075764217 -0.0002515916 -10.841748 0 65700 -10.841748 -10.841748 0.0035701643 0.005524761 0.00059159592 0.004594136 -10.841748 0 65800 -10.841748 -10.841748 2.9230623e-05 0.0001875607 -0.00049167385 0.00039180502 -10.841748 0 65900 -10.841748 -10.841748 -0.00036858206 -0.00041458122 -0.00051839079 -0.00017277418 -10.841748 0 65920 -10.841748 -10.841748 3.9230233e-05 4.1202976e-05 3.8839842e-05 3.764788e-05 -10.841748 0 Loop time of 4.49506 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8408915585 -10.8417481804 -10.8417481804 Force two-norm initial, final = 0.102946 3.21944e-07 Force max component initial, final = 0.0998499 1.08194e-07 Final line search alpha, max atom move = 0.5 5.40972e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.666 | 3.666 | 3.666 | 0.0 | 81.56 Neigh | 0.17531 | 0.17531 | 0.17531 | 0.0 | 3.90 Comm | 0.18374 | 0.18374 | 0.18374 | 0.0 | 4.09 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.4684 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 65920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65920 -10.849446 -10.849446 -10.502477 -4.3531296 5.7175781 -32.87188 -10.849446 0 66000 -10.850077 -10.850077 0.14644899 -0.26815949 -0.016574041 0.72408048 -10.850077 0 66100 -10.850092 -10.850092 -0.050899243 -0.045064476 -0.10563824 -0.0019950142 -10.850092 0 66200 -10.850093 -10.850093 -0.096477887 -0.23818814 -0.13222838 0.080982859 -10.850093 0 66300 -10.850093 -10.850093 -0.038272809 -0.054752586 -0.026833193 -0.033232647 -10.850093 0 66400 -10.850093 -10.850093 0.030336234 0.063964027 0.01639192 0.010652755 -10.850093 0 66500 -10.850093 -10.850093 -0.0015561248 -0.0087978391 -0.0007666112 0.004896076 -10.850093 0 66600 -10.850093 -10.850093 -0.00078531743 0.0050692126 0.00032015355 -0.0077453185 -10.850093 0 66700 -10.850093 -10.850093 0.00013012327 0.00010990475 0.00013348519 0.00014697987 -10.850093 0 66800 -10.850093 -10.850093 -1.533692e-05 -2.5081052e-05 -6.4375627e-06 -1.4492144e-05 -10.850093 0 66900 -10.850093 -10.850093 1.2714924e-06 4.3819789e-06 2.1970535e-06 -2.7645552e-06 -10.850093 0 66977 -10.850093 -10.850093 1.0915853e-09 1.2299641e-09 1.3001529e-09 7.4463879e-10 -10.850093 0 Loop time of 6.34621 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8494456515 -10.8500927861 -10.8500927861 Force two-norm initial, final = 0.0905035 1.98721e-10 Force max component initial, final = 0.0863276 5.10771e-11 Final line search alpha, max atom move = 0.5 2.55386e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3434 | 5.3434 | 5.3434 | 0.0 | 84.20 Neigh | 0.090223 | 0.090223 | 0.090223 | 0.0 | 1.42 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 3.24 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.03 Other | | 0.7047 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 66977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66977 -10.856125 -10.856125 -8.0606914 -6.9383453 7.602853 -24.846582 -10.856125 0 67000 -10.856455 -10.856455 -0.32924418 -0.95942747 -0.15330279 0.12499771 -10.856455 0 67100 -10.856499 -10.856499 0.72227362 0.67796311 0.77891986 0.70993789 -10.856499 0 67200 -10.856499 -10.856499 -0.19186902 -0.26613264 -0.24318986 -0.066284565 -10.856499 0 67300 -10.8565 -10.8565 0.076229505 0.19001942 0.083693427 -0.045024338 -10.8565 0 67400 -10.8565 -10.8565 -0.0051329567 0.074216255 -0.092127852 0.0025127266 -10.8565 0 67500 -10.8565 -10.8565 -0.00037306775 0.00097780945 -0.0017160591 -0.00038095363 -10.8565 0 67600 -10.8565 -10.8565 -0.00048256645 -0.00055576494 -0.0014253138 0.00053337937 -10.8565 0 67683 -10.8565 -10.8565 -1.6159617e-08 5.7783279e-08 1.2912353e-07 -2.3538565e-07 -10.8565 0 Loop time of 4.25639 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8561250229 -10.8564996248 -10.8564996248 Force two-norm initial, final = 0.0722037 2.80469e-08 Force max component initial, final = 0.0652249 5.5599e-09 Final line search alpha, max atom move = 0.5 2.77995e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6128 | 3.6128 | 3.6128 | 0.0 | 84.88 Neigh | 0.067481 | 0.067481 | 0.067481 | 0.0 | 1.59 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 4.81 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.48 Modify | 0.01765 | 0.01765 | 0.01765 | 0.0 | 0.41 Other | | 0.3329 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 67683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67683 -10.860187 -10.860187 -4.8819988 -9.3132718 9.4376607 -14.770385 -10.860187 0 67700 -10.860304 -10.860304 -0.18843434 -0.75172406 0.30365226 -0.11723121 -10.860304 0 67800 -10.860322 -10.860322 0.24226295 0.39062268 -0.72582746 1.0619936 -10.860322 0 67900 -10.860326 -10.860326 0.02752983 0.10479804 -0.070649756 0.048441204 -10.860326 0 68000 -10.860327 -10.860327 0.069902258 -0.03558166 0.033767438 0.211521 -10.860327 0 68100 -10.860327 -10.860327 0.0022230208 -0.0079170542 0.0038969079 0.010689209 -10.860327 0 68200 -10.860327 -10.860327 0.009952638 0.010095835 0.0026672879 0.017094791 -10.860327 0 68300 -10.860327 -10.860327 0.00049818804 0.0030549795 -0.0012789872 -0.00028142812 -10.860327 0 68389 -10.860327 -10.860327 2.8903294e-07 -1.4343978e-06 7.1639516e-06 -4.8624549e-06 -10.860327 0 Loop time of 4.23359 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8601872768 -10.8603269389 -10.8603269389 Force two-norm initial, final = 0.0529082 3.98865e-07 Force max component initial, final = 0.0387625 1.00953e-07 Final line search alpha, max atom move = 0.5 5.04767e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5733 | 3.5733 | 3.5733 | 0.0 | 84.40 Neigh | 0.043128 | 0.043128 | 0.043128 | 0.0 | 1.02 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 3.49 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.51 Other | | 0.4475 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 68389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68389 -10.861409 -10.861409 -1.4239784 -10.926918 10.894862 -4.2398794 -10.861409 0 68400 -10.861429 -10.861429 0.18080308 -0.22983425 0.56643227 0.20581122 -10.861429 0 68500 -10.861431 -10.861431 -0.005630779 0.0055114948 -0.0033823368 -0.019021495 -10.861431 0 68600 -10.861431 -10.861431 -0.0053098296 -0.0079696278 -0.0035170928 -0.0044427681 -10.861431 0 68671 -10.861431 -10.861431 -0.00083357722 -0.00157408 -0.0007980466 -0.00012860508 -10.861431 0 Loop time of 1.69518 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8614085005 -10.861431498 -10.861431498 Force two-norm initial, final = 0.0421086 4.7562e-06 Force max component initial, final = 0.0286712 4.13112e-06 Final line search alpha, max atom move = 1 4.13112e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 85.41 Neigh | 0.042945 | 0.042945 | 0.042945 | 0.0 | 2.53 Comm | 0.010088 | 0.010088 | 0.010088 | 0.0 | 0.60 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.1936 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 68671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68671 -10.86022 -10.86022 1.595108 0.24571936 -0.1963814 4.7359859 -10.86022 0 68700 -10.860232 -10.860232 -0.11747853 -0.19437979 0.3909896 -0.54904539 -10.860232 0 68800 -10.860232 -10.860232 -0.0036974491 -0.0044027586 -0.0031837069 -0.0035058817 -10.860232 0 68900 -10.860232 -10.860232 -0.00032247612 -0.0012446892 -0.0011850575 0.0014623183 -10.860232 0 68985 -10.860232 -10.860232 -0.0002248766 -0.00028604027 -0.00028861833 -9.9971213e-05 -10.860232 0 Loop time of 1.88293 on 1 procs for 314 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 = -10.8602195537 -10.8602324352 -10.8602324352 Force two-norm initial, final = 0.0128005 1.11348e-06 Force max component initial, final = 0.0124262 7.57325e-07 Final line search alpha, max atom move = 1 7.57325e-07 Iterations, force evaluations = 314 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 88.51 Neigh | 0.0031934 | 0.0031934 | 0.0031934 | 0.0 | 0.17 Comm | 0.048178 | 0.048178 | 0.048178 | 0.0 | 2.56 Output | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.09 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.1439 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 68985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68985 -10.858716 -10.858716 1.9881586 -11.248374 11.218534 5.9943159 -10.858716 0 69000 -10.858744 -10.858744 -0.20794087 -0.22043498 -0.24294487 -0.16044277 -10.858744 0 69100 -10.858747 -10.858747 -0.063553524 -0.13705989 0.05334806 -0.10694874 -10.858747 0 69200 -10.858747 -10.858747 0.0065327177 0.024537806 0.068829207 -0.07376886 -10.858747 0 69300 -10.858747 -10.858747 0.0021211738 0.010127412 0.0040556999 -0.0078195909 -10.858747 0 69400 -10.858747 -10.858747 -0.00070351938 0.00022023545 -0.00056144042 -0.0017693532 -10.858747 0 69500 -10.858747 -10.858747 -7.9301143e-05 -0.00021911853 0.00012767947 -0.00014646437 -10.858747 0 69600 -10.858747 -10.858747 2.7971127e-05 4.1584369e-05 6.4597623e-06 3.5869251e-05 -10.858747 0 69691 -10.858747 -10.858747 -1.0528682e-09 9.3940932e-09 -6.7985506e-09 -5.7541472e-09 -10.858747 0 Loop time of 4.20622 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8587164035 -10.8587471905 -10.8587471905 Force two-norm initial, final = 0.0447301 4.60157e-09 Force max component initial, final = 0.0295148 9.20808e-10 Final line search alpha, max atom move = 0.5 4.60404e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.577 | 3.577 | 3.577 | 0.0 | 85.04 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.03 Comm | 0.18356 | 0.18356 | 0.18356 | 0.0 | 4.36 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.03 Other | | 0.4429 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 69691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69691 -10.855652 -10.855652 3.9472485 -11.268282 10.941776 12.168252 -10.855652 0 69700 -10.855718 -10.855718 4.3495779 2.531437 5.9245595 4.5927374 -10.855718 0 69800 -10.855741 -10.855741 -0.19886578 0.33789656 -0.65554999 -0.27894391 -10.855741 0 69900 -10.855741 -10.855741 0.050062361 0.012911837 0.053901193 0.083374054 -10.855741 0 70000 -10.855741 -10.855741 -0.026225128 -0.016210177 0.022331321 -0.084796527 -10.855741 0 70100 -10.855741 -10.855741 0.021307718 0.017814386 0.017087058 0.029021709 -10.855741 0 70200 -10.855741 -10.855741 0.0027762748 0.0012012693 0.0009363759 0.0061911792 -10.855741 0 70300 -10.855741 -10.855741 4.6971102e-05 -6.8544699e-05 -1.867662e-05 0.00022813462 -10.855741 0 70400 -10.855741 -10.855741 -6.1111418e-05 -0.00021482431 0.00010201915 -7.05291e-05 -10.855741 0 70500 -10.855741 -10.855741 -2.1112687e-05 1.1063037e-05 -5.5003849e-05 -1.9397249e-05 -10.855741 0 70600 -10.855741 -10.855741 -1.6744303e-05 -3.6574421e-05 4.0050857e-06 -1.7663575e-05 -10.855741 0 70642 -10.855741 -10.855741 -4.4748395e-05 -4.7805498e-05 -4.863692e-05 -3.7802767e-05 -10.855741 0 Loop time of 5.69638 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8556521154 -10.8557414099 -10.8557414099 Force two-norm initial, final = 0.052683 2.05577e-07 Force max component initial, final = 0.0319305 1.27616e-07 Final line search alpha, max atom move = 1 1.27616e-07 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8051 | 4.8051 | 4.8051 | 0.0 | 84.35 Neigh | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 0.06 Comm | 0.23305 | 0.23305 | 0.23305 | 0.0 | 4.09 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.03 Other | | 0.6527 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 70642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70642 -10.851914 -10.851914 4.6535372 -10.953231 9.8782291 15.035614 -10.851914 0 70700 -10.852041 -10.852041 -0.50762263 -1.1990381 -0.32070534 -0.0031244045 -10.852041 0 70800 -10.852043 -10.852043 0.033784529 0.30931395 0.054341831 -0.26230219 -10.852043 0 70900 -10.852043 -10.852043 -0.0036418629 0.0018934468 0.0049961151 -0.01781515 -10.852043 0 71000 -10.852044 -10.852044 -0.029578751 -0.084813755 0.024614678 -0.028537178 -10.852044 0 71100 -10.852044 -10.852044 -0.002987677 -0.0068297643 -0.0050112729 0.002878006 -10.852044 0 71200 -10.852044 -10.852044 0.00054129796 0.0013013394 0.0010905333 -0.00076797881 -10.852044 0 71300 -10.852044 -10.852044 -1.6281814e-05 -3.454212e-05 -4.6785172e-05 3.2481851e-05 -10.852044 0 71320 -10.852044 -10.852044 -2.4266247e-05 -1.3570252e-05 -1.8041033e-05 -4.1187456e-05 -10.852044 0 Loop time of 4.09361 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 = -10.8519143294 -10.8520435176 -10.8520435176 Force two-norm initial, final = 0.0560533 1.24321e-07 Force max component initial, final = 0.0394598 1.08084e-07 Final line search alpha, max atom move = 1 1.08084e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5427 | 3.5427 | 3.5427 | 0.0 | 86.54 Neigh | 0.019616 | 0.019616 | 0.019616 | 0.0 | 0.48 Comm | 0.179 | 0.179 | 0.179 | 0.0 | 4.37 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.03 Other | | 0.3507 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 71320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71320 -10.848225 -10.848225 4.6932011 -9.4954508 8.3500709 15.224983 -10.848225 0 71400 -10.848349 -10.848349 0.066136352 -0.0100014 -0.4950397 0.70345015 -10.848349 0 71500 -10.848354 -10.848354 0.14356252 0.4403183 -0.010315921 0.00068518672 -10.848354 0 71600 -10.848355 -10.848355 0.016055175 0.0076163861 0.077013125 -0.036463986 -10.848355 0 71700 -10.848355 -10.848355 -0.0037151203 0.001099847 -0.0018946633 -0.010350545 -10.848355 0 71800 -10.848355 -10.848355 -0.0069367769 -0.026393515 0.0093268791 -0.0037436944 -10.848355 0 71900 -10.848355 -10.848355 -0.00010407183 3.3627695e-05 -0.000176488 -0.0001693552 -10.848355 0 72000 -10.848355 -10.848355 -0.00042129675 -0.00046720977 -0.00060069664 -0.00019598383 -10.848355 0 72100 -10.848355 -10.848355 -0.00010846706 -0.00026915334 -9.7802101e-05 4.1554256e-05 -10.848355 0 72153 -10.848355 -10.848355 -3.3056559e-06 -6.5825914e-06 -3.4544628e-06 1.2008638e-07 -10.848355 0 Loop time of 5.05007 on 1 procs for 833 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 = -10.8482245231 -10.8483552967 -10.8483552967 Force two-norm initial, final = 0.052797 2.65706e-08 Force max component initial, final = 0.039963 1.72844e-08 Final line search alpha, max atom move = 1 1.72844e-08 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2817 | 4.2817 | 4.2817 | 0.0 | 84.78 Neigh | 0.046312 | 0.046312 | 0.046312 | 0.0 | 0.92 Comm | 0.1808 | 0.1808 | 0.1808 | 0.0 | 3.58 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.03 Other | | 0.5393 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 72153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72153 -10.845063 -10.845063 4.3337391 -7.170917 6.6033491 13.568785 -10.845063 0 72200 -10.845164 -10.845164 0.32074958 0.76183256 0.2254692 -0.025053015 -10.845164 0 72300 -10.845166 -10.845166 -0.060073689 0.024800683 -0.11169536 -0.093326392 -10.845166 0 72400 -10.845166 -10.845166 0.020474152 0.011957009 0.013316011 0.036149436 -10.845166 0 72500 -10.845166 -10.845166 -0.018000991 -0.024898647 -0.0054446383 -0.023659689 -10.845166 0 72600 -10.845166 -10.845166 0.0046625086 -0.0092256272 0.0021159448 0.021097208 -10.845166 0 72696 -10.845166 -10.845166 1.9010532e-05 -0.0001379377 0.00019577792 -8.0863242e-07 -10.845166 0 Loop time of 3.27992 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 = -10.8450627767 -10.8451661776 -10.8451661776 Force two-norm initial, final = 0.0446578 6.43724e-07 Force max component initial, final = 0.0356217 5.1401e-07 Final line search alpha, max atom move = 1 5.1401e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7907 | 2.7907 | 2.7907 | 0.0 | 85.09 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.07 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 4.69 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.03 Other | | 0.332 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72696 -10.842707 -10.842707 3.6407897 -4.5434531 4.7863683 10.679454 -10.842707 0 72700 -10.842718 -10.842718 -8.2574285 -12.247752 -12.249856 -0.27467811 -10.842718 0 72800 -10.842771 -10.842771 0.056257813 0.037717333 0.034903571 0.096152536 -10.842771 0 72900 -10.842771 -10.842771 8.3619627e-05 -0.003572143 -0.0037173189 0.0075403207 -10.842771 0 73000 -10.842771 -10.842771 -0.001070076 -0.0017562899 -0.0014064121 -4.7525892e-05 -10.842771 0 73094 -10.842771 -10.842771 -1.8480126e-05 -4.2545059e-05 -7.2627697e-06 -5.6325479e-06 -10.842771 0 Loop time of 2.40277 on 1 procs for 398 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 = -10.8427070332 -10.8427711438 -10.8427711438 Force two-norm initial, final = 0.0336167 2.19432e-07 Force max component initial, final = 0.0280408 1.11733e-07 Final line search alpha, max atom move = 0.5 5.58666e-08 Iterations, force evaluations = 398 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0631 | 2.0631 | 2.0631 | 0.0 | 85.86 Neigh | 0.024766 | 0.024766 | 0.024766 | 0.0 | 1.03 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 5.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.03 Other | | 0.1814 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 73094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73094 -10.841291 -10.841291 2.5604705 -2.1683178 2.9636076 6.8861218 -10.841291 0 73100 -10.84131 -10.84131 0.63916949 -0.028596394 2.7833249 -0.83722009 -10.84131 0 73200 -10.841318 -10.841318 -0.33569682 -0.65297753 -0.19870139 -0.15541155 -10.841318 0 73300 -10.841319 -10.841319 0.0060560445 0.0086007075 -0.054965943 0.064533369 -10.841319 0 73400 -10.841319 -10.841319 -0.0042086062 0.0085972373 -0.007047227 -0.014175829 -10.841319 0 73500 -10.841319 -10.841319 -0.0034246757 -0.049251727 -0.0024501005 0.041427801 -10.841319 0 73600 -10.841319 -10.841319 -7.5276777e-05 -2.2083273e-05 -2.5687778e-05 -0.00017805928 -10.841319 0 73689 -10.841319 -10.841319 -2.097503e-05 0.0001085048 -1.5874945e-05 -0.00015555495 -10.841319 0 Loop time of 3.57798 on 1 procs for 595 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 = -10.8412912056 -10.8413187555 -10.8413187555 Force two-norm initial, final = 0.0209455 5.02472e-07 Force max component initial, final = 0.0180831 4.08486e-07 Final line search alpha, max atom move = 1 4.08486e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.019 | 3.019 | 3.019 | 0.0 | 84.38 Neigh | 0.0032761 | 0.0032761 | 0.0032761 | 0.0 | 0.09 Comm | 0.17216 | 0.17216 | 0.17216 | 0.0 | 4.81 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.03 Other | | 0.3822 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 73689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73689 -10.840856 -10.840856 1.0194787 -0.56359966 1.1361535 2.4858823 -10.840856 0 73700 -10.84086 -10.84086 -0.15508513 -0.10557871 -0.14510569 -0.214571 -10.84086 0 73800 -10.840861 -10.840861 0.012662567 0.052422541 0.065999041 -0.08043388 -10.840861 0 73900 -10.840861 -10.840861 0.041931258 0.023047891 0.053501626 0.049244256 -10.840861 0 74000 -10.840861 -10.840861 -0.0058980321 -0.00065446938 -0.035538619 0.018498992 -10.840861 0 74100 -10.840861 -10.840861 -0.0057385072 -0.0092534544 -0.006784449 -0.0011776181 -10.840861 0 74200 -10.840861 -10.840861 -0.0010499203 0.0004698689 -0.00015670992 -0.0034629199 -10.840861 0 74300 -10.840861 -10.840861 -0.00038197107 -0.00059973379 -0.00096795396 0.00042177453 -10.840861 0 74400 -10.840861 -10.840861 -0.0025032623 -0.002085694 -0.002823588 -0.0026005049 -10.840861 0 74500 -10.840861 -10.840861 -0.00050344645 -0.0016173022 -0.00030049492 0.00040745779 -10.840861 0 74600 -10.840861 -10.840861 -5.8120243e-05 0.00010923395 -8.9186584e-05 -0.0001944081 -10.840861 0 74700 -10.840861 -10.840861 6.1741436e-05 7.2840409e-05 6.3914144e-05 4.8469754e-05 -10.840861 0 74746 -10.840861 -10.840861 -3.523442e-10 3.3312579e-07 -1.988107e-07 -1.3537212e-07 -10.840861 0 Loop time of 6.32166 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8408559287 -10.8408607335 -10.8408607335 Force two-norm initial, final = 0.00755505 2.45965e-08 Force max component initial, final = 0.0065286 4.85225e-09 Final line search alpha, max atom move = 0.5 2.42612e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5315 | 5.5315 | 5.5315 | 0.0 | 87.50 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.02 Comm | 0.053443 | 0.053443 | 0.053443 | 0.0 | 0.85 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.03 Other | | 0.7332 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74746 -10.841391 -10.841391 -0.81149576 0.26901089 -0.70874692 -1.9947512 -10.841391 0 74800 -10.841394 -10.841394 -0.013410525 -0.013424463 -0.017465715 -0.009341395 -10.841394 0 74900 -10.841394 -10.841394 -0.0014308826 0.00023365264 -0.0026532331 -0.0018730675 -10.841394 0 75000 -10.841394 -10.841394 -0.0028024756 -0.00086195467 -0.0039769039 -0.0035685682 -10.841394 0 75100 -10.841394 -10.841394 0.00010131378 0.00053380268 -0.00035435347 0.00012449212 -10.841394 0 75200 -10.841394 -10.841394 0.00025800227 0.00046987688 4.2794026e-05 0.00026133591 -10.841394 0 75300 -10.841394 -10.841394 9.4920703e-05 0.00022817011 -6.1247218e-05 0.00011783922 -10.841394 0 75318 -10.841394 -10.841394 0.0003232183 0.0005832819 1.4058029e-05 0.00037231499 -10.841394 0 Loop time of 3.42317 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8413910834 -10.8413937338 -10.8413937338 Force two-norm initial, final = 0.00575214 1.83926e-06 Force max component initial, final = 0.00523895 1.53186e-06 Final line search alpha, max atom move = 1 1.53186e-06 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9447 | 2.9447 | 2.9447 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097556 | 0.097556 | 0.097556 | 0.0 | 2.85 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.03 Other | | 0.3795 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75318 -10.842862 -10.842862 -2.2316633 1.7418691 -2.4736667 -5.9631923 -10.842862 0 75400 -10.842881 -10.842881 0.0096964999 0.0015783286 0.19260735 -0.16509618 -10.842881 0 75500 -10.842882 -10.842882 -0.055762848 -0.051733604 -0.039536762 -0.076018178 -10.842882 0 75600 -10.842882 -10.842882 0.0055946476 -0.0059090026 0.0047483381 0.017944607 -10.842882 0 75700 -10.842882 -10.842882 0.00074302728 -0.0015426209 0.0027142107 0.001057492 -10.842882 0 75800 -10.842882 -10.842882 0.00067362901 -0.0013599141 -0.002820072 0.0062008732 -10.842882 0 75900 -10.842882 -10.842882 -9.8353532e-06 1.802833e-06 -2.052576e-05 -1.0783132e-05 -10.842882 0 75943 -10.842882 -10.842882 1.0228442e-07 -5.7559202e-08 -3.9081553e-07 7.55228e-07 -10.842882 0 Loop time of 3.77061 on 1 procs for 625 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 = -10.8428617609 -10.8428821974 -10.8428821974 Force two-norm initial, final = 0.0179355 3.57916e-09 Force max component initial, final = 0.0156611 1.98347e-09 Final line search alpha, max atom move = 1 1.98347e-09 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1423 | 3.1423 | 3.1423 | 0.0 | 83.34 Neigh | 0.023565 | 0.023565 | 0.023565 | 0.0 | 0.62 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 3.29 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.03 Other | | 0.4792 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 75943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75943 -10.845198 -10.845198 -3.2162057 3.8989505 -4.1499211 -9.3976466 -10.845198 0 76000 -10.845249 -10.845249 -0.052352587 0.039303303 0.063082057 -0.25944312 -10.845249 0 76100 -10.84525 -10.84525 0.0065326613 -0.028368626 0.1108327 -0.062866089 -10.84525 0 76200 -10.84525 -10.84525 0.013157411 0.026511878 0.018743437 -0.0057830814 -10.84525 0 76300 -10.84525 -10.84525 -0.005664114 -0.0057405689 -0.0056533509 -0.0055984221 -10.84525 0 76400 -10.84525 -10.84525 -5.2895569e-05 -0.00018662081 3.4793945e-05 -6.8598468e-06 -10.84525 0 76500 -10.84525 -10.84525 -8.444988e-05 2.9539107e-05 -0.00019692729 -8.5961452e-05 -10.84525 0 76594 -10.84525 -10.84525 2.6088568e-07 -6.183046e-06 -9.0124957e-08 7.055828e-06 -10.84525 0 Loop time of 3.90909 on 1 procs for 651 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 = -10.8451979506 -10.8452498103 -10.8452498103 Force two-norm initial, final = 0.029433 2.85778e-08 Force max component initial, final = 0.024679 1.85297e-08 Final line search alpha, max atom move = 1 1.85297e-08 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.424 | 3.424 | 3.424 | 0.0 | 87.59 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 0.60 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 2.68 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.03 Other | | 0.3554 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 76594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76594 -10.848269 -10.848269 -3.9428984 6.1812019 -5.7784305 -12.231467 -10.848269 0 76600 -10.848331 -10.848331 -2.3719018 -1.2243228 -4.4938068 -1.3975758 -10.848331 0 76700 -10.848356 -10.848356 0.3059865 0.19745491 -0.1597246 0.88022919 -10.848356 0 76800 -10.848358 -10.848358 0.13723741 0.1293415 0.15579529 0.12657542 -10.848358 0 76900 -10.848358 -10.848358 0.067163691 0.15631898 0.13907443 -0.093902344 -10.848358 0 77000 -10.848358 -10.848358 -0.037061482 -4.106041e-05 -0.078874064 -0.03226932 -10.848358 0 77100 -10.848358 -10.848358 -0.0053316895 -0.0063026635 0.0054563708 -0.015148776 -10.848358 0 77200 -10.848358 -10.848358 0.0024066417 -0.0077094569 0.0061066712 0.0088227109 -10.848358 0 77300 -10.848358 -10.848358 0.00037328305 -0.00036900736 0.0019459115 -0.00045705504 -10.848358 0 77400 -10.848358 -10.848358 -4.0242968e-05 0.00041359661 -0.00010131773 -0.00043300778 -10.848358 0 77436 -10.848358 -10.848358 1.4414327e-05 -1.2938003e-05 1.1815984e-05 4.4365001e-05 -10.848358 0 Loop time of 5.0895 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8482692802 -10.8483584217 -10.8483584217 Force two-norm initial, final = 0.0397762 2.12006e-07 Force max component initial, final = 0.032117 1.16498e-07 Final line search alpha, max atom move = 1 1.16498e-07 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5225 | 4.5225 | 4.5225 | 0.0 | 88.86 Neigh | 0.0043249 | 0.0043249 | 0.0043249 | 0.0 | 0.08 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 2.51 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.03 Other | | 0.4331 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 77436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77436 -10.85185 -10.85185 -4.4521013 8.2268921 -7.3600165 -14.223179 -10.85185 0 77500 -10.851969 -10.851969 -0.014637919 0.010439012 -0.0025444349 -0.051808335 -10.851969 0 77600 -10.851971 -10.851971 -0.00029629852 0.0062769443 -0.0043234731 -0.0028423668 -10.851971 0 77700 -10.851971 -10.851971 0.0055584809 0.0074074053 0.012242102 -0.0029740642 -10.851971 0 77800 -10.851971 -10.851971 -2.7901317e-05 0.00010023831 -0.00010085245 -8.3089817e-05 -10.851971 0 77900 -10.851971 -10.851971 -3.1040004e-06 2.8297505e-06 1.5228048e-06 -1.3664557e-05 -10.851971 0 78000 -10.851971 -10.851971 -4.1953307e-07 -5.5994918e-07 -2.6042396e-07 -4.3822607e-07 -10.851971 0 78100 -10.851971 -10.851971 -6.5652234e-09 -3.1881547e-09 -2.1948178e-08 5.4406623e-09 -10.851971 0 78115 -10.851971 -10.851971 2.3514391e-08 7.9120341e-09 3.8243139e-08 2.4387999e-08 -10.851971 0 Loop time of 4.10801 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8518501268 -10.8519710088 -10.8519710088 Force two-norm initial, final = 0.0480599 1.21046e-10 Force max component initial, final = 0.0373413 1.00397e-10 Final line search alpha, max atom move = 1 1.00397e-10 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.493 | 3.493 | 3.493 | 0.0 | 85.03 Neigh | 0.0054491 | 0.0054491 | 0.0054491 | 0.0 | 0.13 Comm | 0.061443 | 0.061443 | 0.061443 | 0.0 | 1.50 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.03 Other | | 0.5465 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 78115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78115 -10.855565 -10.855565 -4.6180965 9.7071156 -8.8335079 -14.727897 -10.855565 0 78200 -10.855692 -10.855692 1.0937821 0.99921253 0.40113663 1.8809971 -10.855692 0 78300 -10.855694 -10.855694 0.12412195 0.14334553 0.061149586 0.16787074 -10.855694 0 78400 -10.855694 -10.855694 0.096677615 -0.031674679 0.027867709 0.29383982 -10.855694 0 78500 -10.855694 -10.855694 -0.03161754 -0.039918309 -0.072841484 0.017907174 -10.855694 0 78600 -10.855694 -10.855694 0.022659335 0.015960914 0.029686515 0.022330575 -10.855694 0 78700 -10.855694 -10.855694 -0.0052533127 -0.0097272968 0.00068508548 -0.0067177267 -10.855694 0 78800 -10.855694 -10.855694 0.00016747083 -6.6989761e-05 0.00028780423 0.00028159803 -10.855694 0 78826 -10.855694 -10.855694 -4.6956297e-07 4.2130801e-06 -6.5871291e-08 -5.5558977e-06 -10.855694 0 Loop time of 4.31112 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8555645388 -10.8556944502 -10.8556944502 Force two-norm initial, final = 0.0525424 4.90335e-08 Force max component initial, final = 0.0386601 1.45852e-08 Final line search alpha, max atom move = 0.5 7.29259e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7093 | 3.7093 | 3.7093 | 0.0 | 86.04 Neigh | 0.045194 | 0.045194 | 0.045194 | 0.0 | 1.05 Comm | 0.098864 | 0.098864 | 0.098864 | 0.0 | 2.29 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.03 Other | | 0.4561 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 78826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78826 -10.85882 -10.85882 -4.1802268 10.339689 -10.054723 -12.825646 -10.85882 0 78900 -10.85892 -10.85892 0.055688673 -0.089552898 -0.098490764 0.35510968 -10.85892 0 79000 -10.858921 -10.858921 0.021233145 -0.01350843 0.036842686 0.040365178 -10.858921 0 79100 -10.858921 -10.858921 0.001649638 0.0017799234 0.0027638941 0.00040509662 -10.858921 0 79200 -10.858921 -10.858921 -8.0953823e-05 -8.6923864e-07 9.8354119e-05 -0.00034034635 -10.858921 0 79300 -10.858921 -10.858921 -0.00014243921 -7.9221583e-05 0.00023871322 -0.00058680926 -10.858921 0 79400 -10.858921 -10.858921 -1.3817884e-07 -1.1873795e-08 -4.0397771e-08 -3.6226496e-07 -10.858921 0 79431 -10.858921 -10.858921 4.4933614e-07 6.1021693e-07 7.9094589e-07 -5.3154391e-08 -10.858921 0 Loop time of 3.65078 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 = -10.8588196482 -10.8589209635 -10.8589209635 Force two-norm initial, final = 0.0512448 2.90557e-09 Force max component initial, final = 0.0336611 2.07596e-09 Final line search alpha, max atom move = 1 2.07596e-09 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1213 | 3.1213 | 3.1213 | 0.0 | 85.50 Neigh | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 0.15 Comm | 0.13582 | 0.13582 | 0.13582 | 0.0 | 3.72 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.03 Other | | 0.3868 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 79431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79431 -10.860812 -10.860812 -2.6127102 10.704727 -10.775431 -7.7674265 -10.860812 0 79500 -10.860855 -10.860855 0.050562419 -0.073659227 0.23736851 -0.012022026 -10.860855 0 79600 -10.860856 -10.860856 0.050448371 -0.041060332 0.1245798 0.067825642 -10.860856 0 79700 -10.860856 -10.860856 0.024281668 -0.067582574 0.076805157 0.063622422 -10.860856 0 79800 -10.860856 -10.860856 0.018272267 0.091197063 -0.0013274089 -0.035052852 -10.860856 0 79900 -10.860856 -10.860856 0.020445761 0.017521392 0.01641103 0.02740486 -10.860856 0 80000 -10.860856 -10.860856 -0.0021754752 0.00099412051 -0.0057735594 -0.0017469866 -10.860856 0 80100 -10.860856 -10.860856 -3.522305e-05 0.00038262134 -0.00028386421 -0.00020442628 -10.860856 0 80135 -10.860856 -10.860856 1.9111103e-05 7.2874949e-05 -2.7033182e-05 1.1491541e-05 -10.860856 0 Loop time of 4.23941 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8608121269 -10.8608563111 -10.8608563111 Force two-norm initial, final = 0.045029 2.78962e-07 Force max component initial, final = 0.0282762 1.91162e-07 Final line search alpha, max atom move = 0.5 9.55809e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4686 | 3.4686 | 3.4686 | 0.0 | 81.82 Neigh | 0.023597 | 0.023597 | 0.023597 | 0.0 | 0.56 Comm | 0.20472 | 0.20472 | 0.20472 | 0.0 | 4.83 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.5408 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 80135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80135 -10.860694 -10.860694 0.24050815 10.894314 -10.794945 0.62215532 -10.860694 0 80200 -10.860707 -10.860707 -0.031289038 -0.0082587113 -0.090854386 0.0052459834 -10.860707 0 80300 -10.860707 -10.860707 0.0038249758 0.061234173 -0.060938881 0.011179635 -10.860707 0 80400 -10.860707 -10.860707 0.00037400636 0.0029882891 0.0026550992 -0.0045213693 -10.860707 0 80500 -10.860707 -10.860707 0.00072917705 0.00072743832 0.00073776548 0.00072232735 -10.860707 0 80600 -10.860707 -10.860707 -0.00074776539 -0.0011865695 -0.00011435857 -0.0009423681 -10.860707 0 80700 -10.860707 -10.860707 -8.8935608e-05 -1.8589496e-05 -0.00014850276 -9.9714562e-05 -10.860707 0 80800 -10.860707 -10.860707 -0.00012166615 -0.00012086174 -0.00012456816 -0.00011956856 -10.860707 0 80841 -10.860707 -10.860707 1.0580035e-08 -2.2450996e-07 2.0635973e-07 4.9890337e-08 -10.860707 0 Loop time of 4.22541 on 1 procs for 706 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8606944012 -10.8607067014 -10.8607067014 Force two-norm initial, final = 0.0403137 2.2008e-08 Force max component initial, final = 0.0285856 4.94062e-09 Final line search alpha, max atom move = 0.5 2.47031e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6293 | 3.6293 | 3.6293 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 3.39 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.03 Other | | 0.4514 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80841 -10.857851 -10.857851 3.8622622 10.109378 -10.159497 11.636906 -10.857851 0 80900 -10.857935 -10.857935 -0.53373639 -0.76564133 -0.25485515 -0.58071269 -10.857935 0 81000 -10.857936 -10.857936 -0.12082121 -0.13678324 -0.077791419 -0.14788898 -10.857936 0 81100 -10.857936 -10.857936 -0.0031985848 -0.00063149156 0.00038896184 -0.0093532247 -10.857936 0 81200 -10.857936 -10.857936 -0.002010857 -0.0020995193 -0.0033819418 -0.00055111004 -10.857936 0 81300 -10.857936 -10.857936 0.00018000003 7.2823496e-05 0.00017548432 0.00029169228 -10.857936 0 81400 -10.857936 -10.857936 -3.8075812e-07 2.4097049e-06 2.2318859e-06 -5.7838651e-06 -10.857936 0 81500 -10.857936 -10.857936 -4.0266542e-07 -4.4131793e-07 -8.1349619e-07 4.6817861e-08 -10.857936 0 81533 -10.857936 -10.857936 2.5655599e-08 2.632813e-08 1.8003993e-08 3.2634675e-08 -10.857936 0 Loop time of 4.19972 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8578511514 -10.8579363685 -10.8579363685 Force two-norm initial, final = 0.0489992 1.52572e-10 Force max component initial, final = 0.0305343 8.56255e-11 Final line search alpha, max atom move = 1 8.56255e-11 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5968 | 3.5968 | 3.5968 | 0.0 | 85.64 Neigh | 0.024674 | 0.024674 | 0.024674 | 0.0 | 0.59 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 3.12 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.03 Other | | 0.4457 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 81533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81533 -10.852204 -10.852204 7.7147084 8.3342154 -8.8459389 23.655849 -10.852204 0 81600 -10.852501 -10.852501 -0.11309073 0.4796317 0.32988914 -1.148793 -10.852501 0 81700 -10.852505 -10.852505 -0.015850575 -0.15631885 0.08349963 0.025267492 -10.852505 0 81800 -10.852505 -10.852505 0.025404727 0.053136814 0.0049224671 0.018154898 -10.852505 0 81900 -10.852505 -10.852505 -0.0011662022 0.00098681386 -0.0041480671 -0.00033735325 -10.852505 0 82000 -10.852505 -10.852505 -4.9279336e-05 -0.00045497491 0.0002047232 0.00010241371 -10.852505 0 82037 -10.852505 -10.852505 -0.0001068014 -6.6783752e-05 -7.7335371e-05 -0.00017628508 -10.852505 0 Loop time of 3.07991 on 1 procs for 504 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 = -10.8522043821 -10.8525053227 -10.8525053227 Force two-norm initial, final = 0.0712797 5.76098e-07 Force max component initial, final = 0.0620789 4.62562e-07 Final line search alpha, max atom move = 1 4.62562e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6184 | 2.6184 | 2.6184 | 0.0 | 85.02 Neigh | 0.04952 | 0.04952 | 0.04952 | 0.0 | 1.61 Comm | 0.14895 | 0.14895 | 0.14895 | 0.0 | 4.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.2619 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 82037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82037 -10.844297 -10.844297 11.036381 5.8298385 -7.059724 34.33903 -10.844297 0 82100 -10.844885 -10.844885 -0.13268575 -0.28194127 -0.083008199 -0.03310779 -10.844885 0 82200 -10.844894 -10.844894 -0.25322092 -0.37873036 -0.18161202 -0.19932036 -10.844894 0 82300 -10.844894 -10.844894 0.14238123 0.18360334 0.10577989 0.13776047 -10.844894 0 82400 -10.844894 -10.844894 0.098460197 0.022488654 -0.0019620665 0.274854 -10.844894 0 82500 -10.844894 -10.844894 0.022340322 0.060356573 0.065339859 -0.058675467 -10.844894 0 82600 -10.844894 -10.844894 -0.0063400905 -0.0069088595 -0.0068455815 -0.0052658305 -10.844894 0 82700 -10.844894 -10.844894 0.00080210222 6.3828326e-05 -7.8504653e-05 0.002420983 -10.844894 0 82800 -10.844894 -10.844894 -0.00021057246 -0.00046494401 -2.6875475e-07 -0.00016650461 -10.844894 0 82838 -10.844894 -10.844894 -1.0421777e-05 6.2406491e-06 -1.943033e-05 -1.807565e-05 -10.844894 0 Loop time of 4.90702 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 = -10.8442968066 -10.8448943667 -10.8448943667 Force two-norm initial, final = 0.095577 1.12636e-07 Force max component initial, final = 0.0901371 5.10283e-08 Final line search alpha, max atom move = 1 5.10283e-08 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1205 | 4.1205 | 4.1205 | 0.0 | 83.97 Neigh | 0.09447 | 0.09447 | 0.09447 | 0.0 | 1.93 Comm | 0.26154 | 0.26154 | 0.26154 | 0.0 | 5.33 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.03 Other | | 0.4286 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 82838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82838 -10.835037 -10.835037 13.232943 3.0194968 -5.2914951 41.970828 -10.835037 0 82900 -10.835881 -10.835881 0.75406436 0.31823464 0.77149799 1.1724604 -10.835881 0 83000 -10.835895 -10.835895 0.022285469 0.080129064 0.024606879 -0.037879535 -10.835895 0 83100 -10.835895 -10.835895 -0.0017765912 -0.0017317138 -0.0014318152 -0.0021662447 -10.835895 0 83200 -10.835895 -10.835895 2.3988646e-08 0.00012276108 -0.00011180583 -1.0883289e-05 -10.835895 0 83300 -10.835895 -10.835895 4.4818432e-05 0.00010959626 0.0001262126 -0.00010135357 -10.835895 0 83335 -10.835895 -10.835895 1.604599e-05 -5.0971168e-05 -1.2818887e-05 0.00011192802 -10.835895 0 Loop time of 3.04542 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 = -10.8350366104 -10.8358946916 -10.8358946916 Force two-norm initial, final = 0.114176 3.96693e-07 Force max component initial, final = 0.110211 2.93868e-07 Final line search alpha, max atom move = 1 2.93868e-07 Iterations, force evaluations = 497 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5256 | 2.5256 | 2.5256 | 0.0 | 82.93 Neigh | 0.087794 | 0.087794 | 0.087794 | 0.0 | 2.88 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 4.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.70 Other | | 0.2821 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83335 -10.825342 -10.825342 14.407264 0.63059189 -3.7137621 46.304962 -10.825342 0 83400 -10.826326 -10.826326 0.31125062 0.26694877 0.35714679 0.3096563 -10.826326 0 83500 -10.826349 -10.826349 0.27747621 0.080625926 0.62624954 0.12555315 -10.826349 0 83600 -10.82635 -10.82635 -0.058770734 0.051446458 -0.14074013 -0.087018531 -10.82635 0 83700 -10.82635 -10.82635 -0.065964903 -0.024096795 -0.094474414 -0.0793235 -10.82635 0 83800 -10.82635 -10.82635 0.0033505576 0.0028917254 0.00078127687 0.0063786706 -10.82635 0 83900 -10.82635 -10.82635 2.9609505e-05 5.4414256e-05 8.0207237e-05 -4.5792978e-05 -10.82635 0 84000 -10.82635 -10.82635 2.6478859e-05 4.1383625e-05 -1.1056299e-05 4.9109252e-05 -10.82635 0 84041 -10.82635 -10.82635 -1.1884637e-09 -1.411286e-08 -2.2363914e-08 3.2911383e-08 -10.82635 0 Loop time of 4.32941 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8253415982 -10.8263500951 -10.8263500951 Force two-norm initial, final = 0.125063 4.85302e-09 Force max component initial, final = 0.121648 1.1615e-09 Final line search alpha, max atom move = 0.5 5.80749e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7398 | 3.7398 | 3.7398 | 0.0 | 86.38 Neigh | 0.053788 | 0.053788 | 0.053788 | 0.0 | 1.24 Comm | 0.066839 | 0.066839 | 0.066839 | 0.0 | 1.54 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4673 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 84041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84041 -10.815944 -10.815944 14.730409 -0.9752254 -2.414625 47.581076 -10.815944 0 84100 -10.816964 -10.816964 -0.040685262 1.9527185 -1.4359939 -0.63878037 -10.816964 0 84200 -10.816978 -10.816978 0.090205363 0.21442449 0.15155159 -0.095359994 -10.816978 0 84300 -10.816978 -10.816978 0.01017881 0.029491361 -0.0014769916 0.0025220603 -10.816978 0 84400 -10.816978 -10.816978 0.0013496307 -0.00076077778 -0.0024445621 0.007254232 -10.816978 0 84500 -10.816978 -10.816978 -0.00035822483 -0.0016512199 0.0029255453 -0.0023489999 -10.816978 0 84600 -10.816978 -10.816978 -2.9714865e-06 -8.9644537e-07 3.7829929e-06 -1.1801007e-05 -10.816978 0 84700 -10.816978 -10.816978 -2.0342534e-05 -4.1577591e-06 3.123846e-06 -5.999369e-05 -10.816978 0 84747 -10.816978 -10.816978 -1.4772134e-09 -1.056872e-07 8.881213e-08 1.2443425e-08 -10.816978 0 Loop time of 4.36035 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8159439582 -10.8169781017 -10.8169781017 Force two-norm initial, final = 0.12821 1.13623e-09 Force max component initial, final = 0.125067 2.77997e-10 Final line search alpha, max atom move = 0.5 1.38999e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5923 | 3.5923 | 3.5923 | 0.0 | 82.39 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 3.53 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 3.13 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.50 Other | | 0.4556 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84747 -10.807332 -10.807332 14.331342 -1.8400241 -1.4301219 46.264171 -10.807332 0 84800 -10.808251 -10.808251 0.74212508 1.9257076 1.7010671 -1.4003994 -10.808251 0 84900 -10.80829 -10.80829 0.012712019 0.010497604 0.007555746 0.020082707 -10.80829 0 85000 -10.80829 -10.80829 0.004512014 0.006055956 0.0085303369 -0.0010502508 -10.80829 0 85100 -10.80829 -10.80829 5.875577e-05 0.0041136349 -0.0029835519 -0.00095381576 -10.80829 0 85176 -10.80829 -10.80829 1.8395117e-05 0.00010490586 0.00021035767 -0.00026007818 -10.80829 0 Loop time of 2.68952 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8073322052 -10.808289773 -10.808289773 Force two-norm initial, final = 0.124557 1.05367e-06 Force max component initial, final = 0.121676 6.83973e-07 Final line search alpha, max atom move = 0.5 3.41987e-07 Iterations, force evaluations = 429 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 83.34 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 4.90 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 5.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.1684 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 85176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85176 -10.79976 -10.79976 13.210156 -2.3343886 -0.81816482 42.783022 -10.79976 0 85200 -10.800477 -10.800477 -0.048420246 0.82419994 2.8211747 -3.7906353 -10.800477 0 85300 -10.800569 -10.800569 0.16782701 0.394146 -0.045488767 0.1548238 -10.800569 0 85400 -10.80057 -10.80057 0.054309736 -0.0056005802 0.10021458 0.068315207 -10.80057 0 85500 -10.80057 -10.80057 0.050320153 0.1063557 0.0075526969 0.037052066 -10.80057 0 85600 -10.80057 -10.80057 -0.0047192831 -0.0021804793 -0.0020864634 -0.0098909066 -10.80057 0 85700 -10.80057 -10.80057 0.0011657001 0.0030107897 0.0024581394 -0.0019718288 -10.80057 0 85800 -10.80057 -10.80057 0.00020189534 0.00017468872 0.00017982816 0.00025116915 -10.80057 0 85882 -10.80057 -10.80057 -1.457153e-08 9.7720765e-09 -4.2918947e-08 -1.0567718e-08 -10.80057 0 Loop time of 4.37364 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7997599522 -10.8005703863 -10.8005703863 Force two-norm initial, final = 0.115183 6.86502e-09 Force max component initial, final = 0.112587 1.52441e-09 Final line search alpha, max atom move = 0.5 7.62205e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7571 | 3.7571 | 3.7571 | 0.0 | 85.90 Neigh | 0.056051 | 0.056051 | 0.056051 | 0.0 | 1.28 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 2.74 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.50 Other | | 0.4185 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 85882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85882 -10.793282 -10.793282 11.403751 -2.9573032 -0.46159202 37.630148 -10.793282 0 85900 -10.793834 -10.793834 -0.69070544 -0.59545928 -0.059970249 -1.4166868 -10.793834 0 86000 -10.793897 -10.793897 0.3799008 1.7417402 0.63174654 -1.2337843 -10.793897 0 86100 -10.793909 -10.793909 0.025110779 -0.45932661 0.60093583 -0.066276885 -10.793909 0 86200 -10.793911 -10.793911 0.13672303 0.13041633 -0.080450708 0.36020345 -10.793911 0 86300 -10.793912 -10.793912 -0.036043471 -0.0076074161 -0.047182507 -0.053340489 -10.793912 0 86400 -10.793912 -10.793912 0.0068416468 0.012882502 0.0060643899 0.0015780488 -10.793912 0 86500 -10.793912 -10.793912 -0.00079471273 -0.0010553922 0.0019998493 -0.0033285953 -10.793912 0 86568 -10.793912 -10.793912 0.00044379731 -0.00072389621 0.00098463737 0.0010706508 -10.793912 0 Loop time of 4.26473 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7932817413 -10.7939115727 -10.7939115727 Force two-norm initial, final = 0.101458 4.31339e-06 Force max component initial, final = 0.0990829 2.81906e-06 Final line search alpha, max atom move = 1 2.81906e-06 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5656 | 3.5656 | 3.5656 | 0.0 | 83.61 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 3.21 Comm | 0.14416 | 0.14416 | 0.14416 | 0.0 | 3.38 Output | 0.016615 | 0.016615 | 0.016615 | 0.0 | 0.39 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.03 Other | | 0.3999 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 86568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86568 -10.787839 -10.787839 9.3228126 -3.4845475 -0.18963981 31.642625 -10.787839 0 86600 -10.788246 -10.788246 0.60346362 0.20763908 1.4556728 0.147079 -10.788246 0 86700 -10.78829 -10.78829 -0.024884419 -0.13697896 -0.0038137955 0.066139501 -10.78829 0 86800 -10.788292 -10.788292 0.15889478 0.13159452 0.31158787 0.03350196 -10.788292 0 86900 -10.788293 -10.788293 0.024774263 0.067663635 -0.1163271 0.12298625 -10.788293 0 87000 -10.788293 -10.788293 0.0012388096 -0.010149809 0.020520879 -0.0066546415 -10.788293 0 87100 -10.788293 -10.788293 0.001450883 0.0022438238 -0.0035262685 0.0056350937 -10.788293 0 87200 -10.788293 -10.788293 0.00047362087 -0.0022933951 0.0026780912 0.0010361666 -10.788293 0 87300 -10.788293 -10.788293 0.00016497465 9.0901285e-05 0.00025893057 0.00014509209 -10.788293 0 87400 -10.788293 -10.788293 3.5985717e-05 -1.3785591e-05 9.7334969e-05 2.4407772e-05 -10.788293 0 87500 -10.788293 -10.788293 -3.577946e-08 -2.4773534e-07 1.6198626e-07 -2.1589306e-08 -10.788293 0 87593 -10.788293 -10.788293 -3.6587524e-09 -1.1080711e-08 4.662668e-09 -4.5582146e-09 -10.788293 0 Loop time of 6.24109 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 = -10.7878388872 -10.788293414 -10.788293414 Force two-norm initial, final = 0.085591 3.61602e-11 Force max component initial, final = 0.08336 2.9206e-11 Final line search alpha, max atom move = 1 2.9206e-11 Iterations, force evaluations = 1025 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2595 | 5.2595 | 5.2595 | 0.0 | 84.27 Neigh | 0.073412 | 0.073412 | 0.073412 | 0.0 | 1.18 Comm | 0.32688 | 0.32688 | 0.32688 | 0.0 | 5.24 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.29 Other | | 0.5626 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 87593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87593 -10.783363 -10.783363 7.6885584 -3.0942899 0.12850348 26.031462 -10.783363 0 87600 -10.783571 -10.783571 1.0829454 0.16235674 0.63871373 2.4477657 -10.783571 0 87700 -10.783675 -10.783675 -0.11280121 -0.37349235 -0.13278115 0.16786986 -10.783675 0 87800 -10.783677 -10.783677 -0.032934741 -0.088319272 0.024029681 -0.034514631 -10.783677 0 87900 -10.783677 -10.783677 0.020174671 -0.013481383 0.061456561 0.012548836 -10.783677 0 88000 -10.783677 -10.783677 0.00061589018 0.0091266847 0.0024177776 -0.0096967917 -10.783677 0 88100 -10.783677 -10.783677 0.015827624 0.00046708296 0.010113257 0.036902533 -10.783677 0 88200 -10.783677 -10.783677 -0.0012086936 -0.0011472812 -0.001297563 -0.0011812365 -10.783677 0 88300 -10.783677 -10.783677 0.00020945896 0.0002129305 0.00023461259 0.00018083378 -10.783677 0 88309 -10.783677 -10.783677 2.3021157e-06 2.4352165e-06 -3.6864033e-07 4.839771e-06 -10.783677 0 Loop time of 4.34359 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7833627129 -10.7836771885 -10.7836771885 Force two-norm initial, final = 0.0705028 1.89641e-07 Force max component initial, final = 0.0686078 4.09133e-08 Final line search alpha, max atom move = 0.5 2.04567e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8359 | 3.8359 | 3.8359 | 0.0 | 88.31 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 2.42 Comm | 0.087555 | 0.087555 | 0.087555 | 0.0 | 2.02 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.03 Other | | 0.3135 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 88309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88309 -10.779834 -10.779834 6.3730143 -2.1153143 0.42492313 20.809434 -10.779834 0 88400 -10.780037 -10.780037 -0.09623352 0.063363899 -0.28884103 -0.063223432 -10.780037 0 88500 -10.780039 -10.780039 -0.011126642 -0.0068869422 -0.00010467541 -0.026388307 -10.780039 0 88600 -10.780039 -10.780039 -0.0054431839 0.019944313 0.042566993 -0.078840858 -10.780039 0 88700 -10.780039 -10.780039 -0.00071404899 -0.004851093 0.00062407395 0.002084872 -10.780039 0 88720 -10.780039 -10.780039 -0.00086456226 -0.001097676 -0.00056401415 -0.00093199667 -10.780039 0 Loop time of 2.54089 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7798343726 -10.7800394959 -10.7800394959 Force two-norm initial, final = 0.0562756 4.19586e-06 Force max component initial, final = 0.0548652 2.89509e-06 Final line search alpha, max atom move = 1 2.89509e-06 Iterations, force evaluations = 411 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9835 | 1.9835 | 1.9835 | 0.0 | 78.06 Neigh | 0.092389 | 0.092389 | 0.092389 | 0.0 | 3.64 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 4.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.3465 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 88720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88720 -10.777234 -10.777234 5.0295781 -1.104343 0.59217627 15.600901 -10.777234 0 88800 -10.777352 -10.777352 0.12708401 -0.14027106 0.49317883 0.028344261 -10.777352 0 88900 -10.777353 -10.777353 0.030931534 0.024397405 0.07265074 -0.0042535424 -10.777353 0 89000 -10.777353 -10.777353 0.010495744 0.023390464 0.016636123 -0.0085393539 -10.777353 0 89100 -10.777353 -10.777353 -1.2013487e-06 0.0014480436 0.0020976578 -0.0035493054 -10.777353 0 89200 -10.777353 -10.777353 0.0012517931 0.00075075945 0.00049289187 0.002511728 -10.777353 0 89300 -10.777353 -10.777353 -0.0019002547 -0.0042581269 -0.0025406786 0.0010980415 -10.777353 0 89316 -10.777353 -10.777353 0.00069206756 0.00088433681 0.00011288259 0.0010789833 -10.777353 0 Loop time of 3.59312 on 1 procs for 596 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 = -10.7772341056 -10.7773529527 -10.7773529527 Force two-norm initial, final = 0.0421171 3.76972e-06 Force max component initial, final = 0.0411457 2.84578e-06 Final line search alpha, max atom move = 1 2.84578e-06 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0689 | 3.0689 | 3.0689 | 0.0 | 85.41 Neigh | 0.046728 | 0.046728 | 0.046728 | 0.0 | 1.30 Comm | 0.062095 | 0.062095 | 0.062095 | 0.0 | 1.73 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.03 Other | | 0.414 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 89316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89316 -10.775521 -10.775521 3.5070464 -0.42908276 0.5308349 10.419387 -10.775521 0 89400 -10.775575 -10.775575 0.085364751 0.028747121 0.10551916 0.12182797 -10.775575 0 89500 -10.775576 -10.775576 0.02316876 -0.026750299 0.042802146 0.053454434 -10.775576 0 89600 -10.775576 -10.775576 0.0017872516 0.0054385465 0.005086121 -0.0051629127 -10.775576 0 89700 -10.775576 -10.775576 -0.00020601781 -0.00022128403 -0.00023236173 -0.00016440767 -10.775576 0 89782 -10.775576 -10.775576 7.660197e-05 2.1514561e-06 -1.8483253e-05 0.00024613771 -10.775576 0 Loop time of 2.81488 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 = -10.7755210235 -10.7755762372 -10.7755762372 Force two-norm initial, final = 0.0281168 7.0833e-07 Force max component initial, final = 0.027487 6.49344e-07 Final line search alpha, max atom move = 1 6.49344e-07 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4723 | 2.4723 | 2.4723 | 0.0 | 87.83 Neigh | 0.005933 | 0.005933 | 0.005933 | 0.0 | 0.21 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 4.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.03 Other | | 0.2209 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89782 -10.774642 -10.774642 1.8642088 -0.12895789 0.32911383 5.3924703 -10.774642 0 89800 -10.774655 -10.774655 0.020986092 -0.72953438 -0.23116545 1.0236581 -10.774655 0 89900 -10.774658 -10.774658 -0.027668805 0.046285815 -0.053751421 -0.075540808 -10.774658 0 90000 -10.774658 -10.774658 -0.00032226863 -0.00030831629 -0.00042149862 -0.00023699098 -10.774658 0 90100 -10.774658 -10.774658 -0.00012823483 -0.00022061013 -8.9955942e-05 -7.4138414e-05 -10.774658 0 90200 -10.774658 -10.774658 -2.0129873e-07 -4.5038492e-06 -6.6375716e-07 4.5637102e-06 -10.774658 0 90240 -10.774658 -10.774658 -2.2318277e-05 -2.2189116e-05 -3.4839074e-05 -9.9266419e-06 -10.774658 0 Loop time of 2.78198 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7746418135 -10.7746577149 -10.7746577149 Force two-norm initial, final = 0.0145712 1.13564e-07 Force max component initial, final = 0.0142283 9.1932e-08 Final line search alpha, max atom move = 1 9.1932e-08 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3175 | 2.3175 | 2.3175 | 0.0 | 83.31 Neigh | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.81 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 4.11 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.021292 | 0.021292 | 0.021292 | 0.0 | 0.77 Other | | 0.3062 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 90240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90240 -10.774561 -10.774561 0.18918593 -0.16400976 0.19240285 0.53916471 -10.774561 0 90300 -10.774562 -10.774562 0.073237542 0.048950665 0.080235643 0.090526318 -10.774562 0 90400 -10.774562 -10.774562 -0.04116537 -0.069378206 -0.013411102 -0.040706801 -10.774562 0 90500 -10.774562 -10.774562 5.0870336e-05 0.00021678383 -0.00016970045 0.00010552763 -10.774562 0 90590 -10.774562 -10.774562 -7.9916757e-05 9.3733247e-05 5.0981365e-05 -0.00038446488 -10.774562 0 Loop time of 2.09378 on 1 procs for 350 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 = -10.7745605059 -10.7745615858 -10.7745615858 Force two-norm initial, final = 0.00175649 1.05583e-06 Force max component initial, final = 0.00142275 1.01453e-06 Final line search alpha, max atom move = 1 1.01453e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.884 | 1.884 | 1.884 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048943 | 0.048943 | 0.048943 | 0.0 | 2.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.1601 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90590 -10.775271 -10.775271 -1.4495721 -0.2689535 0.063157724 -4.1429205 -10.775271 0 90600 -10.775279 -10.775279 -0.19265762 -0.22920197 -0.15748928 -0.19128161 -10.775279 0 90700 -10.775281 -10.775281 0.18262922 0.22850646 0.12645234 0.19292885 -10.775281 0 90800 -10.775281 -10.775281 -0.021821504 -0.01897328 0.046481376 -0.092972608 -10.775281 0 90900 -10.775281 -10.775281 -0.018365873 -0.043028594 -0.010944283 -0.0011247414 -10.775281 0 91000 -10.775281 -10.775281 8.9329868e-07 -0.0001862921 -0.0002462516 0.0004352236 -10.775281 0 91006 -10.775281 -10.775281 -6.3803233e-07 8.7218773e-06 -9.2387863e-06 -1.397188e-06 -10.775281 0 Loop time of 2.46962 on 1 procs for 416 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7752712605 -10.7752812346 -10.7752812346 Force two-norm initial, final = 0.0112024 3.74995e-07 Force max component initial, final = 0.0109324 7.94012e-08 Final line search alpha, max atom move = 0.5 3.97006e-08 Iterations, force evaluations = 416 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 85.66 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.04 Comm | 0.071468 | 0.071468 | 0.071468 | 0.0 | 2.89 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.03 Other | | 0.2807 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91006 -10.776799 -10.776799 -2.9050258 0.035144405 -0.14822652 -8.6019954 -10.776799 0 91100 -10.77684 -10.77684 0.069982415 0.056524569 0.08681563 0.066607046 -10.77684 0 91200 -10.77684 -10.77684 0.007209236 0.024093003 -0.031071216 0.028605921 -10.77684 0 91300 -10.77684 -10.77684 -0.0016619099 0.019984914 0.012086701 -0.037057344 -10.77684 0 91383 -10.77684 -10.77684 -3.422002e-06 -5.5825193e-05 7.220614e-06 3.8338572e-05 -10.77684 0 Loop time of 2.24717 on 1 procs for 377 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 = -10.7767993404 -10.7768404505 -10.7768404505 Force two-norm initial, final = 0.023187 7.58147e-07 Force max component initial, final = 0.0226974 1.4728e-07 Final line search alpha, max atom move = 1 1.4728e-07 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 85.41 Neigh | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.05 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 4.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.021137 | 0.021137 | 0.021137 | 0.0 | 0.94 Other | | 0.1948 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91383 -10.779191 -10.779191 -4.1874528 0.67554323 -0.32548708 -12.912415 -10.779191 0 91400 -10.77927 -10.77927 -0.1471772 2.6383567 2.3470624 -5.4269507 -10.77927 0 91500 -10.779284 -10.779284 0.0057770598 0.058614654 -0.041202421 -8.1054152e-05 -10.779284 0 91600 -10.779284 -10.779284 -0.013573487 -0.015835648 -0.024872861 -1.1952048e-05 -10.779284 0 91700 -10.779284 -10.779284 0.0045976081 0.0019397072 0.010600747 0.0012523699 -10.779284 0 91800 -10.779284 -10.779284 0.00020251586 -1.4244985e-05 0.00034557407 0.00027621851 -10.779284 0 91839 -10.779284 -10.779284 -5.9681566e-05 -5.9858342e-05 -3.8560782e-05 -8.0625573e-05 -10.779284 0 Loop time of 2.75106 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 = -10.7791914073 -10.7792843194 -10.7792843194 Force two-norm initial, final = 0.0348509 4.65662e-07 Force max component initial, final = 0.0340656 2.12702e-07 Final line search alpha, max atom move = 1 2.12702e-07 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3397 | 2.3397 | 2.3397 | 0.0 | 85.05 Neigh | 0.026751 | 0.026751 | 0.026751 | 0.0 | 0.97 Comm | 0.13472 | 0.13472 | 0.13472 | 0.0 | 4.90 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.03 Other | | 0.2488 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 91839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91839 -10.78249 -10.78249 -5.2132999 1.6889386 -0.26402129 -17.064817 -10.78249 0 91900 -10.782643 -10.782643 0.58803076 0.86555653 0.71875084 0.17978492 -10.782643 0 92000 -10.782651 -10.782651 -0.20601694 0.47505941 -0.34008055 -0.75302968 -10.782651 0 92100 -10.782653 -10.782653 0.21671523 0.52957193 0.0055923104 0.11498147 -10.782653 0 92200 -10.782654 -10.782654 0.13878097 0.17912881 0.36787325 -0.13065916 -10.782654 0 92300 -10.782654 -10.782654 -0.011892327 -0.022190983 0.0049284932 -0.01841449 -10.782654 0 92400 -10.782654 -10.782654 0.012053744 0.015658833 0.0031488346 0.017353566 -10.782654 0 92500 -10.782654 -10.782654 -0.012845323 -0.016655232 -0.0071242854 -0.014756453 -10.782654 0 92600 -10.782654 -10.782654 0.00040281671 0.00031976366 0.00059571998 0.00029296649 -10.782654 0 92700 -10.782654 -10.782654 1.4832267e-05 5.5261508e-05 2.121217e-05 -3.1976875e-05 -10.782654 0 92800 -10.782654 -10.782654 4.7200578e-06 -6.2222225e-06 2.3584975e-05 -3.2025791e-06 -10.782654 0 92900 -10.782654 -10.782654 4.0910378e-10 7.4217639e-08 1.7843261e-07 -2.5142294e-07 -10.782654 0 92916 -10.782654 -10.782654 -1.5888478e-09 -2.6920358e-08 2.0032557e-08 2.1212577e-09 -10.782654 0 Loop time of 6.43822 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7824901936 -10.7826537703 -10.7826537703 Force two-norm initial, final = 0.0461979 7.14682e-10 Force max component initial, final = 0.0450102 1.282e-10 Final line search alpha, max atom move = 0.5 6.41e-11 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4721 | 5.4721 | 5.4721 | 0.0 | 84.99 Neigh | 0.047211 | 0.047211 | 0.047211 | 0.0 | 0.73 Comm | 0.25866 | 0.25866 | 0.25866 | 0.0 | 4.02 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Modify | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.03 Other | | 0.6578 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92916 -10.786723 -10.786723 -6.1971727 2.6782419 -0.057410634 -21.212349 -10.786723 0 93000 -10.786972 -10.786972 -0.4140406 -0.8832135 0.018080566 -0.37698888 -10.786972 0 93100 -10.786977 -10.786977 0.21154112 0.32825225 0.042877495 0.26349362 -10.786977 0 93200 -10.786977 -10.786977 -0.015052157 -0.0068242882 0.099575804 -0.13790799 -10.786977 0 93300 -10.786978 -10.786978 -0.012423875 -0.12458485 -0.0049944827 0.09230771 -10.786978 0 93400 -10.786978 -10.786978 -0.016015172 -0.016657233 -0.017430267 -0.013958016 -10.786978 0 93500 -10.786978 -10.786978 -0.00021279933 0.00097999078 -4.6982934e-05 -0.0015714058 -10.786978 0 93563 -10.786978 -10.786978 -1.7493264e-05 -6.3404499e-06 -2.9030184e-06 -4.3236324e-05 -10.786978 0 Loop time of 3.93736 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 = -10.7867231316 -10.7869776082 -10.7869776082 Force two-norm initial, final = 0.0575714 1.6667e-07 Force max component initial, final = 0.0559336 1.14007e-07 Final line search alpha, max atom move = 1 1.14007e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3724 | 3.3724 | 3.3724 | 0.0 | 85.65 Neigh | 0.053592 | 0.053592 | 0.053592 | 0.0 | 1.36 Comm | 0.080821 | 0.080821 | 0.080821 | 0.0 | 2.05 Output | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.52 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.03 Other | | 0.4087 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93563 -10.79191 -10.79191 -7.343708 3.2282494 0.22412311 -25.483497 -10.79191 0 93600 -10.792221 -10.792221 -1.4909489 -2.3561132 -0.43350499 -1.6832284 -10.792221 0 93700 -10.792278 -10.792278 0.22789362 -0.18165866 0.53657473 0.32876479 -10.792278 0 93800 -10.792279 -10.792279 0.098389577 -0.014882774 0.087184116 0.22286739 -10.792279 0 93900 -10.792279 -10.792279 0.019795877 0.047697566 0.015606892 -0.0039168253 -10.792279 0 94000 -10.792279 -10.792279 0.0020753149 0.0024727729 0.0043146702 -0.00056149836 -10.792279 0 94100 -10.792279 -10.792279 0.00042723363 -0.00042050308 0.00068633894 0.001015865 -10.792279 0 94200 -10.792279 -10.792279 0.00013032523 0.00071598836 -0.00041159065 8.6577966e-05 -10.792279 0 94269 -10.792279 -10.792279 -4.0733051e-09 -2.8515354e-08 4.6120515e-08 -2.9825075e-08 -10.792279 0 Loop time of 4.24693 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7919099065 -10.7922791581 -10.7922791581 Force two-norm initial, final = 0.0691396 5.62456e-08 Force max component initial, final = 0.0671725 1.21185e-08 Final line search alpha, max atom move = 0.5 6.05927e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5224 | 3.5224 | 3.5224 | 0.0 | 82.94 Neigh | 0.029919 | 0.029919 | 0.029919 | 0.0 | 0.70 Comm | 0.23772 | 0.23772 | 0.23772 | 0.0 | 5.60 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.03 Other | | 0.4553 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 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 : 94269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94269 -10.798072 -10.798072 -8.8086791 2.9965892 0.47355497 -29.896181 -10.798072 0 94300 -10.79854 -10.79854 -0.57315212 -0.6915606 0.32240647 -1.3503022 -10.79854 0 94400 -10.798581 -10.798581 -0.023924 0.40128759 0.36502448 -0.83808407 -10.798581 0 94500 -10.798582 -10.798582 0.014840538 -0.020834939 0.12168455 -0.056328 -10.798582 0 94600 -10.798582 -10.798582 0.0079387468 0.01198777 -0.020937875 0.032766345 -10.798582 0 94700 -10.798582 -10.798582 -0.0053563064 0.0040131879 -0.0061816961 -0.013900411 -10.798582 0 94800 -10.798582 -10.798582 0.0020811742 -0.0004276592 0.0073203064 -0.00064912449 -10.798582 0 94900 -10.798582 -10.798582 -3.0447709e-05 -0.0010795404 0.00032703607 0.00066116115 -10.798582 0 94975 -10.798582 -10.798582 -2.5317546e-07 -1.2581123e-07 -2.6563776e-07 -3.6807739e-07 -10.798582 0 Loop time of 4.26955 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7980719231 -10.7985820429 -10.7985820429 Force two-norm initial, final = 0.0808464 5.23561e-08 Force max component initial, final = 0.0787717 1.51346e-08 Final line search alpha, max atom move = 0.5 7.56729e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7348 | 3.7348 | 3.7348 | 0.0 | 87.48 Neigh | 0.10948 | 0.10948 | 0.10948 | 0.0 | 2.56 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 0.60 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.03 Other | | 0.3979 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94975 -10.805233 -10.805233 -10.318887 2.3839054 0.67164415 -34.012211 -10.805233 0 95000 -10.805823 -10.805823 1.8115836 -2.7338904 5.7540981 2.414543 -10.805823 0 95100 -10.805889 -10.805889 -0.033130807 0.083978335 0.14351826 -0.32688902 -10.805889 0 95200 -10.805895 -10.805895 0.020576602 -0.11189832 0.14453972 0.029088404 -10.805895 0 95300 -10.805897 -10.805897 0.095560679 0.063930276 0.35318992 -0.13043816 -10.805897 0 95400 -10.805898 -10.805898 0.043117108 0.073828485 0.026356479 0.029166361 -10.805898 0 95500 -10.805898 -10.805898 0.036194618 0.037071854 0.039623115 0.031888886 -10.805898 0 95600 -10.805898 -10.805898 0.018745569 0.0059532924 0.022914437 0.027368978 -10.805898 0 95700 -10.805898 -10.805898 0.0059960545 -0.009087672 0.014540408 0.012535428 -10.805898 0 95800 -10.805898 -10.805898 0.00020396663 0.0012327167 -0.00057983457 -4.0982211e-05 -10.805898 0 95900 -10.805898 -10.805898 2.4413191e-06 -3.9225693e-05 4.1463891e-05 5.0857599e-06 -10.805898 0 96000 -10.805898 -10.805898 -1.9396524e-08 2.213822e-07 -2.8451473e-07 4.9429635e-09 -10.805898 0 96032 -10.805898 -10.805898 -1.7548914e-10 2.786099e-09 4.4195064e-09 -7.7320729e-09 -10.805898 0 Loop time of 6.37126 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8052331256 -10.8058978492 -10.8058978492 Force two-norm initial, final = 0.0917253 1.62515e-10 Force max component initial, final = 0.0895735 3.89033e-11 Final line search alpha, max atom move = 0.5 1.94517e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3534 | 5.3534 | 5.3534 | 0.0 | 84.02 Neigh | 0.071536 | 0.071536 | 0.071536 | 0.0 | 1.12 Comm | 0.23442 | 0.23442 | 0.23442 | 0.0 | 3.68 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Modify | 0.04288 | 0.04288 | 0.04288 | 0.0 | 0.67 Other | | 0.6686 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96032 -10.813375 -10.813375 -11.556438 1.7678592 0.96764126 -37.404814 -10.813375 0 96100 -10.81415 -10.81415 1.0813489 -0.47679675 2.7067355 1.014108 -10.81415 0 96200 -10.814185 -10.814185 -0.022179827 -0.053040201 0.071988474 -0.085487754 -10.814185 0 96300 -10.814186 -10.814186 0.0029457328 -0.017256129 -0.00050811163 0.026601439 -10.814186 0 96400 -10.814186 -10.814186 -0.0083922382 0.0030117094 -0.013455558 -0.014732866 -10.814186 0 96500 -10.814186 -10.814186 0.0024808828 -0.0016341883 0.0041191077 0.0049577292 -10.814186 0 96600 -10.814186 -10.814186 4.0799976e-05 4.99574e-05 9.9504086e-05 -2.7061558e-05 -10.814186 0 96700 -10.814186 -10.814186 -0.00011020715 -0.00031722146 0.00017460802 -0.000188008 -10.814186 0 96738 -10.814186 -10.814186 -1.2564809e-08 -5.5366859e-08 1.2011536e-08 5.6608947e-09 -10.814186 0 Loop time of 4.3374 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8133752327 -10.8141857555 -10.8141857555 Force two-norm initial, final = 0.100737 2.10872e-08 Force max component initial, final = 0.0984541 6.00284e-09 Final line search alpha, max atom move = 0.5 3.00142e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6322 | 3.6322 | 3.6322 | 0.0 | 83.74 Neigh | 0.098754 | 0.098754 | 0.098754 | 0.0 | 2.28 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 2.69 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.03 Other | | 0.4883 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 40 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 : 96738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96738 -10.822356 -10.822356 -12.334487 0.94268792 1.5743384 -39.520489 -10.822356 0 96800 -10.8232 -10.8232 0.29381389 2.7378519 -0.027898678 -1.8285115 -10.8232 0 96900 -10.823251 -10.823251 0.37587857 0.37338604 1.4891598 -0.73491017 -10.823251 0 97000 -10.82326 -10.82326 0.23113317 0.48093796 -0.29575987 0.50822141 -10.82326 0 97100 -10.823266 -10.823266 -0.3155818 -0.74004249 0.37547542 -0.58217835 -10.823266 0 97200 -10.823267 -10.823267 -0.0057139904 0.03363263 0.00019798373 -0.050972586 -10.823267 0 97300 -10.823267 -10.823267 0.0059039655 0.0073248112 0.016833217 -0.0064461318 -10.823267 0 97400 -10.823267 -10.823267 0.004017135 0.0035349094 0.0042322357 0.0042842599 -10.823267 0 97500 -10.823267 -10.823267 -0.00047740787 -0.0020200652 0.0014891259 -0.00090128427 -10.823267 0 97600 -10.823267 -10.823267 5.4538795e-05 -6.422041e-05 0.00014843308 7.9403715e-05 -10.823267 0 97700 -10.823267 -10.823267 -2.0920354e-05 -4.3618843e-05 3.6376761e-06 -2.2779896e-05 -10.823267 0 97800 -10.823267 -10.823267 2.103884e-07 3.7027331e-06 -9.0469408e-06 5.9753729e-06 -10.823267 0 97805 -10.823267 -10.823267 8.32793e-08 2.0522773e-07 5.2899677e-08 -8.2895106e-09 -10.823267 0 Loop time of 6.52562 on 1 procs for 1067 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8223557067 -10.8232671852 -10.8232671852 Force two-norm initial, final = 0.106394 1.74879e-08 Force max component initial, final = 0.103961 4.08118e-09 Final line search alpha, max atom move = 0.5 2.04059e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.644 | 5.644 | 5.644 | 0.0 | 86.49 Neigh | 0.22313 | 0.22313 | 0.22313 | 0.0 | 3.42 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 2.43 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Modify | 0.018406 | 0.018406 | 0.018406 | 0.0 | 0.28 Other | | 0.4814 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 97805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97805 -10.83181 -10.83181 -12.432913 -0.27170139 2.5858246 -39.612862 -10.83181 0 97900 -10.832703 -10.832703 0.71291621 1.1560031 0.45299577 0.52974979 -10.832703 0 98000 -10.832734 -10.832734 -0.093596285 -0.2854405 0.13566071 -0.13100907 -10.832734 0 98100 -10.832734 -10.832734 -0.074039575 -0.28488658 -0.023210908 0.08597876 -10.832734 0 98200 -10.832735 -10.832735 -0.083725518 -0.0772857 -0.10136057 -0.072530282 -10.832735 0 98300 -10.832735 -10.832735 0.034387949 0.019504655 0.034661724 0.048997468 -10.832735 0 98400 -10.832735 -10.832735 -0.017058583 -0.014490907 -0.022164397 -0.014520443 -10.832735 0 98500 -10.832735 -10.832735 0.025773621 0.025627194 0.016419248 0.035274421 -10.832735 0 98600 -10.832735 -10.832735 -9.4136862e-05 0.0004886585 -0.00013113506 -0.00063993402 -10.832735 0 98700 -10.832735 -10.832735 2.3107834e-06 1.2133172e-05 1.0350339e-05 -1.5551161e-05 -10.832735 0 98800 -10.832735 -10.832735 1.2965488e-05 1.3570178e-05 1.8918733e-05 6.4075548e-06 -10.832735 0 98900 -10.832735 -10.832735 -2.7931499e-08 -2.4572734e-08 -3.7156581e-08 -2.2065183e-08 -10.832735 0 98904 -10.832735 -10.832735 -5.5867372e-10 1.1141377e-08 -7.086893e-09 -5.7305055e-09 -10.832735 0 Loop time of 6.76096 on 1 procs for 1099 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 = -10.831809896 -10.8327346974 -10.8327346974 Force two-norm initial, final = 0.106781 3.93145e-11 Force max component initial, final = 0.104141 2.92696e-11 Final line search alpha, max atom move = 1 2.92696e-11 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6176 | 5.6176 | 5.6176 | 0.0 | 83.09 Neigh | 0.20604 | 0.20604 | 0.20604 | 0.0 | 3.05 Comm | 0.23779 | 0.23779 | 0.23779 | 0.0 | 3.52 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.03 Other | | 0.697 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 98904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98904 -10.841105 -10.841105 -11.74506 -2.0462188 3.9599222 -37.148884 -10.841105 0 99000 -10.841904 -10.841904 -0.20428425 0.18923982 -0.89658796 0.094495369 -10.841904 0 99100 -10.841924 -10.841924 -0.05369576 -0.14639475 -0.19216737 0.17747484 -10.841924 0 99200 -10.841925 -10.841925 0.044072224 -0.042424313 -0.18599471 0.36063569 -10.841925 0 99300 -10.841926 -10.841926 0.018243726 0.023158858 0.012291072 0.019281249 -10.841926 0 99400 -10.841926 -10.841926 -0.0027232103 -0.015134181 0.014723145 -0.0077585949 -10.841926 0 99500 -10.841926 -10.841926 -0.00066526961 -0.00064003702 -0.0013214169 -3.4354883e-05 -10.841926 0 99600 -10.841926 -10.841926 3.432297e-05 9.8185532e-05 -1.0318185e-05 1.5101562e-05 -10.841926 0 99610 -10.841926 -10.841926 1.6608766e-07 -2.0203397e-05 1.7952049e-05 2.7496108e-06 -10.841926 0 Loop time of 4.45503 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8411048664 -10.8419264229 -10.8419264229 Force two-norm initial, final = 0.100666 3.58424e-07 Force max component initial, final = 0.0976075 8.19392e-08 Final line search alpha, max atom move = 0.5 4.09696e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7364 | 3.7364 | 3.7364 | 0.0 | 83.87 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 4.48 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 3.76 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.03 Other | | 0.35 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 99610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99610 -10.849377 -10.849377 -10.121562 -4.3102366 5.6754188 -31.729868 -10.849377 0 99700 -10.849973 -10.849973 -3.7948157 -4.0402843 -0.41506064 -6.9291022 -10.849973 0 99800 -10.849981 -10.849981 0.067012718 -0.021936465 0.1489711 0.074003517 -10.849981 0 99900 -10.849982 -10.849982 0.057396379 0.07214063 0.073371943 0.026676563 -10.849982 0 100000 -10.849982 -10.849982 -0.0016366195 -0.0018825865 -0.00026306852 -0.0027642034 -10.849982 0 100100 -10.849982 -10.849982 -0.00012103843 0.00035314357 -4.6213043e-05 -0.00067004581 -10.849982 0 100200 -10.849982 -10.849982 7.1646017e-06 4.8825173e-05 5.4625772e-05 -8.195714e-05 -10.849982 0 100214 -10.849982 -10.849982 0.0001095752 7.6242271e-05 0.0001550942 9.7389128e-05 -10.849982 0 Loop time of 3.67175 on 1 procs for 604 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 = -10.8493768013 -10.8499817218 -10.8499817218 Force two-norm initial, final = 0.0874782 5.73936e-07 Force max component initial, final = 0.0833275 4.07096e-07 Final line search alpha, max atom move = 1 4.07096e-07 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0536 | 3.0536 | 3.0536 | 0.0 | 83.17 Neigh | 0.097232 | 0.097232 | 0.097232 | 0.0 | 2.65 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 2.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.59 Other | | 0.395 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 100214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100214 -10.855694 -10.855694 -7.5347634 -6.7665114 7.6208468 -23.458625 -10.855694 0 100300 -10.856013 -10.856013 0.51885844 -0.03708643 1.0550618 0.53859991 -10.856013 0 100400 -10.856021 -10.856021 0.28910235 0.089102179 0.65291759 0.12528728 -10.856021 0 100500 -10.856027 -10.856027 -0.22497902 0.31993535 -0.27204876 -0.72282365 -10.856027 0 100600 -10.856029 -10.856029 0.025181786 0.025559943 -0.0044824463 0.054467861 -10.856029 0 100700 -10.856029 -10.856029 0.0012751421 -0.0011649881 0.0030869096 0.0019035048 -10.856029 0 100755 -10.856029 -10.856029 -0.00016130134 -2.9074958e-05 -0.00041232432 -4.2504728e-05 -10.856029 0 Loop time of 3.28842 on 1 procs for 541 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 = -10.8556943169 -10.856029286 -10.856029286 Force two-norm initial, final = 0.0686542 1.32517e-06 Force max component initial, final = 0.0615815 1.0819e-06 Final line search alpha, max atom move = 1 1.0819e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6981 | 2.6981 | 2.6981 | 0.0 | 82.05 Neigh | 0.06659 | 0.06659 | 0.06659 | 0.0 | 2.02 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 3.58 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.65 Other | | 0.3842 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 100755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100755 -10.85936 -10.85936 -4.3280496 -9.0640108 9.3787339 -13.298872 -10.85936 0 100800 -10.859464 -10.859464 0.33141031 -0.17140696 0.74277191 0.42286599 -10.859464 0 100900 -10.859473 -10.859473 -0.06210429 -0.23954907 -0.55039779 0.60363399 -10.859473 0 101000 -10.859474 -10.859474 -0.0052813502 -0.040830001 0.054064613 -0.029078663 -10.859474 0 101100 -10.859474 -10.859474 -0.021358865 0.003446896 -0.06713315 -0.00039033975 -10.859474 0 101200 -10.859474 -10.859474 0.0065333108 0.0025254264 0.0029183487 0.014156157 -10.859474 0 101300 -10.859474 -10.859474 0.00011256234 0.00061513227 0.00081545801 -0.0010929033 -10.859474 0 101400 -10.859474 -10.859474 0.00038064877 -0.0013624344 0.00092884809 0.0015755326 -10.859474 0 101461 -10.859474 -10.859474 6.044504e-08 1.6854167e-06 -7.9437481e-06 6.4396666e-06 -10.859474 0 Loop time of 4.24055 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8593596119 -10.8594741788 -10.8594741788 Force two-norm initial, final = 0.0495984 5.09487e-07 Force max component initial, final = 0.0349014 1.2199e-07 Final line search alpha, max atom move = 0.5 6.09948e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7207 | 3.7207 | 3.7207 | 0.0 | 87.74 Neigh | 0.0042622 | 0.0042622 | 0.0042622 | 0.0 | 0.10 Comm | 0.21299 | 0.21299 | 0.21299 | 0.0 | 5.02 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.03 Other | | 0.301 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 101461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101461 -10.86021 -10.86021 -0.98761612 -10.699947 10.622046 -2.8849474 -10.86021 0 101500 -10.860226 -10.860226 0.075437213 -0.025976359 0.2838912 -0.031603201 -10.860226 0 101600 -10.860226 -10.860226 0.012789932 0.015468562 0.0023648145 0.020536421 -10.860226 0 101700 -10.860226 -10.860226 0.010710048 -0.021327602 0.024095739 0.029362008 -10.860226 0 101800 -10.860226 -10.860226 0.0016043966 0.0059920271 0.0011706125 -0.0023494499 -10.860226 0 101900 -10.860226 -10.860226 0.0022421797 0.0032365855 -0.0010781522 0.0045681059 -10.860226 0 102000 -10.860226 -10.860226 0.0003154786 0.00034026245 0.0003009111 0.00030526225 -10.860226 0 102063 -10.860226 -10.860226 -1.6917382e-08 -2.955114e-06 1.7078866e-06 1.1964752e-06 -10.860226 0 Loop time of 3.58887 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 = -10.8602096717 -10.860226379 -10.860226379 Force two-norm initial, final = 0.0403566 1.33146e-08 Force max component initial, final = 0.0280767 7.75598e-09 Final line search alpha, max atom move = 1 7.75598e-09 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0144 | 3.0144 | 3.0144 | 0.0 | 83.99 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 3.77 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.03 Other | | 0.4366 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 102063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102063 -10.858256 -10.858256 2.5877077 0.40356485 -0.39640121 7.7559595 -10.858256 0 102100 -10.858289 -10.858289 -0.95720132 -1.4806832 -0.99975594 -0.39116483 -10.858289 0 102200 -10.85829 -10.85829 -0.10071072 -0.097671276 -0.094649519 -0.10981136 -10.85829 0 102300 -10.85829 -10.85829 0.0029834926 -0.010344906 0.023080758 -0.0037853742 -10.85829 0 102400 -10.85829 -10.85829 0.0096492872 0.0040492424 0.011293688 0.013604932 -10.85829 0 102500 -10.85829 -10.85829 0.0027929683 0.024232572 -0.010590219 -0.0052634476 -10.85829 0 102600 -10.85829 -10.85829 0.0045988855 0.0087092618 -0.0039901407 0.0090775353 -10.85829 0 102700 -10.85829 -10.85829 -0.0021246272 -0.0010791977 -0.0039864225 -0.0013082614 -10.85829 0 102800 -10.85829 -10.85829 -0.00051234208 0.0015516987 -0.0015678638 -0.0015208611 -10.85829 0 102900 -10.85829 -10.85829 -2.3517924e-05 -0.00053096324 0.00012192774 0.00033848173 -10.85829 0 103000 -10.85829 -10.85829 5.6074528e-06 7.7206599e-05 -1.5588271e-05 -4.4795969e-05 -10.85829 0 103100 -10.85829 -10.85829 2.4578796e-05 -9.8541889e-05 6.9299654e-05 0.00010297862 -10.85829 0 103120 -10.85829 -10.85829 -3.9412524e-08 4.6154033e-08 -1.8216302e-07 1.7771412e-08 -10.85829 0 Loop time of 6.31992 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8582558583 -10.858289866 -10.858289866 Force two-norm initial, final = 0.0209672 9.93401e-08 Force max component initial, final = 0.020351 3.33557e-08 Final line search alpha, max atom move = 0.5 1.66778e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4444 | 5.4444 | 5.4444 | 0.0 | 86.15 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 0.31 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 2.72 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.03 Other | | 0.6814 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 103120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103120 -10.856336 -10.856336 2.5669314 -10.830517 10.698407 7.8329043 -10.856336 0 103200 -10.85638 -10.85638 -0.0057085931 0.02513261 -0.035492708 -0.0067656813 -10.85638 0 103300 -10.85638 -10.85638 0.016091163 0.0028099048 -0.074809362 0.12027295 -10.85638 0 103400 -10.85638 -10.85638 -0.043507823 -0.1242063 -0.038437681 0.032120517 -10.85638 0 103500 -10.85638 -10.85638 -0.0024052921 0.0044163154 -0.030945379 0.019313188 -10.85638 0 103600 -10.85638 -10.85638 4.0828756e-05 2.2332378e-05 -0.00040032413 0.00050047802 -10.85638 0 103700 -10.85638 -10.85638 2.9267601e-05 2.2605752e-05 3.2714032e-05 3.2483019e-05 -10.85638 0 103800 -10.85638 -10.85638 6.067766e-07 2.3375428e-06 1.1531323e-06 -1.6703452e-06 -10.85638 0 103826 -10.85638 -10.85638 7.9368853e-10 -2.4244183e-09 7.0912447e-09 -2.2857608e-09 -10.85638 0 Loop time of 4.22034 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8563363894 -10.8563802271 -10.8563802271 Force two-norm initial, final = 0.0452069 2.13619e-09 Force max component initial, final = 0.0284208 5.17676e-10 Final line search alpha, max atom move = 0.5 2.58838e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7005 | 3.7005 | 3.7005 | 0.0 | 87.68 Neigh | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.03 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 2.52 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.017689 | 0.017689 | 0.017689 | 0.0 | 0.42 Other | | 0.3944 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103826 -10.852975 -10.852975 4.3745429 -10.819014 10.332414 13.610229 -10.852975 0 103900 -10.853082 -10.853082 0.13167846 0.045221861 0.22258211 0.12723143 -10.853082 0 104000 -10.853082 -10.853082 -0.024652536 -0.0016592704 -0.052174008 -0.02012433 -10.853082 0 104100 -10.853083 -10.853083 -0.032368721 -0.076876242 -0.032913665 0.012683745 -10.853083 0 104200 -10.853083 -10.853083 -0.026538153 -0.030137656 -0.018652503 -0.030824299 -10.853083 0 104300 -10.853083 -10.853083 0.00077910116 0.00090073839 0.00071441821 0.00072214687 -10.853083 0 104400 -10.853083 -10.853083 -2.3414203e-05 -2.4833361e-05 -2.0302004e-05 -2.5107243e-05 -10.853083 0 104500 -10.853083 -10.853083 3.9906455e-06 3.8302118e-06 6.7679808e-06 1.373744e-06 -10.853083 0 104531 -10.853083 -10.853083 1.9565657e-08 3.3631376e-07 -1.6222438e-07 -1.1539241e-07 -10.853083 0 Loop time of 4.25351 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8529749657 -10.8530825323 -10.8530825323 Force two-norm initial, final = 0.0537376 1.28126e-09 Force max component initial, final = 0.0357181 8.82971e-10 Final line search alpha, max atom move = 0.5 4.41485e-10 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.74 | 3.74 | 3.74 | 0.0 | 87.93 Neigh | 0.022802 | 0.022802 | 0.022802 | 0.0 | 0.54 Comm | 0.20502 | 0.20502 | 0.20502 | 0.0 | 4.82 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.03 Other | | 0.2841 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 104531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104531 -10.849062 -10.849062 5.0203805 -10.380145 9.2887314 16.152555 -10.849062 0 104600 -10.849204 -10.849204 -0.0127677 -0.15573953 -0.057728222 0.17516465 -10.849204 0 104700 -10.849207 -10.849207 -0.049557338 -0.065751441 -0.071930825 -0.010989747 -10.849207 0 104800 -10.849207 -10.849207 -0.022829456 -0.012956157 -0.013568778 -0.041963433 -10.849207 0 104900 -10.849207 -10.849207 -0.0068475118 -0.011769738 -0.005976538 -0.0027962592 -10.849207 0 105000 -10.849207 -10.849207 0.012110902 0.037561495 0.013033865 -0.014262654 -10.849207 0 105087 -10.849207 -10.849207 -0.0003112651 -0.00041691174 -0.00014084538 -0.00037603818 -10.849207 0 Loop time of 3.37519 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 = -10.8490623799 -10.8492073122 -10.8492073122 Force two-norm initial, final = 0.0568489 1.57096e-06 Force max component initial, final = 0.0423962 1.09473e-06 Final line search alpha, max atom move = 1 1.09473e-06 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8938 | 2.8938 | 2.8938 | 0.0 | 85.74 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 0.73 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 3.61 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.03 Other | | 0.3334 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 105087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105087 -10.845284 -10.845284 4.9535926 -8.9928438 7.8167972 16.036824 -10.845284 0 105100 -10.845399 -10.845399 0.10791511 0.53814177 0.44257705 -0.65697349 -10.845399 0 105200 -10.845423 -10.845423 -0.20738323 -0.83871806 0.48860232 -0.27203394 -10.845423 0 105300 -10.845425 -10.845425 -0.0048377054 -0.1631498 0.0057803818 0.1428563 -10.845425 0 105400 -10.845425 -10.845425 0.076674654 0.11044386 0.013845163 0.10573494 -10.845425 0 105500 -10.845425 -10.845425 -0.010582213 -0.032267751 -0.021390607 0.021911717 -10.845425 0 105600 -10.845425 -10.845425 -0.015993415 -0.025376769 0.0019361385 -0.024539614 -10.845425 0 105700 -10.845425 -10.845425 -0.0012924234 0.00099712047 -0.00025867236 -0.0046157184 -10.845425 0 105800 -10.845425 -10.845425 0.0016659973 0.0031633008 0.00078585031 0.0010488406 -10.845425 0 105900 -10.845425 -10.845425 -0.0003496203 8.9467679e-06 -0.00048498964 -0.00057281803 -10.845425 0 106000 -10.845425 -10.845425 4.7009021e-08 2.350459e-07 -2.9204043e-07 1.9802159e-07 -10.845425 0 106042 -10.845425 -10.845425 5.2791416e-07 3.4589423e-07 5.8855923e-07 6.4928903e-07 -10.845425 0 Loop time of 5.75831 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.845283794 -10.8454249292 -10.8454249292 Force two-norm initial, final = 0.0533541 2.47644e-09 Force max component initial, final = 0.0420997 1.70438e-09 Final line search alpha, max atom move = 1 1.70438e-09 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9267 | 4.9267 | 4.9267 | 0.0 | 85.56 Neigh | 0.0032558 | 0.0032558 | 0.0032558 | 0.0 | 0.06 Comm | 0.1767 | 0.1767 | 0.1767 | 0.0 | 3.07 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.01 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.03 Other | | 0.6494 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 106042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106042 -10.842086 -10.842086 4.4776064 -6.8052995 6.1560208 14.082098 -10.842086 0 106100 -10.842193 -10.842193 0.072308864 0.26902903 0.010012841 -0.062115278 -10.842193 0 106200 -10.842195 -10.842195 0.0032788512 -0.073669133 0.087980253 -0.0044745664 -10.842195 0 106300 -10.842195 -10.842195 -0.0066897246 -0.017048481 0.0066010594 -0.0096217521 -10.842195 0 106400 -10.842195 -10.842195 -0.006125217 -0.0088023947 -0.0033069537 -0.0062663027 -10.842195 0 106500 -10.842195 -10.842195 0.00052573012 0.0015584997 0.0016892091 -0.0016705185 -10.842195 0 106600 -10.842195 -10.842195 0.00011648316 -0.00021518257 -0.00021336377 0.00077799581 -10.842195 0 106700 -10.842195 -10.842195 -0.00034505693 -0.00010720307 -0.00014132878 -0.00078663893 -10.842195 0 106719 -10.842195 -10.842195 -0.0002686154 9.7370437e-05 0.00015184612 -0.0010550627 -10.842195 0 Loop time of 4.10071 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8420864534 -10.8421951958 -10.8421951958 Force two-norm initial, final = 0.0449608 2.88432e-06 Force max component initial, final = 0.0369747 2.77007e-06 Final line search alpha, max atom move = 1 2.77007e-06 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5418 | 3.5418 | 3.5418 | 0.0 | 86.37 Neigh | 0.043955 | 0.043955 | 0.043955 | 0.0 | 1.07 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 2.97 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.042064 | 0.042064 | 0.042064 | 0.0 | 1.03 Other | | 0.3507 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 106719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106719 -10.839725 -10.839725 3.670732 -4.3454293 4.4443567 10.913269 -10.839725 0 106800 -10.839788 -10.839788 0.035783844 0.26794393 -0.11270362 -0.047888783 -10.839788 0 106900 -10.83979 -10.83979 0.20738455 0.24058453 0.14899615 0.23257295 -10.83979 0 107000 -10.83979 -10.83979 0.12095656 -0.0051412781 0.2361378 0.13187316 -10.83979 0 107100 -10.839791 -10.839791 -0.011762042 -0.0079585419 -0.013183771 -0.014143811 -10.839791 0 107200 -10.839791 -10.839791 -0.0034099464 0.0093072225 -0.016069222 -0.0034678397 -10.839791 0 107300 -10.839791 -10.839791 -0.00026249978 -7.4169259e-05 -0.00037156399 -0.00034176609 -10.839791 0 107400 -10.839791 -10.839791 -6.4651693e-06 -4.0814079e-06 -3.4709446e-05 1.9395346e-05 -10.839791 0 107416 -10.839791 -10.839791 -1.5934394e-05 3.4090435e-07 -1.6138638e-05 -3.2005449e-05 -10.839791 0 Loop time of 4.22305 on 1 procs for 697 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8397247504 -10.8397906418 -10.8397906418 Force two-norm initial, final = 0.0336505 9.44593e-08 Force max component initial, final = 0.0286592 8.40462e-08 Final line search alpha, max atom move = 1 8.40462e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6071 | 3.6071 | 3.6071 | 0.0 | 85.41 Neigh | 0.045203 | 0.045203 | 0.045203 | 0.0 | 1.07 Comm | 0.081997 | 0.081997 | 0.081997 | 0.0 | 1.94 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.42 Other | | 0.4708 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 107416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107416 -10.838316 -10.838316 2.5024208 -2.1329038 2.7412612 6.8989052 -10.838316 0 107500 -10.838343 -10.838343 0.078487034 0.13126446 0.13693981 -0.032743165 -10.838343 0 107600 -10.838343 -10.838343 0.023190221 0.044895605 0.023948096 0.00072696224 -10.838343 0 107700 -10.838344 -10.838344 0.010544126 0.009924251 -0.00060207001 0.022310196 -10.838344 0 107800 -10.838344 -10.838344 -0.014026318 -0.0086719839 -0.0045708783 -0.02883609 -10.838344 0 107900 -10.838344 -10.838344 -0.0021532768 -0.0012928805 -0.0048869707 -0.00027997937 -10.838344 0 107985 -10.838344 -10.838344 0.00048975404 0.00015375793 0.00034628632 0.00096921786 -10.838344 0 Loop time of 3.44207 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 = -10.8383159576 -10.8383435569 -10.8383435569 Force two-norm initial, final = 0.0207436 2.7362e-06 Force max component initial, final = 0.0181196 2.54557e-06 Final line search alpha, max atom move = 1 2.54557e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9846 | 2.9846 | 2.9846 | 0.0 | 86.71 Neigh | 0.0033185 | 0.0033185 | 0.0033185 | 0.0 | 0.10 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 3.55 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.03 Other | | 0.3306 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 107985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107985 -10.837889 -10.837889 0.91750275 -0.6647057 1.0352143 2.3819996 -10.837889 0 108000 -10.837893 -10.837893 -0.17704281 0.059584471 -0.60327704 0.012564138 -10.837893 0 108100 -10.837894 -10.837894 0.050100163 0.040784674 0.042143041 0.067372774 -10.837894 0 108200 -10.837894 -10.837894 0.0062698461 0.044290771 0.039609114 -0.065090347 -10.837894 0 108300 -10.837894 -10.837894 -0.010667548 -0.010341663 -0.010672444 -0.010988535 -10.837894 0 108400 -10.837894 -10.837894 -0.0016794543 -0.0027440815 -0.0018936472 -0.00040063417 -10.837894 0 108500 -10.837894 -10.837894 -0.00032225869 -0.00033167127 -0.00092172109 0.0002866163 -10.837894 0 108600 -10.837894 -10.837894 -4.0545246e-07 7.1841137e-06 -1.3456179e-05 5.055708e-06 -10.837894 0 108626 -10.837894 -10.837894 -2.7484427e-06 -3.1185248e-06 -1.9990468e-06 -3.1277566e-06 -10.837894 0 Loop time of 3.84178 on 1 procs for 641 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 = -10.8378893836 -10.8378939511 -10.8378939511 Force two-norm initial, final = 0.00726754 1.27963e-08 Force max component initial, final = 0.00625677 8.21563e-09 Final line search alpha, max atom move = 1 8.21563e-09 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3443 | 3.3443 | 3.3443 | 0.0 | 87.05 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.03 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 3.03 Output | 0.016537 | 0.016537 | 0.016537 | 0.0 | 0.43 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.03 Other | | 0.3623 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108626 -10.838433 -10.838433 -0.83439308 0.27184045 -0.66860194 -2.1064178 -10.838433 0 108700 -10.838435 -10.838435 -0.14832226 -0.067625704 -0.025739477 -0.35160159 -10.838435 0 108800 -10.838436 -10.838436 0.0076611565 0.0080116564 0.016766904 -0.0017950911 -10.838436 0 108900 -10.838436 -10.838436 0.0045696756 0.0035814133 0.0042756505 0.005851963 -10.838436 0 108982 -10.838436 -10.838436 3.5642836e-06 3.0290523e-06 3.7718877e-06 3.891911e-06 -10.838436 0 Loop time of 2.11566 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8384327456 -10.8384355594 -10.8384355594 Force two-norm initial, final = 0.00599751 3.84313e-07 Force max component initial, final = 0.00553309 9.34922e-08 Final line search alpha, max atom move = 0.5 4.67461e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8111 | 1.8111 | 1.8111 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090014 | 0.090014 | 0.090014 | 0.0 | 4.25 Output | 0.016452 | 0.016452 | 0.016452 | 0.0 | 0.78 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.1973 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108982 -10.839917 -10.839917 -2.2439656 1.699123 -2.307464 -6.1235558 -10.839917 0 109000 -10.839935 -10.839935 1.182769 1.354969 -0.52652407 2.719862 -10.839935 0 109100 -10.839938 -10.839938 0.11082038 -0.088490762 -0.18828952 0.60924143 -10.839938 0 109200 -10.839938 -10.839938 -0.011325004 -0.051051983 0.026836542 -0.0097595704 -10.839938 0 109300 -10.839938 -10.839938 0.00060255252 0.0079532725 0.0058437518 -0.011989367 -10.839938 0 109400 -10.839938 -10.839938 0.015852225 0.034367368 0.01848401 -0.0052947022 -10.839938 0 109500 -10.839938 -10.839938 -0.0013034329 -0.0014810665 -0.0022415518 -0.00018768029 -10.839938 0 109600 -10.839938 -10.839938 2.6583965e-05 4.0828212e-05 2.9362376e-05 9.5613073e-06 -10.839938 0 109688 -10.839938 -10.839938 4.0562146e-09 -1.582824e-07 2.0838091e-07 -3.7929863e-08 -10.839938 0 Loop time of 4.24465 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8399167537 -10.8399379841 -10.8399379841 Force two-norm initial, final = 0.0181412 4.92394e-09 Force max component initial, final = 0.0160847 1.16378e-09 Final line search alpha, max atom move = 0.5 5.81892e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7145 | 3.7145 | 3.7145 | 0.0 | 87.51 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.56 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 3.95 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.03 Other | | 0.337 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 109688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109688 -10.842281 -10.842281 -3.244001 3.7749919 -3.8661594 -9.6408356 -10.842281 0 109700 -10.842325 -10.842325 -0.091588392 0.063144862 1.5952652 -1.9331753 -10.842325 0 109800 -10.842334 -10.842334 0.0059159547 0.021073526 -0.037542159 0.034216498 -10.842334 0 109900 -10.842335 -10.842335 -0.057224791 -0.061684465 -0.041855856 -0.068134051 -10.842335 0 110000 -10.842335 -10.842335 0.020602288 0.033951365 -0.022753483 0.050608984 -10.842335 0 110100 -10.842335 -10.842335 -0.0072374714 -0.012261765 -0.001262427 -0.0081882227 -10.842335 0 110200 -10.842335 -10.842335 0.00024422896 0.00026400574 0.00014297701 0.00032570414 -10.842335 0 110251 -10.842335 -10.842335 -6.2553205e-05 -4.5769876e-05 -9.4273967e-05 -4.7615772e-05 -10.842335 0 Loop time of 3.41415 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8422807214 -10.8423346028 -10.8423346028 Force two-norm initial, final = 0.0296213 3.57655e-07 Force max component initial, final = 0.0253215 2.47588e-07 Final line search alpha, max atom move = 1 2.47588e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8161 | 2.8161 | 2.8161 | 0.0 | 82.48 Neigh | 0.046252 | 0.046252 | 0.046252 | 0.0 | 1.35 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 3.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.03 Other | | 0.4363 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 110251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110251 -10.845405 -10.845405 -4.0008524 5.9725745 -5.3868127 -12.588319 -10.845405 0 110300 -10.845492 -10.845492 0.048779092 0.44562531 -0.45468652 0.15539849 -10.845492 0 110400 -10.845497 -10.845497 0.044816295 0.32115505 0.35889412 -0.54560028 -10.845497 0 110500 -10.845498 -10.845498 0.086602247 0.15472438 -0.059238753 0.16432112 -10.845498 0 110600 -10.845498 -10.845498 0.0080151103 -0.046569378 0.067303792 0.0033109162 -10.845498 0 110700 -10.845498 -10.845498 0.035102364 0.029856035 0.049521329 0.025929728 -10.845498 0 110800 -10.845498 -10.845498 0.017855904 0.012111251 0.020254154 0.021202309 -10.845498 0 110900 -10.845498 -10.845498 0.0074162104 0.011796779 0.0058812086 0.0045706434 -10.845498 0 111000 -10.845498 -10.845498 -0.0014790576 -0.001274902 -0.00033023422 -0.0028320365 -10.845498 0 111031 -10.845498 -10.845498 -0.00014374772 8.7405341e-05 -0.00044451955 -7.4128962e-05 -10.845498 0 Loop time of 4.71509 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 = -10.8454050593 -10.8454983998 -10.8454983998 Force two-norm initial, final = 0.0399818 1.21646e-06 Force max component initial, final = 0.0330589 1.16728e-06 Final line search alpha, max atom move = 1 1.16728e-06 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0125 | 4.0125 | 4.0125 | 0.0 | 85.10 Neigh | 0.0054941 | 0.0054941 | 0.0054941 | 0.0 | 0.12 Comm | 0.1421 | 0.1421 | 0.1421 | 0.0 | 3.01 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.03 Other | | 0.5532 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 111031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111031 -10.849079 -10.849079 -4.5603329 7.9104925 -6.8690834 -14.722408 -10.849079 0 111100 -10.849202 -10.849202 -0.34927259 0.044608274 -0.11718524 -0.97524079 -10.849202 0 111200 -10.849206 -10.849206 0.14392838 0.20087702 0.44403887 -0.21313075 -10.849206 0 111300 -10.849207 -10.849207 0.21138837 0.194925 0.23145097 0.20778913 -10.849207 0 111400 -10.849207 -10.849207 0.07625267 0.09480067 0.049376204 0.084581136 -10.849207 0 111500 -10.849207 -10.849207 -0.00018043907 -0.00051636402 -0.0018058303 0.0017808771 -10.849207 0 111600 -10.849207 -10.849207 -0.00024357968 -0.00020938061 -0.00015618647 -0.00036517196 -10.849207 0 111667 -10.849207 -10.849207 -2.7152204e-07 4.7178465e-07 1.6233156e-07 -1.4486823e-06 -10.849207 0 Loop time of 3.8402 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 = -10.8490791542 -10.8492074801 -10.8492074801 Force two-norm initial, final = 0.0482835 7.838e-09 Force max component initial, final = 0.0386575 3.80417e-09 Final line search alpha, max atom move = 1 3.80417e-09 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3926 | 3.3926 | 3.3926 | 0.0 | 88.34 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.54 Comm | 0.079876 | 0.079876 | 0.079876 | 0.0 | 2.08 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.03 Other | | 0.3456 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 111667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111667 -10.852946 -10.852946 -4.8120723 9.2539752 -8.2590879 -15.431104 -10.852946 0 111700 -10.853081 -10.853081 0.15187213 0.068202156 0.25159405 0.13582018 -10.853081 0 111800 -10.853087 -10.853087 0.0026787711 0.044927739 -0.063840657 0.026949231 -10.853087 0 111900 -10.853088 -10.853088 -0.067878797 0.015226302 -0.1094535 -0.10940919 -10.853088 0 112000 -10.853088 -10.853088 0.0066007682 0.014226637 0.00246836 0.0031073072 -10.853088 0 112065 -10.853088 -10.853088 0.00019148634 -0.00031942486 2.373472e-05 0.00087014916 -10.853088 0 Loop time of 2.45449 on 1 procs for 398 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 = -10.8529459363 -10.8530875365 -10.8530875365 Force two-norm initial, final = 0.0528038 3.33507e-06 Force max component initial, final = 0.0405115 2.2846e-06 Final line search alpha, max atom move = 1 2.2846e-06 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0588 | 2.0588 | 2.0588 | 0.0 | 83.88 Neigh | 0.059539 | 0.059539 | 0.059539 | 0.0 | 2.43 Comm | 0.14925 | 0.14925 | 0.14925 | 0.0 | 6.08 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.03 Other | | 0.186 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 112065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112065 -10.856439 -10.856439 -4.4869954 9.8476048 -9.4272179 -13.881373 -10.856439 0 112100 -10.856549 -10.856549 0.22300885 0.27972988 0.14051433 0.24878234 -10.856549 0 112200 -10.856554 -10.856554 -0.17198226 -0.72029663 0.0052521473 0.19909771 -10.856554 0 112300 -10.856556 -10.856556 0.16128701 0.23800713 0.10026827 0.14558562 -10.856556 0 112400 -10.856556 -10.856556 -0.080368628 -0.14193884 -0.15776888 0.058601837 -10.856556 0 112500 -10.856556 -10.856556 0.0026333148 0.005309933 0.0089031585 -0.0063131471 -10.856556 0 112600 -10.856556 -10.856556 0.0021199643 0.0030487115 0.0026524876 0.00065869365 -10.856556 0 112700 -10.856556 -10.856556 0.00047001766 0.00084587689 0.00032356724 0.00024060885 -10.856556 0 112781 -10.856556 -10.856556 -4.1775276e-06 -2.9264073e-08 9.3027546e-06 -2.1806073e-05 -10.856556 0 Loop time of 4.30181 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.856439293 -10.8565561376 -10.8565561376 Force two-norm initial, final = 0.0517517 3.6113e-07 Force max component initial, final = 0.0364365 6.85164e-08 Final line search alpha, max atom move = 0.5 3.42582e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7537 | 3.7537 | 3.7537 | 0.0 | 87.26 Neigh | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 0.08 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 4.58 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.41 Other | | 0.33 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 112781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112781 -10.858786 -10.858786 -3.0760507 10.208099 -10.160933 -9.2753182 -10.858786 0 112800 -10.858837 -10.858837 -0.10496025 -0.60098002 0.036475512 0.24962376 -10.858837 0 112900 -10.858843 -10.858843 -0.052182794 -0.0040112104 0.30450192 -0.45703909 -10.858843 0 113000 -10.858844 -10.858844 -0.055160938 -0.084601378 -0.22976127 0.14887983 -10.858844 0 113100 -10.858844 -10.858844 0.049666772 0.088008788 0.035585553 0.025405976 -10.858844 0 113200 -10.858844 -10.858844 0.0023696729 0.017974601 0.0030430509 -0.013908634 -10.858844 0 113300 -10.858844 -10.858844 -0.01797435 -0.042389267 -0.019269869 0.0077360857 -10.858844 0 113400 -10.858844 -10.858844 0.0057933939 0.0084728074 0.0074719384 0.001435436 -10.858844 0 113488 -10.858844 -10.858844 3.9843643e-07 -5.1136182e-07 6.4336596e-07 1.0633052e-06 -10.858844 0 Loop time of 4.27326 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8587863055 -10.8588441433 -10.8588441433 Force two-norm initial, final = 0.0453205 1.93794e-07 Force max component initial, final = 0.0267904 4.02552e-08 Final line search alpha, max atom move = 0.5 2.01276e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6636 | 3.6636 | 3.6636 | 0.0 | 85.73 Neigh | 0.0054178 | 0.0054178 | 0.0054178 | 0.0 | 0.13 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 2.78 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.03 Other | | 0.4838 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 113488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113488 -10.85914 -10.85914 -0.44109603 10.334631 -10.33739 -1.3205295 -10.85914 0 113500 -10.859151 -10.859151 -0.041708342 0.55613614 -0.293243 -0.38801817 -10.859151 0 113600 -10.859152 -10.859152 0.011537174 0.078255855 0.089569841 -0.13321418 -10.859152 0 113700 -10.859152 -10.859152 -0.056097114 -0.027813563 -0.029647724 -0.11083005 -10.859152 0 113800 -10.859152 -10.859152 -0.0022766641 -0.0023464646 -0.0022771551 -0.0022063728 -10.859152 0 113900 -10.859152 -10.859152 0.0059852797 0.0016673031 0.010894527 0.0053940087 -10.859152 0 114000 -10.859152 -10.859152 -0.0011271083 -0.00090746815 -0.0020334656 -0.000440391 -10.859152 0 114020 -10.859152 -10.859152 0.00016737119 0.00012533855 9.9036686e-05 0.00027773834 -10.859152 0 Loop time of 3.20074 on 1 procs for 532 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 = -10.8591399052 -10.8591520557 -10.8591520557 Force two-norm initial, final = 0.0385574 8.6768e-07 Force max component initial, final = 0.0271268 7.28831e-07 Final line search alpha, max atom move = 1 7.28831e-07 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8131 | 2.8131 | 2.8131 | 0.0 | 87.89 Neigh | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 4.66 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03 Other | | 0.2363 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 114020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114020 -10.856843 -10.856843 3.0405984 9.5668863 -9.8403547 9.3952636 -10.856843 0 114100 -10.856901 -10.856901 -0.014278775 -0.16727827 0.03757255 0.086869391 -10.856901 0 114200 -10.856902 -10.856902 0.080305283 0.10654272 -0.14166061 0.27603374 -10.856902 0 114300 -10.856902 -10.856902 -0.028842048 0.0072912811 -0.12089169 0.027074269 -10.856902 0 114400 -10.856902 -10.856902 -0.019131126 -0.029389991 -0.071259546 0.043256161 -10.856902 0 114500 -10.856902 -10.856902 -0.003276327 -0.0015975516 -0.012007757 0.0037763276 -10.856902 0 114518 -10.856902 -10.856902 -0.00021028594 -0.00062152015 -0.00026075908 0.00025142141 -10.856902 0 Loop time of 3.01537 on 1 procs for 498 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 = -10.8568431734 -10.8569023801 -10.8569023801 Force two-norm initial, final = 0.044061 2.84129e-06 Force max component initial, final = 0.0258221 1.63078e-06 Final line search alpha, max atom move = 1 1.63078e-06 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6947 | 2.6947 | 2.6947 | 0.0 | 89.37 Neigh | 0.0032341 | 0.0032341 | 0.0032341 | 0.0 | 0.11 Comm | 0.07898 | 0.07898 | 0.07898 | 0.0 | 2.62 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.71 Other | | 0.2169 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 114518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114518 -10.851732 -10.851732 6.9043095 7.9253154 -8.5574496 21.345063 -10.851732 0 114600 -10.851971 -10.851971 -0.31499182 -0.8897236 -0.010943991 -0.044307853 -10.851971 0 114700 -10.851977 -10.851977 0.043809252 0.4346619 -0.15555081 -0.14768334 -10.851977 0 114800 -10.851978 -10.851978 0.047394829 0.23978507 -0.27097932 0.17337873 -10.851978 0 114900 -10.85198 -10.85198 0.060015104 -0.01649657 0.25115516 -0.054613278 -10.85198 0 115000 -10.85198 -10.85198 0.010454944 0.016267253 -0.017159419 0.032256999 -10.85198 0 115100 -10.85198 -10.85198 0.0016853686 0.0014861474 0.0024062931 0.0011636654 -10.85198 0 115200 -10.85198 -10.85198 0.00071518981 -0.0014470296 0.0024615934 0.0011310056 -10.85198 0 115300 -10.85198 -10.85198 -3.1254948e-05 -0.00010658314 9.5283154e-05 -8.2464861e-05 -10.85198 0 115400 -10.85198 -10.85198 1.5671041e-06 4.531844e-06 -9.8068787e-07 1.1501563e-06 -10.85198 0 115411 -10.85198 -10.85198 -1.3125104e-07 -3.65787e-07 -8.0884092e-07 7.8087479e-07 -10.85198 0 Loop time of 5.42562 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 = -10.851732377 -10.8519801265 -10.8519801265 Force two-norm initial, final = 0.0651649 3.66355e-09 Force max component initial, final = 0.0560173 2.1236e-09 Final line search alpha, max atom move = 1 2.1236e-09 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5384 | 4.5384 | 4.5384 | 0.0 | 83.65 Neigh | 0.071003 | 0.071003 | 0.071003 | 0.0 | 1.31 Comm | 0.26916 | 0.26916 | 0.26916 | 0.0 | 4.96 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.03 Other | | 0.5449 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 115411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115411 -10.844266 -10.844266 10.364189 5.5815232 -6.7865667 32.29761 -10.844266 0 115500 -10.844791 -10.844791 0.36685443 0.17865501 0.67911661 0.24279168 -10.844791 0 115600 -10.844798 -10.844798 0.16908863 -0.15086912 0.45641891 0.2017161 -10.844798 0 115700 -10.844798 -10.844798 0.011863951 -0.0039288942 0.022754542 0.016766204 -10.844798 0 115800 -10.844798 -10.844798 -0.0092310142 -0.012504757 -0.0083509387 -0.0068373468 -10.844798 0 115900 -10.844798 -10.844798 -0.0077245686 -0.0058788785 -0.0099313514 -0.0073634758 -10.844798 0 116000 -10.844798 -10.844798 -0.001570369 -0.0015670762 -0.0012974104 -0.0018466205 -10.844798 0 116100 -10.844798 -10.844798 -0.00067359752 -0.00067243256 -0.00032880987 -0.0010195501 -10.844798 0 116200 -10.844798 -10.844798 -0.00051498619 -0.00057100808 -0.00017448455 -0.00079946595 -10.844798 0 116300 -10.844798 -10.844798 -6.1095754e-07 -1.3460648e-06 -3.5112296e-07 -1.3568484e-07 -10.844798 0 116400 -10.844798 -10.844798 -1.2207305e-09 -2.080796e-09 -2.1813207e-09 5.9992513e-10 -10.844798 0 116482 -10.844798 -10.844798 1.3635819e-12 7.6007462e-11 2.7293395e-11 -9.921011e-11 -10.844798 0 Loop time of 6.51485 on 1 procs for 1071 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 = -10.8442663405 -10.8447983161 -10.8447983161 Force two-norm initial, final = 0.0900174 6.41564e-13 Force max component initial, final = 0.0847803 2.60388e-13 Final line search alpha, max atom move = 1 2.60388e-13 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5088 | 5.5088 | 5.5088 | 0.0 | 84.56 Neigh | 0.050497 | 0.050497 | 0.050497 | 0.0 | 0.78 Comm | 0.21778 | 0.21778 | 0.21778 | 0.0 | 3.34 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.03 Other | | 0.7353 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 116482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116482 -10.83532 -10.83532 12.810773 2.9576518 -4.9582351 40.432901 -10.83532 0 116500 -10.836038 -10.836038 10.045319 12.087376 10.614379 7.4342025 -10.836038 0 116600 -10.836118 -10.836118 0.16130349 0.18102998 0.33483318 -0.031952695 -10.836118 0 116700 -10.836119 -10.836119 -0.004644626 -0.029547377 0.0003354293 0.01527807 -10.836119 0 116800 -10.836119 -10.836119 0.0018794529 0.0029905751 0.001887437 0.00076034646 -10.836119 0 116900 -10.836119 -10.836119 -0.00098043053 -0.00033109659 -0.0010089416 -0.0016012534 -10.836119 0 117000 -10.836119 -10.836119 3.1174799e-05 4.048774e-05 0.00015258041 -9.9543749e-05 -10.836119 0 117100 -10.836119 -10.836119 4.6351404e-05 4.1032778e-05 4.6349886e-05 5.1671548e-05 -10.836119 0 117186 -10.836119 -10.836119 -3.6078535e-07 6.0074901e-07 6.010771e-07 -2.2841822e-06 -10.836119 0 Loop time of 4.31275 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8353199282 -10.836118623 -10.836118623 Force two-norm initial, final = 0.109955 1.12219e-08 Force max component initial, final = 0.106172 5.99717e-09 Final line search alpha, max atom move = 0.5 2.99859e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6465 | 3.6465 | 3.6465 | 0.0 | 84.55 Neigh | 0.069918 | 0.069918 | 0.069918 | 0.0 | 1.62 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 3.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.50 Other | | 0.414 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 117186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117186 -10.825824 -10.825824 14.121437 0.61436538 -3.4214544 45.171399 -10.825824 0 117200 -10.826663 -10.826663 -1.0912686 -3.853956 1.7230567 -1.1429065 -10.826663 0 117300 -10.826784 -10.826784 -0.015034128 0.39067324 0.23823171 -0.67400733 -10.826784 0 117400 -10.826785 -10.826785 0.015819854 -0.28699975 0.19975075 0.13470856 -10.826785 0 117500 -10.826786 -10.826786 0.056258872 0.21514897 -0.067761667 0.021389312 -10.826786 0 117600 -10.826786 -10.826786 -0.0012690075 0.004056461 0.0015456188 -0.0094091022 -10.826786 0 117700 -10.826786 -10.826786 -0.017209078 0.0049519101 -0.017358745 -0.039220399 -10.826786 0 117800 -10.826786 -10.826786 -0.0034799179 -0.0020066538 -0.0033344973 -0.0050986028 -10.826786 0 117900 -10.826786 -10.826786 0.011768977 -0.0094100849 0.031245185 0.013471831 -10.826786 0 118000 -10.826786 -10.826786 0.0063308142 0.0011284738 0.012695452 0.0051685166 -10.826786 0 118100 -10.826786 -10.826786 0.00081615248 0.00026978972 0.0012210052 0.00095766246 -10.826786 0 118200 -10.826786 -10.826786 1.8072604e-05 1.0384412e-05 3.055425e-05 1.3279152e-05 -10.826786 0 118243 -10.826786 -10.826786 1.1004223e-08 -8.8300822e-07 -1.2112781e-06 2.127299e-06 -10.826786 0 Loop time of 6.45832 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8258237835 -10.8267858991 -10.8267858991 Force two-norm initial, final = 0.121962 1.23144e-08 Force max component initial, final = 0.118668 5.58788e-09 Final line search alpha, max atom move = 0.5 2.79394e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4175 | 5.4175 | 5.4175 | 0.0 | 83.88 Neigh | 0.12733 | 0.12733 | 0.12733 | 0.0 | 1.97 Comm | 0.24658 | 0.24658 | 0.24658 | 0.0 | 3.82 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.03 Other | | 0.6644 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118243 -10.816536 -10.816536 14.537141 -1.0036485 -2.188912 46.803982 -10.816536 0 118300 -10.817495 -10.817495 -1.0885993 0.82901115 -0.5940318 -3.5007772 -10.817495 0 118400 -10.817526 -10.817526 0.24900479 0.17539156 -0.47085278 1.0424756 -10.817526 0 118500 -10.817532 -10.817532 0.33938829 0.67361492 -0.25273905 0.59728901 -10.817532 0 118600 -10.817537 -10.817537 0.58085351 -0.02624756 1.3791866 0.3896215 -10.817537 0 118700 -10.817538 -10.817538 -0.0023731286 0.024297709 0.021613799 -0.053030894 -10.817538 0 118800 -10.817538 -10.817538 -0.0033217414 -0.033962154 0.00064548088 0.023351449 -10.817538 0 118900 -10.817539 -10.817539 0.0026549121 0.0043087972 0.0068836281 -0.0032276889 -10.817539 0 119000 -10.817539 -10.817539 -0.00012319885 -0.0019010302 0.00013200901 0.0013994246 -10.817539 0 119100 -10.817539 -10.817539 -8.3722608e-05 0.00011922952 -0.00022563218 -0.00014476517 -10.817539 0 119200 -10.817539 -10.817539 0.00013175668 8.7830424e-05 -7.2795678e-05 0.0003802353 -10.817539 0 119300 -10.817539 -10.817539 2.6231638e-07 2.7844579e-07 3.3199197e-07 1.7651139e-07 -10.817539 0 119305 -10.817539 -10.817539 6.46941e-09 -1.1792929e-06 8.4589728e-07 3.5280389e-07 -10.817539 0 Loop time of 6.49877 on 1 procs for 1062 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8165355922 -10.8175385451 -10.8175385451 Force two-norm initial, final = 0.126097 5.41286e-09 Force max component initial, final = 0.123021 3.10186e-09 Final line search alpha, max atom move = 0.5 1.55093e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4552 | 5.4552 | 5.4552 | 0.0 | 83.94 Neigh | 0.11308 | 0.11308 | 0.11308 | 0.0 | 1.74 Comm | 0.17718 | 0.17718 | 0.17718 | 0.0 | 2.73 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.03 Other | | 0.7507 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119305 -10.807974 -10.807974 14.185556 -1.9173471 -1.2755618 45.749577 -10.807974 0 119400 -10.80891 -10.80891 0.24548346 0.1102307 -0.068405392 0.69462508 -10.80891 0 119500 -10.808912 -10.808912 0.21057165 0.1885864 0.060933938 0.38219461 -10.808912 0 119600 -10.808912 -10.808912 0.095045283 0.10035336 0.051069095 0.13371339 -10.808912 0 119700 -10.808913 -10.808913 -0.017133565 -0.015107846 -0.025350314 -0.010942535 -10.808913 0 119800 -10.808913 -10.808913 -0.0058456481 -0.014716614 -0.00224268 -0.00057764988 -10.808913 0 119900 -10.808913 -10.808913 0.0013142872 -0.01063918 0.010634632 0.0039474102 -10.808913 0 120000 -10.808913 -10.808913 0.012976504 0.0061039699 0.023656637 0.0091689051 -10.808913 0 120100 -10.808913 -10.808913 0.0042685233 0.0042037757 0.003956364 0.0046454302 -10.808913 0 120200 -10.808913 -10.808913 0.00011384277 6.8064598e-05 5.8382967e-05 0.00021508075 -10.808913 0 120286 -10.808913 -10.808913 7.4154649e-06 6.1922898e-06 7.4539799e-06 8.6001251e-06 -10.808913 0 Loop time of 6.03549 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8079738941 -10.8089126743 -10.8089126743 Force two-norm initial, final = 0.123173 3.4106e-08 Force max component initial, final = 0.120317 2.26163e-08 Final line search alpha, max atom move = 1 2.26163e-08 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0889 | 5.0889 | 5.0889 | 0.0 | 84.32 Neigh | 0.15331 | 0.15331 | 0.15331 | 0.0 | 2.54 Comm | 0.31336 | 0.31336 | 0.31336 | 0.0 | 5.19 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.03 Other | | 0.4777 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 120286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120286 -10.800414 -10.800414 13.10398 -2.4475573 -0.71623846 42.475736 -10.800414 0 120300 -10.801055 -10.801055 -2.4752523 -4.7816099 6.180143 -8.82429 -10.801055 0 120400 -10.8012 -10.8012 0.40904819 -0.68460846 0.29753492 1.6142181 -10.8012 0 120500 -10.801205 -10.801205 0.077468357 0.20294737 0.19533991 -0.16588221 -10.801205 0 120600 -10.801209 -10.801209 0.032787717 0.16704554 -0.13430538 0.065622992 -10.801209 0 120700 -10.801214 -10.801214 -0.023014684 -0.065253094 0.0070390806 -0.01083004 -10.801214 0 120800 -10.801214 -10.801214 -0.029153194 -0.056827162 -0.032747304 0.002114884 -10.801214 0 120900 -10.801214 -10.801214 -0.03288992 -0.020467628 -0.048420504 -0.029781629 -10.801214 0 121000 -10.801214 -10.801214 -0.00066675777 -0.00087557161 -0.00046912721 -0.0006555745 -10.801214 0 121100 -10.801214 -10.801214 -0.00023770995 -0.00020190074 -0.00018187507 -0.00032935406 -10.801214 0 121196 -10.801214 -10.801214 -1.143097e-05 -1.4572097e-05 1.7650425e-05 -3.7371238e-05 -10.801214 0 Loop time of 5.56618 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8004136501 -10.8012144957 -10.8012144957 Force two-norm initial, final = 0.114368 1.24548e-07 Force max component initial, final = 0.111773 9.83377e-08 Final line search alpha, max atom move = 1 9.83377e-08 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7338 | 4.7338 | 4.7338 | 0.0 | 85.05 Neigh | 0.094569 | 0.094569 | 0.094569 | 0.0 | 1.70 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 2.94 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.03 Other | | 0.5718 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 121196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121196 -10.793933 -10.793933 11.383009 -2.9608831 -0.35546399 37.465375 -10.793933 0 121200 -10.794068 -10.794068 -26.854996 -41.000499 -47.218223 7.6537358 -10.794068 0 121300 -10.794539 -10.794539 0.21652918 -0.10873985 -0.74585045 1.5041779 -10.794539 0 121400 -10.794554 -10.794554 0.73287289 0.031607867 1.0238592 1.1431516 -10.794554 0 121500 -10.794557 -10.794557 -0.12322122 -0.090009215 0.14430324 -0.42395769 -10.794557 0 121600 -10.794559 -10.794559 -0.040045173 -0.11596756 0.14309224 -0.1472602 -10.794559 0 121700 -10.794559 -10.794559 0.0016617646 0.00052818706 -0.0010332582 0.0054903651 -10.794559 0 121800 -10.794559 -10.794559 0.00042792099 0.00041104914 0.00018723638 0.00068547746 -10.794559 0 121900 -10.794559 -10.794559 -1.0086546e-06 2.1973328e-05 -7.4184786e-06 -1.7580814e-05 -10.794559 0 121902 -10.794559 -10.794559 3.130755e-09 -1.5649978e-07 6.5676755e-08 1.0021529e-07 -10.794559 0 Loop time of 4.36554 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7939328623 -10.7945589553 -10.7945589553 Force two-norm initial, final = 0.101013 6.96706e-09 Force max component initial, final = 0.0986442 1.57864e-09 Final line search alpha, max atom move = 0.5 7.89319e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5569 | 3.5569 | 3.5569 | 0.0 | 81.48 Neigh | 0.092633 | 0.092633 | 0.092633 | 0.0 | 2.12 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 6.48 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.03 Other | | 0.4312 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 121902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121902 -10.788491 -10.788491 9.3276232 -3.460868 -0.13025742 31.573995 -10.788491 0 122000 -10.788943 -10.788943 -0.051438048 -0.016414822 0.07533524 -0.21323456 -10.788943 0 122100 -10.788944 -10.788944 -0.10191813 -0.31490553 0.12960351 -0.12045236 -10.788944 0 122200 -10.788944 -10.788944 -0.012080319 0.025595957 0.0071707455 -0.069007659 -10.788944 0 122300 -10.788945 -10.788945 0.0015430143 -0.0053291533 0.0070162404 0.0029419557 -10.788945 0 122400 -10.788945 -10.788945 0.00083039003 0.011391728 -0.00077509297 -0.0081254653 -10.788945 0 122500 -10.788945 -10.788945 0.00080454091 -8.3635975e-05 -0.0004854251 0.0029826838 -10.788945 0 122597 -10.788945 -10.788945 -7.4628323e-05 0.00061458002 -0.00074942279 -8.9042199e-05 -10.788945 0 Loop time of 4.2683 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 = -10.788491305 -10.7889445038 -10.7889445038 Force two-norm initial, final = 0.0853954 2.6385e-06 Force max component initial, final = 0.0831751 1.97495e-06 Final line search alpha, max atom move = 1 1.97495e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4838 | 3.4838 | 3.4838 | 0.0 | 81.62 Neigh | 0.086437 | 0.086437 | 0.086437 | 0.0 | 2.03 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 3.47 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.51 Other | | 0.5279 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 122597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122597 -10.784022 -10.784022 7.6501304 -3.1209059 0.1200361 25.951261 -10.784022 0 122600 -10.78405 -10.78405 7.2480195 3.2241083 0.20178253 18.318168 -10.78405 0 122700 -10.784327 -10.784327 0.076970091 -0.073300471 0.096098639 0.20811211 -10.784327 0 122800 -10.784335 -10.784335 -0.057050379 -0.016579757 -0.088876023 -0.065695357 -10.784335 0 122900 -10.784335 -10.784335 0.031075685 0.082383968 0.036399973 -0.025556887 -10.784335 0 123000 -10.784335 -10.784335 0.099399366 0.11998953 0.083043988 0.09516458 -10.784335 0 123100 -10.784335 -10.784335 0.0032358366 -0.0041869178 0.0037520381 0.01014239 -10.784335 0 123200 -10.784335 -10.784335 -0.00045053426 -0.0012679791 -0.00024241359 0.00015878988 -10.784335 0 123300 -10.784335 -10.784335 3.2824149e-06 5.9158406e-05 6.3555297e-05 -0.00011286646 -10.784335 0 123305 -10.784335 -10.784335 -1.182672e-05 -1.2002313e-05 -1.1664395e-05 -1.1813453e-05 -10.784335 0 Loop time of 4.2962 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7840224458 -10.7843352846 -10.7843352846 Force two-norm initial, final = 0.070293 6.70249e-08 Force max component initial, final = 0.068393 3.16448e-08 Final line search alpha, max atom move = 0.5 1.58224e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7782 | 3.7782 | 3.7782 | 0.0 | 87.94 Neigh | 0.067842 | 0.067842 | 0.067842 | 0.0 | 1.58 Comm | 0.17226 | 0.17226 | 0.17226 | 0.0 | 4.01 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.03 Other | | 0.2762 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 123305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123305 -10.780502 -10.780502 6.26042 -2.2196885 0.34253551 20.658413 -10.780502 0 123400 -10.780704 -10.780704 -0.1453926 -0.1204018 -0.30077759 -0.014998401 -10.780704 0 123500 -10.780704 -10.780704 0.10381835 0.044745336 -0.000797354 0.26750707 -10.780704 0 123600 -10.780704 -10.780704 -0.027051487 0.039331442 0.0437583 -0.1642442 -10.780704 0 123700 -10.780705 -10.780705 -0.03697346 -0.064271579 -0.05119229 0.0045434892 -10.780705 0 123800 -10.780705 -10.780705 0.037320419 0.044115419 0.01402864 0.053817198 -10.780705 0 123900 -10.780705 -10.780705 7.5191297e-05 0.0028183615 0.0021757499 -0.0047685375 -10.780705 0 124000 -10.780705 -10.780705 -0.0062820663 -0.010667965 -0.0045699875 -0.0036082462 -10.780705 0 124100 -10.780705 -10.780705 -1.210889e-05 -0.00061540474 -0.00067984697 0.001258925 -10.780705 0 124200 -10.780705 -10.780705 -2.599415e-06 -2.2430986e-06 3.6383334e-06 -9.1934796e-06 -10.780705 0 124300 -10.780705 -10.780705 6.4609079e-07 6.8995866e-07 4.1298922e-07 8.3532451e-07 -10.780705 0 124350 -10.780705 -10.780705 -7.4472517e-10 -7.5734668e-11 -1.6425523e-08 1.4267082e-08 -10.780705 0 Loop time of 6.29849 on 1 procs for 1045 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 = -10.7805018708 -10.7807046185 -10.7807046185 Force two-norm initial, final = 0.0558968 6.54745e-11 Force max component initial, final = 0.0544643 4.33163e-11 Final line search alpha, max atom move = 1 4.33163e-11 Iterations, force evaluations = 1045 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3377 | 5.3377 | 5.3377 | 0.0 | 84.75 Neigh | 0.025864 | 0.025864 | 0.025864 | 0.0 | 0.41 Comm | 0.37572 | 0.37572 | 0.37572 | 0.0 | 5.97 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 0.03 Other | | 0.5568 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 124350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124350 -10.777907 -10.777907 4.851089 -1.2713731 0.41770234 15.406938 -10.777907 0 124400 -10.778018 -10.778018 0.67124773 1.0764138 0.50391278 0.43341664 -10.778018 0 124500 -10.778023 -10.778023 -0.061955271 -0.38460648 -0.080229732 0.2789704 -10.778023 0 124600 -10.778024 -10.778024 0.021578153 0.022026768 0.028981238 0.013726454 -10.778024 0 124700 -10.778024 -10.778024 -0.042910746 -0.048826844 -0.08445868 0.0045532862 -10.778024 0 124800 -10.778024 -10.778024 1.9755827e-05 3.1558e-06 0.00039856342 -0.00034245174 -10.778024 0 124900 -10.778024 -10.778024 -8.2805264e-06 -1.2593924e-05 -1.233136e-05 8.3705409e-08 -10.778024 0 125000 -10.778024 -10.778024 1.5046413e-06 -1.3107717e-06 1.203568e-06 4.6211276e-06 -10.778024 0 125100 -10.778024 -10.778024 1.12477e-08 -7.6996997e-08 -1.0450555e-08 1.2119065e-07 -10.778024 0 125132 -10.778024 -10.778024 5.3491314e-09 3.7407465e-08 1.2617876e-08 -3.3977946e-08 -10.778024 0 Loop time of 4.73925 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7779072517 -10.7780235534 -10.7780235534 Force two-norm initial, final = 0.0416181 1.38811e-10 Force max component initial, final = 0.0406319 9.86785e-11 Final line search alpha, max atom move = 1 9.86785e-11 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0767 | 4.0767 | 4.0767 | 0.0 | 86.02 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 0.63 Comm | 0.069038 | 0.069038 | 0.069038 | 0.0 | 1.46 Output | 0.021028 | 0.021028 | 0.021028 | 0.0 | 0.44 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.03 Other | | 0.5412 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125132 -10.776195 -10.776195 3.3135914 -0.60052481 0.32362062 10.217678 -10.776195 0 125200 -10.776248 -10.776248 0.029073587 -0.044325518 -0.01552235 0.14706863 -10.776248 0 125300 -10.776248 -10.776248 0.0029562369 -0.0057447263 0.0047988336 0.0098146032 -10.776248 0 125400 -10.776248 -10.776248 -0.0017315679 -0.0013714373 -0.0019847571 -0.0018385094 -10.776248 0 125488 -10.776248 -10.776248 5.5680554e-05 5.7389451e-05 5.7283748e-05 5.2368463e-05 -10.776248 0 Loop time of 2.16994 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7761948928 -10.7762482198 -10.7762482198 Force two-norm initial, final = 0.0275787 2.89767e-07 Force max component initial, final = 0.0269533 1.51414e-07 Final line search alpha, max atom move = 0.5 7.57071e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8344 | 1.8344 | 1.8344 | 0.0 | 84.54 Neigh | 0.0055172 | 0.0055172 | 0.0055172 | 0.0 | 0.25 Comm | 0.013146 | 0.013146 | 0.013146 | 0.0 | 0.61 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.316 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 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 : 125488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125488 -10.775316 -10.775316 1.8137702 -0.099217878 0.26469508 5.2758333 -10.775316 0 125500 -10.775328 -10.775328 0.24321381 -0.27443312 0.70114978 0.30292477 -10.775328 0 125600 -10.775332 -10.775332 -0.020813282 -0.016926406 -0.059183401 0.013669962 -10.775332 0 125700 -10.775332 -10.775332 0.0062414324 -0.027176918 0.047327378 -0.0014261622 -10.775332 0 125800 -10.775332 -10.775332 0.011387166 0.031418047 0.013029169 -0.010285717 -10.775332 0 125900 -10.775332 -10.775332 0.0054089018 0.0082275047 0.0094460684 -0.0014468677 -10.775332 0 126000 -10.775332 -10.775332 0.0022618384 0.001534342 0.0020791589 0.0031720145 -10.775332 0 126069 -10.775332 -10.775332 -5.170453e-05 -5.8343894e-05 -7.2198385e-05 -2.457131e-05 -10.775332 0 Loop time of 3.49276 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 = -10.7753163745 -10.7753317502 -10.7753317502 Force two-norm initial, final = 0.0142512 2.92171e-07 Force max component initial, final = 0.0139195 1.90501e-07 Final line search alpha, max atom move = 1 1.90501e-07 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9534 | 2.9534 | 2.9534 | 0.0 | 84.56 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.06 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 4.44 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.03 Other | | 0.3807 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 126069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126069 -10.775246 -10.775246 0.14869151 -0.14573795 0.17389002 0.41792245 -10.775246 0 126100 -10.775247 -10.775247 -0.081123597 -0.077626343 -0.0037450831 -0.16199936 -10.775247 0 126200 -10.775247 -10.775247 0.080776607 0.11943029 0.073822863 0.049076665 -10.775247 0 126300 -10.775247 -10.775247 -0.0053665093 -0.013785438 -0.024773123 0.022459033 -10.775247 0 126400 -10.775247 -10.775247 -0.0049590742 0.025419937 0.0013596251 -0.041656784 -10.775247 0 126500 -10.775247 -10.775247 -0.0028423405 -0.0031589446 -0.0024605288 -0.0029075479 -10.775247 0 126600 -10.775247 -10.775247 -0.0013476861 -0.0015217394 -0.00092314584 -0.0015981731 -10.775247 0 126700 -10.775247 -10.775247 -0.00011318282 -5.1976988e-05 -0.0001624142 -0.00012515727 -10.775247 0 126778 -10.775247 -10.775247 1.1141516e-07 -7.1726255e-06 6.9436458e-06 5.6322514e-07 -10.775247 0 Loop time of 4.24552 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7752458937 -10.775246957 -10.775246957 Force two-norm initial, final = 0.00147889 7.93604e-08 Force max component initial, final = 0.00110273 1.90257e-08 Final line search alpha, max atom move = 0.5 9.51283e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6363 | 3.6363 | 3.6363 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17178 | 0.17178 | 0.17178 | 0.0 | 4.05 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.03 Other | | 0.4357 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126778 -10.775978 -10.775978 -1.5288181 -0.34600004 0.058401473 -4.2988557 -10.775978 0 126800 -10.775987 -10.775987 -0.00648514 -0.03683585 0.007481857 0.0098985727 -10.775987 0 126900 -10.775988 -10.775988 0.033210505 -0.072771695 0.0055659079 0.1668373 -10.775988 0 127000 -10.775988 -10.775988 0.00068422308 0.0060895307 -0.004011652 -2.5209425e-05 -10.775988 0 127100 -10.775988 -10.775988 -2.4899902e-05 0.00010881619 4.7133518e-05 -0.00023064941 -10.775988 0 127133 -10.775988 -10.775988 3.9337285e-07 4.0379148e-06 -3.5442947e-06 6.8649846e-07 -10.775988 0 Loop time of 2.12232 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7759778477 -10.775988321 -10.775988321 Force two-norm initial, final = 0.0116281 4.06465e-07 Force max component initial, final = 0.0113431 1.06765e-07 Final line search alpha, max atom move = 0.5 5.33823e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7553 | 1.7553 | 1.7553 | 0.0 | 82.71 Neigh | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.05 Comm | 0.090182 | 0.090182 | 0.090182 | 0.0 | 4.25 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.03 Other | | 0.2749 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127133 -10.777532 -10.777532 -2.8404699 0.16921775 -0.0065978522 -8.6840296 -10.777532 0 127200 -10.777571 -10.777571 -0.070455703 -0.2752094 -0.34535839 0.40920068 -10.777571 0 127300 -10.777573 -10.777573 -0.017444823 0.0023062295 -0.090931822 0.036291124 -10.777573 0 127400 -10.777573 -10.777573 -0.046175032 -0.18761068 0.059917591 -0.01083201 -10.777573 0 127500 -10.777573 -10.777573 0.011335954 -0.019519512 0.045644797 0.0078825761 -10.777573 0 127600 -10.777573 -10.777573 0.0072397649 -0.011484002 0.014838008 0.018365289 -10.777573 0 127700 -10.777573 -10.777573 -0.0049385238 -0.0090355803 -0.00042861298 -0.0053513783 -10.777573 0 127800 -10.777573 -10.777573 7.1531352e-05 -0.00075220496 0.00092871809 3.8080917e-05 -10.777573 0 127839 -10.777573 -10.777573 1.3146812e-07 -1.1053035e-07 8.6924549e-07 -3.6431077e-07 -10.777573 0 Loop time of 4.22448 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7775318757 -10.7775732162 -10.7775732162 Force two-norm initial, final = 0.0234009 9.03394e-08 Force max component initial, final = 0.0229121 2.18431e-08 Final line search alpha, max atom move = 0.5 1.09215e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6719 | 3.6719 | 3.6719 | 0.0 | 86.92 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 3.30 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.52 Other | | 0.3902 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127839 -10.779947 -10.779947 -4.0900048 0.86500653 -0.15309172 -12.981929 -10.779947 0 127900 -10.780035 -10.780035 -0.54597921 0.41095985 -0.19459585 -1.8543016 -10.780035 0 128000 -10.780039 -10.780039 0.14530285 0.031001078 0.43245644 -0.027548973 -10.780039 0 128100 -10.78004 -10.78004 0.023203448 -0.020125128 0.018653254 0.071082217 -10.78004 0 128200 -10.78004 -10.78004 -0.0044705259 -0.10383935 -0.0041409681 0.094568736 -10.78004 0 128300 -10.78004 -10.78004 0.0016400975 0.013232501 -0.0031669276 -0.0051452811 -10.78004 0 128400 -10.78004 -10.78004 0.0019784293 -0.00083881997 0.0028689594 0.0039051484 -10.78004 0 128497 -10.78004 -10.78004 -2.7238247e-05 0.00019032844 -0.00019995305 -7.2090127e-05 -10.78004 0 Loop time of 3.96005 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 = -10.7799466873 -10.7800397868 -10.7800397868 Force two-norm initial, final = 0.0350504 8.06086e-07 Force max component initial, final = 0.0342465 5.27374e-07 Final line search alpha, max atom move = 1 5.27374e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2958 | 3.2958 | 3.2958 | 0.0 | 83.23 Neigh | 0.046217 | 0.046217 | 0.046217 | 0.0 | 1.17 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 2.97 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.03 Other | | 0.4991 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 128497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128497 -10.783266 -10.783266 -5.1916933 1.8118681 -0.19920301 -17.187745 -10.783266 0 128500 -10.783281 -10.783281 2.2689713 -7.0085526 -0.91527008 14.730737 -10.783281 0 128600 -10.78343 -10.78343 0.12261956 0.57686655 0.04647533 -0.2554832 -10.78343 0 128700 -10.78343 -10.78343 -0.011261988 0.13175103 -0.0076597169 -0.15787728 -10.78343 0 128800 -10.783431 -10.783431 0.052265622 0.10865618 0.050983273 -0.0028425894 -10.783431 0 128900 -10.783431 -10.783431 0.035831518 0.046329549 0.061443072 -0.00027806582 -10.783431 0 129000 -10.783431 -10.783431 0.0023251836 0.0038398173 0.00017521699 0.0029605164 -10.783431 0 129100 -10.783431 -10.783431 0.0044009626 0.0066531296 -0.00078140242 0.0073311607 -10.783431 0 129200 -10.783431 -10.783431 0.00015686244 -9.8238003e-05 0.00012571749 0.00044310784 -10.783431 0 129300 -10.783431 -10.783431 3.9886132e-06 3.6582031e-06 -1.0375783e-05 1.8683419e-05 -10.783431 0 129400 -10.783431 -10.783431 -1.5890997e-07 -1.2908666e-06 -2.0712917e-06 2.8854284e-06 -10.783431 0 129500 -10.783431 -10.783431 -2.1505387e-07 -3.1171335e-07 -5.0154236e-07 1.680941e-07 -10.783431 0 129554 -10.783431 -10.783431 -5.7501753e-11 -1.6444869e-10 2.1053763e-10 -2.185942e-10 -10.783431 0 Loop time of 6.36159 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7832660551 -10.7834306907 -10.7834306907 Force two-norm initial, final = 0.0465476 1.86725e-11 Force max component initial, final = 0.0453313 3.9964e-12 Final line search alpha, max atom move = 0.5 1.9982e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.418 | 5.418 | 5.418 | 0.0 | 85.17 Neigh | 0.051562 | 0.051562 | 0.051562 | 0.0 | 0.81 Comm | 0.22145 | 0.22145 | 0.22145 | 0.0 | 3.48 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.03 Other | | 0.6681 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 129554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129554 -10.787519 -10.787519 -6.2215997 2.7369363 -0.053578161 -21.348157 -10.787519 0 129600 -10.787768 -10.787768 -1.3993876 -0.15721161 -1.925242 -2.1157092 -10.787768 0 129700 -10.787776 -10.787776 0.1009894 0.13559021 0.098438185 0.068939808 -10.787776 0 129800 -10.787776 -10.787776 0.00093723216 0.0046338398 0.0061935436 -0.0080156869 -10.787776 0 129900 -10.787776 -10.787776 -5.6701725e-05 -3.2869509e-05 -0.00016133962 2.4103953e-05 -10.787776 0 129912 -10.787776 -10.787776 -8.0758339e-08 -7.7987981e-07 2.6412857e-06 -2.1036809e-06 -10.787776 0 Loop time of 2.1706 on 1 procs for 358 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7875194111 -10.7877757398 -10.7877757398 Force two-norm initial, final = 0.0579442 1.0361e-07 Force max component initial, final = 0.0562878 2.70993e-08 Final line search alpha, max atom move = 0.5 1.35496e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 80.64 Neigh | 0.049334 | 0.049334 | 0.049334 | 0.0 | 2.27 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 5.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.03 Other | | 0.2587 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 129912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129912 -10.792727 -10.792727 -7.4148871 3.2125378 0.16988091 -25.62708 -10.792727 0 130000 -10.793097 -10.793097 0.27053183 0.22420939 0.36944103 0.21794507 -10.793097 0 130100 -10.793099 -10.793099 0.092697571 0.010161593 0.19901306 0.068918061 -10.793099 0 130200 -10.793099 -10.793099 0.050279674 0.089785949 0.11069421 -0.049641141 -10.793099 0 130300 -10.7931 -10.7931 0.012069225 -0.011139072 0.014945998 0.03240075 -10.7931 0 130400 -10.7931 -10.7931 -0.00076623588 -0.00049414556 -0.0013829894 -0.00042157263 -10.7931 0 130500 -10.7931 -10.7931 -0.00069314826 -0.0016074176 0.0016389062 -0.0021109334 -10.7931 0 130600 -10.7931 -10.7931 1.1926998e-05 1.2179953e-05 2.0122536e-05 3.4785057e-06 -10.7931 0 130628 -10.7931 -10.7931 5.3672127e-09 -3.5354349e-08 1.1121964e-08 4.0334023e-08 -10.7931 0 Loop time of 4.33617 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7927272372 -10.7930995587 -10.7930995587 Force two-norm initial, final = 0.0695081 5.48382e-09 Force max component initial, final = 0.0675464 1.15669e-09 Final line search alpha, max atom move = 0.5 5.78344e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5633 | 3.5633 | 3.5633 | 0.0 | 82.18 Neigh | 0.064809 | 0.064809 | 0.064809 | 0.0 | 1.49 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 3.71 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.03 Other | | 0.5456 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130628 -10.798916 -10.798916 -8.935143 2.9044123 0.3539785 -30.06382 -10.798916 0 130700 -10.799419 -10.799419 -0.032965138 0.059161711 0.032709725 -0.19076685 -10.799419 0 130800 -10.79943 -10.79943 -0.12963233 -0.22141141 0.058541935 -0.22602753 -10.79943 0 130900 -10.79943 -10.79943 -0.0063669999 0.0012765 -0.018355419 -0.002022081 -10.79943 0 131000 -10.79943 -10.79943 0.00028647255 1.7746299e-05 2.5618021e-05 0.00081605333 -10.79943 0 131064 -10.79943 -10.79943 0.00099275396 0.00081619902 0.0010762919 0.001085771 -10.79943 0 Loop time of 2.70824 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 = -10.7989155764 -10.7994298455 -10.7994298455 Force two-norm initial, final = 0.0812567 4.57087e-06 Force max component initial, final = 0.0792078 2.86068e-06 Final line search alpha, max atom move = 1 2.86068e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.346 | 2.346 | 2.346 | 0.0 | 86.62 Neigh | 0.077166 | 0.077166 | 0.077166 | 0.0 | 2.85 Comm | 0.032974 | 0.032974 | 0.032974 | 0.0 | 1.22 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.76 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.03 Other | | 0.2307 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131064 -10.806103 -10.806103 -10.339385 2.3964931 0.58532699 -33.999974 -10.806103 0 131100 -10.806718 -10.806718 -0.73264375 -0.73573439 -0.65333667 -0.80886018 -10.806718 0 131200 -10.806764 -10.806764 0.074644098 0.24822919 -0.1578276 0.13353071 -10.806764 0 131300 -10.806765 -10.806765 0.0196469 0.050675293 -0.023945892 0.032211299 -10.806765 0 131400 -10.806765 -10.806765 -0.025199908 -0.16090931 0.085532537 -0.00022295156 -10.806765 0 131500 -10.806766 -10.806766 -0.0010231656 -0.027410633 -0.028160162 0.052501297 -10.806766 0 131600 -10.806766 -10.806766 0.015691335 0.029581281 0.019206509 -0.0017137864 -10.806766 0 131700 -10.806766 -10.806766 -0.0052398069 -0.0047065575 -0.0048599672 -0.0061528959 -10.806766 0 131770 -10.806766 -10.806766 7.8905068e-08 1.8296811e-06 -1.8846912e-06 2.9172524e-07 -10.806766 0 Loop time of 4.3175 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8061031257 -10.8067655606 -10.8067655606 Force two-norm initial, final = 0.0916868 1.58614e-07 Force max component initial, final = 0.0895346 3.61731e-08 Final line search alpha, max atom move = 0.5 1.80865e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5919 | 3.5919 | 3.5919 | 0.0 | 83.20 Neigh | 0.15637 | 0.15637 | 0.15637 | 0.0 | 3.62 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 3.82 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.03 Other | | 0.4026 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 33 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 : 131770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131770 -10.814232 -10.814232 -11.424456 1.8625384 0.92527517 -37.061182 -10.814232 0 131800 -10.814932 -10.814932 -0.2487517 1.0941907 0.78289894 -2.6233448 -10.814932 0 131900 -10.815025 -10.815025 0.64229908 0.51453201 0.84498914 0.56737609 -10.815025 0 132000 -10.815028 -10.815028 -0.0063129385 0.088245785 0.049789237 -0.15697384 -10.815028 0 132100 -10.815028 -10.815028 -0.00092010905 0.007602326 0.014589669 -0.024952322 -10.815028 0 132200 -10.815028 -10.815028 1.4534223e-05 0.00038038299 -0.0001815903 -0.00015519002 -10.815028 0 132300 -10.815028 -10.815028 -8.4703078e-05 -3.2781709e-05 -0.00029598631 7.4658788e-05 -10.815028 0 132349 -10.815028 -10.815028 -1.4134941e-06 -1.474613e-06 -1.0580219e-06 -1.7078473e-06 -10.815028 0 Loop time of 3.65525 on 1 procs for 579 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 = -10.8142315413 -10.8150279078 -10.8150279078 Force two-norm initial, final = 0.0998342 9.16479e-09 Force max component initial, final = 0.0975427 4.49516e-09 Final line search alpha, max atom move = 1 4.49516e-09 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7313 | 2.7313 | 2.7313 | 0.0 | 74.72 Neigh | 0.19614 | 0.19614 | 0.19614 | 0.0 | 5.37 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 4.21 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.03 Other | | 0.5724 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 132349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132349 -10.823122 -10.823122 -12.160923 0.96697489 1.4686002 -38.918344 -10.823122 0 132400 -10.823954 -10.823954 0.93629611 -4.2689593 9.5220973 -2.4442497 -10.823954 0 132500 -10.824004 -10.824004 -0.11061424 0.0076517362 -0.068952805 -0.27054166 -10.824004 0 132600 -10.824006 -10.824006 0.026838145 -0.23865662 0.04490758 0.27426348 -10.824006 0 132700 -10.824007 -10.824007 -0.095761445 -0.11263763 -0.025961583 -0.14868512 -10.824007 0 132800 -10.824009 -10.824009 -0.0088686382 -0.0067750366 -0.020617822 0.00078694358 -10.824009 0 132900 -10.824009 -10.824009 -0.0016094647 -0.0013490656 -0.0040850702 0.00060574163 -10.824009 0 133000 -10.824009 -10.824009 -0.00055627971 -0.00048613286 -0.0010710544 -0.00011165187 -10.824009 0 133009 -10.824009 -10.824009 -7.1721661e-05 -8.2675857e-05 0.00035244657 -0.0004849357 -10.824009 0 Loop time of 4.10505 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 = -10.8231224229 -10.8240085371 -10.8240085371 Force two-norm initial, final = 0.104783 1.75911e-06 Force max component initial, final = 0.102371 1.27567e-06 Final line search alpha, max atom move = 1 1.27567e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3698 | 3.3698 | 3.3698 | 0.0 | 82.09 Neigh | 0.16311 | 0.16311 | 0.16311 | 0.0 | 3.97 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 3.41 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.03 Other | | 0.4307 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 133009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133009 -10.832388 -10.832388 -12.191981 -0.2825166 2.4189595 -38.712387 -10.832388 0 133100 -10.833227 -10.833227 -2.4323584 -5.0101566 -3.2082561 0.92133762 -10.833227 0 133200 -10.833264 -10.833264 1.0708886 0.85912337 -0.098723321 2.4522656 -10.833264 0 133300 -10.833272 -10.833272 0.072297648 0.3940608 0.093310975 -0.27047883 -10.833272 0 133400 -10.833273 -10.833273 0.022883387 0.016060351 0.0017026919 0.050887119 -10.833273 0 133500 -10.833273 -10.833273 0.03292755 0.045714045 0.041527828 0.011540778 -10.833273 0 133600 -10.833273 -10.833273 0.002421158 -0.011517069 -0.0073997694 0.026180312 -10.833273 0 133700 -10.833273 -10.833273 -0.0094579668 -0.0078546087 -0.005782167 -0.014737125 -10.833273 0 133800 -10.833273 -10.833273 0.018939552 0.018804118 0.018456001 0.019558537 -10.833273 0 133900 -10.833273 -10.833273 0.0025726809 -0.0004244932 0.0049045406 0.0032379951 -10.833273 0 133985 -10.833273 -10.833273 0.001035674 -0.00028583671 0.0015974631 0.0017953955 -10.833273 0 Loop time of 6.06102 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8323880603 -10.8332732452 -10.8332732452 Force two-norm initial, final = 0.104352 6.48513e-06 Force max component initial, final = 0.101769 4.72033e-06 Final line search alpha, max atom move = 1 4.72033e-06 Iterations, force evaluations = 976 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.833 | 4.833 | 4.833 | 0.0 | 79.74 Neigh | 0.21816 | 0.21816 | 0.21816 | 0.0 | 3.60 Comm | 0.17636 | 0.17636 | 0.17636 | 0.0 | 2.91 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.03 Other | | 0.8313 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 73 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 : 133985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133985 -10.841368 -10.841368 -11.368287 -2.0399506 3.7864409 -35.851353 -10.841368 0 134000 -10.841949 -10.841949 5.400466 6.1105769 2.711951 7.3788699 -10.841949 0 134100 -10.842125 -10.842125 0.40636363 3.7273756 0.00094209527 -2.5092268 -10.842125 0 134200 -10.842134 -10.842134 -0.097317294 -0.054646803 -0.1563726 -0.080932475 -10.842134 0 134300 -10.842134 -10.842134 -0.12656731 -0.20041703 0.0019440765 -0.18122897 -10.842134 0 134400 -10.842134 -10.842134 0.0054826014 0.01336068 0.014740762 -0.011653638 -10.842134 0 134465 -10.842134 -10.842134 -0.00013749768 -0.00025514293 -0.00029993582 0.00014258571 -10.842134 0 Loop time of 3.13474 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8413676211 -10.8421343675 -10.8421343675 Force two-norm initial, final = 0.0971643 1.90848e-06 Force max component initial, final = 0.0941952 7.87643e-07 Final line search alpha, max atom move = 1 7.87643e-07 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4858 | 2.4858 | 2.4858 | 0.0 | 79.30 Neigh | 0.29353 | 0.29353 | 0.29353 | 0.0 | 9.36 Comm | 0.081841 | 0.081841 | 0.081841 | 0.0 | 2.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.03 Other | | 0.2725 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 134465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134465 -10.849185 -10.849185 -9.5274771 -4.1898641 5.5741625 -29.96673 -10.849185 0 134500 -10.849652 -10.849652 0.90482174 1.0946448 1.6289652 -0.0091447516 -10.849652 0 134600 -10.849718 -10.849718 -0.062776183 0.22352849 -0.73907843 0.32722139 -10.849718 0 134700 -10.849722 -10.849722 -0.069510211 -0.51831243 -0.1271833 0.4369651 -10.849722 0 134800 -10.849725 -10.849725 0.16806325 0.039778567 0.22998134 0.23442984 -10.849725 0 134900 -10.849726 -10.849726 -0.00099970672 0.0027584562 0.00013018292 -0.0058877593 -10.849726 0 135000 -10.849726 -10.849726 -8.567231e-05 -0.00062357349 0.00041135062 -4.4794052e-05 -10.849726 0 135100 -10.849726 -10.849726 -1.2116745e-05 -4.719278e-05 -9.9394993e-05 0.00011023754 -10.849726 0 135171 -10.849726 -10.849726 -3.3649345e-09 1.906599e-07 -3.410499e-08 -1.6664971e-07 -10.849726 0 Loop time of 4.27146 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8491850264 -10.8497258469 -10.8497258469 Force two-norm initial, final = 0.0827693 1.10362e-08 Force max component initial, final = 0.078696 2.38473e-09 Final line search alpha, max atom move = 0.5 1.19236e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5031 | 3.5031 | 3.5031 | 0.0 | 82.01 Neigh | 0.032162 | 0.032162 | 0.032162 | 0.0 | 0.75 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 2.90 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.51 Other | | 0.5904 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 135171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135171 -10.854931 -10.854931 -6.7833626 -6.5369917 7.5128115 -21.325908 -10.854931 0 135200 -10.855189 -10.855189 1.5732894 -2.3888309 4.1277897 2.9809094 -10.855189 0 135300 -10.855203 -10.855203 -0.57721063 -1.0227056 -0.6902974 -0.018628907 -10.855203 0 135400 -10.855208 -10.855208 -0.24215881 0.061279134 -0.48558068 -0.30217489 -10.855208 0 135500 -10.855209 -10.855209 0.1883376 0.12649765 0.28907668 0.14943846 -10.855209 0 135600 -10.855209 -10.855209 0.03657345 0.095290359 0.075759509 -0.061329517 -10.855209 0 135700 -10.855209 -10.855209 -0.00015737975 -0.00093283365 -0.0015024527 0.0019631471 -10.855209 0 135800 -10.855209 -10.855209 -5.4895267e-06 2.8178312e-06 8.8967368e-07 -2.0176085e-05 -10.855209 0 135900 -10.855209 -10.855209 3.8105485e-08 2.0522806e-06 -1.2220195e-06 -7.1594463e-07 -10.855209 0 135906 -10.855209 -10.855209 -1.5525848e-06 -7.0091382e-09 -3.6951006e-06 -9.5564461e-07 -10.855209 0 Loop time of 4.43795 on 1 procs for 735 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8549312979 -10.8552092247 -10.8552092247 Force two-norm initial, final = 0.0631564 1.17742e-08 Force max component initial, final = 0.0559832 9.69592e-09 Final line search alpha, max atom move = 0.5 4.84796e-09 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7461 | 3.7461 | 3.7461 | 0.0 | 84.41 Neigh | 0.045307 | 0.045307 | 0.045307 | 0.0 | 1.02 Comm | 0.20611 | 0.20611 | 0.20611 | 0.0 | 4.64 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.042189 | 0.042189 | 0.042189 | 0.0 | 0.95 Other | | 0.3979 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 135906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135906 -10.85798 -10.85798 -3.501248 -8.7075611 9.2235244 -11.019707 -10.85798 0 136000 -10.85806 -10.85806 0.14752114 0.097998359 0.076531446 0.26803361 -10.85806 0 136100 -10.858061 -10.858061 -0.013095429 0.14094303 -0.17534332 -0.0048859961 -10.858061 0 136200 -10.858061 -10.858061 0.021370345 0.067592233 0.072438753 -0.07591995 -10.858061 0 136300 -10.858061 -10.858061 -0.0068631708 -0.0043220701 -0.011362525 -0.0049049175 -10.858061 0 136400 -10.858061 -10.858061 -0.011457483 -0.018030313 0.0088384646 -0.0251806 -10.858061 0 136500 -10.858061 -10.858061 -4.3190586e-06 -9.1303974e-06 1.7426771e-05 -2.1253549e-05 -10.858061 0 136600 -10.858061 -10.858061 1.2613612e-05 3.8588387e-05 2.5314679e-05 -2.6062229e-05 -10.858061 0 136685 -10.858061 -10.858061 -7.0796225e-08 -3.6722666e-08 -2.4286532e-08 -1.5137948e-07 -10.858061 0 Loop time of 4.70969 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 = -10.8579801375 -10.8580612908 -10.8580612908 Force two-norm initial, final = 0.0446525 6.75766e-10 Force max component initial, final = 0.028921 3.97318e-10 Final line search alpha, max atom move = 1 3.97318e-10 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0371 | 4.0371 | 4.0371 | 0.0 | 85.72 Neigh | 0.044275 | 0.044275 | 0.044275 | 0.0 | 0.94 Comm | 0.18734 | 0.18734 | 0.18734 | 0.0 | 3.98 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.03 Other | | 0.4392 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 136685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136685 -10.858266 -10.858266 -0.23468942 -10.277494 10.318768 -0.74534209 -10.858266 0 136700 -10.858277 -10.858277 -0.1824387 -1.0202435 -0.42875237 0.90167979 -10.858277 0 136800 -10.858278 -10.858278 -0.051923712 -0.11878175 -0.096082561 0.059093174 -10.858278 0 136900 -10.858278 -10.858278 -0.042950702 -0.04205515 -0.029906907 -0.056890049 -10.858278 0 137000 -10.858278 -10.858278 -0.0012259688 -0.00091415278 0.0010936541 -0.0038574076 -10.858278 0 137053 -10.858278 -10.858278 -0.0011076198 -0.00088737128 -0.0010572157 -0.0013782724 -10.858278 0 Loop time of 2.19813 on 1 procs for 368 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 = -10.8582664079 -10.8582778473 -10.8582778473 Force two-norm initial, final = 0.0383078 5.71696e-06 Force max component initial, final = 0.0270781 3.61682e-06 Final line search alpha, max atom move = 1 3.61682e-06 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8619 | 1.8619 | 1.8619 | 0.0 | 84.70 Neigh | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.98 Comm | 0.070133 | 0.070133 | 0.070133 | 0.0 | 3.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.2438 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 137053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137053 -10.855636 -10.855636 3.3981062 0.51526282 -0.79042136 10.469477 -10.855636 0 137100 -10.855696 -10.855696 -0.033935551 -0.050116336 -0.034975581 -0.016714737 -10.855696 0 137200 -10.855697 -10.855697 0.022927242 0.00969529 0.064363229 -0.005276793 -10.855697 0 137300 -10.855697 -10.855697 0.032846602 0.0017139417 0.038563264 0.058262599 -10.855697 0 137400 -10.855697 -10.855697 -0.0001196881 -7.6845705e-05 -0.0007521971 0.00046997852 -10.855697 0 137500 -10.855697 -10.855697 -6.2223374e-05 8.6902792e-05 -0.0001986616 -7.491131e-05 -10.855697 0 137600 -10.855697 -10.855697 1.6986741e-05 1.655118e-05 3.4388194e-06 3.0970222e-05 -10.855697 0 137700 -10.855697 -10.855697 -1.5106791e-05 -3.8141956e-05 1.6145669e-05 -2.3324085e-05 -10.855697 0 137759 -10.855697 -10.855697 2.6152466e-09 1.6191251e-08 -8.2219705e-09 -1.2354079e-10 -10.855697 0 Loop time of 4.24043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8556358168 -10.8556969598 -10.8556969598 Force two-norm initial, final = 0.0283351 1.55339e-09 Force max component initial, final = 0.0274734 3.03792e-10 Final line search alpha, max atom move = 0.5 1.51896e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.754 | 3.754 | 3.754 | 0.0 | 88.53 Neigh | 0.0043614 | 0.0043614 | 0.0043614 | 0.0 | 0.10 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 4.44 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.017658 | 0.017658 | 0.017658 | 0.0 | 0.42 Other | | 0.2758 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 137759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137759 -10.853195 -10.853195 3.3491041 -10.262144 10.099188 10.210268 -10.853195 0 137800 -10.853258 -10.853258 -0.35260547 0.91434127 -0.45112716 -1.5210305 -10.853258 0 137900 -10.853261 -10.853261 -0.0010066916 -0.00056191133 -0.0056661237 0.0032079602 -10.853261 0 138000 -10.853261 -10.853261 0.0022822085 0.0034537111 0.0010115931 0.0023813213 -10.853261 0 138049 -10.853261 -10.853261 5.7656495e-05 -0.00046866608 0.00050990478 0.00013173078 -10.853261 0 Loop time of 1.76943 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8531950539 -10.8532607695 -10.8532607695 Force two-norm initial, final = 0.046764 2.56093e-06 Force max component initial, final = 0.0269323 1.33807e-06 Final line search alpha, max atom move = 1 1.33807e-06 Iterations, force evaluations = 290 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 84.90 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 1.39 Comm | 0.05149 | 0.05149 | 0.05149 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.03 Other | | 0.1905 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 138049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138049 -10.849477 -10.849477 4.9340868 -10.235933 9.6288169 15.409377 -10.849477 0 138100 -10.8496 -10.8496 0.42248663 1.2696152 -0.40468348 0.40252817 -10.8496 0 138200 -10.849608 -10.849608 0.0055873554 -0.33868021 0.27776521 0.077677067 -10.849608 0 138300 -10.84961 -10.84961 0.040843882 -0.066702062 0.15355472 0.035678987 -10.84961 0 138400 -10.84961 -10.84961 -0.0014295526 -0.0088416341 -0.0029847288 0.0075377053 -10.84961 0 138500 -10.84961 -10.84961 0.013277323 0.018180203 -0.0040093361 0.025661101 -10.84961 0 138600 -10.84961 -10.84961 0.0012714664 0.003761821 0.00042246948 -0.0003698914 -10.84961 0 138700 -10.84961 -10.84961 -0.00033081205 -0.00024370461 -9.7249159e-05 -0.00065148238 -10.84961 0 138800 -10.84961 -10.84961 -0.00018730224 -8.3658908e-05 -0.0002861478 -0.0001921 -10.84961 0 138900 -10.84961 -10.84961 -2.7512019e-06 -7.4349617e-06 3.4614295e-06 -4.2800733e-06 -10.84961 0 139000 -10.84961 -10.84961 -1.3225925e-08 -8.9500919e-08 7.6659637e-08 -2.6836492e-08 -10.84961 0 139089 -10.84961 -10.84961 -9.9555035e-10 1.2562364e-10 -1.9235491e-09 -1.1887256e-09 -10.84961 0 Loop time of 6.24777 on 1 procs for 1040 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 = -10.8494765731 -10.8496096876 -10.8496096876 Force two-norm initial, final = 0.0555453 7.09708e-12 Force max component initial, final = 0.0404453 5.04873e-12 Final line search alpha, max atom move = 1 5.04873e-12 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4085 | 5.4085 | 5.4085 | 0.0 | 86.57 Neigh | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.38 Comm | 0.25281 | 0.25281 | 0.25281 | 0.0 | 4.05 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.03 Other | | 0.5604 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 139089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139089 -10.845361 -10.845361 5.4438688 -9.6820616 8.5427887 17.470879 -10.845361 0 139100 -10.845495 -10.845495 -1.8246712 -4.214879 -2.9189961 1.6598616 -10.845495 0 139200 -10.845526 -10.845526 -0.018141046 -0.012157422 -0.023551471 -0.018714246 -10.845526 0 139300 -10.845526 -10.845526 -0.0075603036 -0.0010953731 -0.010834258 -0.01075128 -10.845526 0 139400 -10.845526 -10.845526 -0.00010976187 -3.1378863e-05 -2.3900068e-05 -0.00027400667 -10.845526 0 139500 -10.845526 -10.845526 2.463302e-05 2.8989607e-05 2.0759163e-05 2.4150289e-05 -10.845526 0 139600 -10.845526 -10.845526 6.9009844e-07 1.4127242e-06 -3.5721536e-07 1.0147865e-06 -10.845526 0 139687 -10.845526 -10.845526 1.0553559e-08 -1.4952213e-09 2.250633e-08 1.0649569e-08 -10.845526 0 Loop time of 3.6205 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453610283 -10.8455260636 -10.8455260636 Force two-norm initial, final = 0.0580032 9.64469e-11 Force max component initial, final = 0.0458639 5.90861e-11 Final line search alpha, max atom move = 0.5 2.95431e-11 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1283 | 3.1283 | 3.1283 | 0.0 | 86.40 Neigh | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.60 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 3.30 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.59 Other | | 0.3296 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 139687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139687 -10.841483 -10.841483 5.2448302 -8.3797035 7.1421991 16.971995 -10.841483 0 139700 -10.841606 -10.841606 -0.030614169 0.29438243 -0.035476161 -0.35074878 -10.841606 0 139800 -10.841636 -10.841636 -0.031163823 0.21607168 -0.74410775 0.4345446 -10.841636 0 139900 -10.841636 -10.841636 -0.00054928937 -0.016255418 -0.018350556 0.032958106 -10.841636 0 140000 -10.841636 -10.841636 -0.0076636766 -0.075495799 0.016375216 0.036129553 -10.841636 0 140100 -10.841636 -10.841636 -0.0017294735 -0.018302293 -0.020905572 0.034019444 -10.841636 0 140200 -10.841636 -10.841636 -0.0052132709 -0.01517146 -0.0047445321 0.0042761793 -10.841636 0 140300 -10.841636 -10.841636 -0.009915676 -0.0088732567 -0.017980286 -0.0028934854 -10.841636 0 140400 -10.841636 -10.841636 -0.0061702275 -0.0064463926 -0.0065761414 -0.0054881485 -10.841636 0 140500 -10.841636 -10.841636 -0.00034637858 -0.00039925859 -0.0003397307 -0.00030014644 -10.841636 0 140589 -10.841636 -10.841636 0.00048832953 0.00035211013 0.00034170503 0.00077117344 -10.841636 0 Loop time of 5.42363 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 = -10.8414825905 -10.8416364195 -10.8416364195 Force two-norm initial, final = 0.054092 2.85248e-06 Force max component initial, final = 0.0445627 2.02469e-06 Final line search alpha, max atom move = 1 2.02469e-06 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8038 | 4.8038 | 4.8038 | 0.0 | 88.57 Neigh | 0.0032098 | 0.0032098 | 0.0032098 | 0.0 | 0.06 Comm | 0.089259 | 0.089259 | 0.089259 | 0.0 | 1.65 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.03 Other | | 0.5252 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 140589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140589 -10.838247 -10.838247 4.6484318 -6.3462844 5.5994066 14.692173 -10.838247 0 140600 -10.838339 -10.838339 -1.784913 -5.0165898 0.050423402 -0.38857264 -10.838339 0 140700 -10.83836 -10.83836 -0.21480001 -0.080606322 0.29136025 -0.85515395 -10.83836 0 140800 -10.838362 -10.838362 -0.10873512 -0.10756983 -0.15047163 -0.068163886 -10.838362 0 140900 -10.838362 -10.838362 -0.040042917 0.03780765 -0.050219761 -0.10771664 -10.838362 0 141000 -10.838363 -10.838363 -0.0078953699 -0.0084359033 -0.013540164 -0.0017100423 -10.838363 0 141100 -10.838363 -10.838363 -0.00043626803 -0.00026573117 -0.0011721628 0.00012908983 -10.838363 0 141200 -10.838363 -10.838363 -3.2685604e-06 7.7765904e-06 -3.8363611e-06 -1.3745911e-05 -10.838363 0 141289 -10.838363 -10.838363 3.0840937e-06 4.9037346e-06 -4.4328783e-06 8.7814248e-06 -10.838363 0 Loop time of 4.23686 on 1 procs for 700 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 = -10.8382474662 -10.8383627881 -10.8383627881 Force two-norm initial, final = 0.045393 3.06128e-08 Force max component initial, final = 0.0385841 2.30603e-08 Final line search alpha, max atom move = 1 2.30603e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7656 | 3.7656 | 3.7656 | 0.0 | 88.88 Neigh | 0.022549 | 0.022549 | 0.022549 | 0.0 | 0.53 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 2.89 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.03 Other | | 0.3245 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 141289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141289 -10.83588 -10.83588 3.6960813 -4.1065758 4.0188011 11.176019 -10.83588 0 141300 -10.835935 -10.835935 -0.018804393 -0.70837462 -0.42467086 1.0766323 -10.835935 0 141400 -10.835947 -10.835947 -0.44067161 -0.58875531 -0.42278094 -0.31047857 -10.835947 0 141500 -10.835948 -10.835948 0.10099615 0.10987554 -0.023183327 0.21629624 -10.835948 0 141600 -10.835948 -10.835948 -0.1058323 -0.11163483 -0.078161017 -0.12770106 -10.835948 0 141700 -10.835948 -10.835948 -0.0015721104 -0.0036441634 -0.019153219 0.018081051 -10.835948 0 141800 -10.835948 -10.835948 0.0039272596 0.0020697772 0.006124558 0.0035874437 -10.835948 0 141900 -10.835948 -10.835948 -0.00021767199 0.00078029626 -0.00081030459 -0.00062300763 -10.835948 0 141941 -10.835948 -10.835948 -0.00050734862 0.00030170188 -0.0002246405 -0.0015991072 -10.835948 0 Loop time of 3.93331 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 = -10.8358804557 -10.8359484634 -10.8359484634 Force two-norm initial, final = 0.0336936 4.42929e-06 Force max component initial, final = 0.0293552 4.20013e-06 Final line search alpha, max atom move = 1 4.20013e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2938 | 3.2938 | 3.2938 | 0.0 | 83.74 Neigh | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.06 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 3.70 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.55 Other | | 0.4697 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 141941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141941 -10.834478 -10.834478 2.403155 -2.1230453 2.4598277 6.8726826 -10.834478 0 142000 -10.834504 -10.834504 0.40939657 0.3909614 0.27413881 0.56308951 -10.834504 0 142100 -10.834506 -10.834506 -0.1766256 -0.10161183 -0.21450351 -0.21376147 -10.834506 0 142200 -10.834506 -10.834506 0.0091651556 -0.0063619941 -9.813492e-05 0.033955596 -10.834506 0 142300 -10.834506 -10.834506 -0.017753727 -0.023730104 -0.010977298 -0.018553778 -10.834506 0 142400 -10.834506 -10.834506 0.00037722788 -0.00053005098 0.0012011736 0.00046056101 -10.834506 0 142474 -10.834506 -10.834506 0.00028701139 0.0003464044 0.0003546616 0.00015996816 -10.834506 0 Loop time of 3.2288 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 = -10.8344783181 -10.8345058557 -10.8345058557 Force two-norm initial, final = 0.0204345 1.41585e-06 Force max component initial, final = 0.0180545 9.31764e-07 Final line search alpha, max atom move = 1 9.31764e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8376 | 2.8376 | 2.8376 | 0.0 | 87.88 Neigh | 0.019631 | 0.019631 | 0.019631 | 0.0 | 0.61 Comm | 0.072133 | 0.072133 | 0.072133 | 0.0 | 2.23 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.03 Other | | 0.2982 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 142474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142474 -10.834058 -10.834058 0.7834957 -0.78552863 0.90460029 2.2314154 -10.834058 0 142500 -10.834062 -10.834062 0.096606299 0.091761368 0.048369722 0.14968781 -10.834062 0 142600 -10.834062 -10.834062 -0.12898387 -0.11366677 -0.14952656 -0.12375828 -10.834062 0 142700 -10.834062 -10.834062 0.0563192 0.083235576 0.070924614 0.014797408 -10.834062 0 142800 -10.834062 -10.834062 -0.013358544 -0.035579972 -0.019232035 0.014736376 -10.834062 0 142884 -10.834062 -10.834062 0.00019995068 9.4854217e-05 0.00021105431 0.00029394352 -10.834062 0 Loop time of 2.47085 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 = -10.8340578329 -10.8340620936 -10.8340620936 Force two-norm initial, final = 0.00688035 1.17585e-06 Force max component initial, final = 0.00586247 7.72258e-07 Final line search alpha, max atom move = 1 7.72258e-07 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1331 | 2.1331 | 2.1331 | 0.0 | 86.33 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.04 Comm | 0.096019 | 0.096019 | 0.096019 | 0.0 | 3.89 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.03 Other | | 0.2397 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142884 -10.834607 -10.834607 -0.86600872 0.27917684 -0.62486254 -2.2523405 -10.834607 0 142900 -10.83461 -10.83461 -0.40721606 -0.18108728 -0.66949236 -0.37106854 -10.83461 0 143000 -10.83461 -10.83461 -0.072395673 -0.10223716 -0.082421774 -0.032528089 -10.83461 0 143100 -10.83461 -10.83461 0.0019197529 0.0050484983 0.01019099 -0.0094802296 -10.83461 0 143200 -10.83461 -10.83461 0.007180091 0.0046044772 0.0056863871 0.011249409 -10.83461 0 143282 -10.83461 -10.83461 -9.7840984e-07 2.4218611e-05 1.1916146e-05 -3.9069986e-05 -10.83461 0 Loop time of 2.37953 on 1 procs for 398 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8346074414 -10.8346104777 -10.8346104777 Force two-norm initial, final = 0.00633328 2.00326e-07 Force max component initial, final = 0.00591762 1.0265e-07 Final line search alpha, max atom move = 0.5 5.13248e-08 Iterations, force evaluations = 398 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 87.76 Neigh | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.05 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 0.59 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.2752 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143282 -10.836104 -10.836104 -2.2641856 1.6567662 -2.1071149 -6.3422081 -10.836104 0 143300 -10.836123 -10.836123 0.47742451 0.35812985 -0.15528745 1.2294311 -10.836123 0 143400 -10.836126 -10.836126 -0.017870406 -0.0074551332 -0.011645727 -0.034510357 -10.836126 0 143500 -10.836126 -10.836126 0.0015874041 0.0010900945 0.00094377599 0.0027283419 -10.836126 0 143600 -10.836126 -10.836126 -8.6126524e-05 -7.0346983e-05 -5.4266335e-05 -0.00013376625 -10.836126 0 143647 -10.836126 -10.836126 -8.2851021e-07 1.5121919e-07 -2.1177732e-06 -5.1897659e-07 -10.836126 0 Loop time of 2.19445 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8361036394 -10.8361259029 -10.8361259029 Force two-norm initial, final = 0.018479 4.67297e-08 Force max component initial, final = 0.0166625 1.15447e-08 Final line search alpha, max atom move = 0.5 5.77236e-09 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8241 | 1.8241 | 1.8241 | 0.0 | 83.12 Neigh | 0.023606 | 0.023606 | 0.023606 | 0.0 | 1.08 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 5.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.03 Other | | 0.2187 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 143647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143647 -10.838497 -10.838497 -3.2872779 3.6114833 -3.5183555 -9.9549615 -10.838497 0 143700 -10.838549 -10.838549 -0.34315361 0.086146162 -0.82755939 -0.2880476 -10.838549 0 143800 -10.838553 -10.838553 -0.12470882 0.11701918 -0.30073223 -0.19041341 -10.838553 0 143900 -10.838554 -10.838554 -0.021537706 0.046907429 -0.085498043 -0.026022502 -10.838554 0 144000 -10.838554 -10.838554 -0.0067118252 -0.038176538 0.061964616 -0.043923554 -10.838554 0 144100 -10.838554 -10.838554 0.0013135509 -0.011629183 0.0058895548 0.0096802812 -10.838554 0 144200 -10.838554 -10.838554 0.0019990025 0.00077059028 -2.6645676e-05 0.0052530628 -10.838554 0 144300 -10.838554 -10.838554 0.00035798502 0.0019223344 -0.0013102254 0.00046184605 -10.838554 0 144353 -10.838554 -10.838554 -5.550576e-07 1.9395165e-06 -7.5655037e-07 -2.848139e-06 -10.838554 0 Loop time of 4.26729 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8384972358 -10.8385536385 -10.8385536385 Force two-norm initial, final = 0.0299261 4.44007e-07 Force max component initial, final = 0.0261518 9.61654e-08 Final line search alpha, max atom move = 0.5 4.80827e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6697 | 3.6697 | 3.6697 | 0.0 | 86.00 Neigh | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.61 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 2.98 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.51 Other | | 0.4224 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 144353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144353 -10.841682 -10.841682 -4.0719731 5.6979188 -4.895092 -13.018746 -10.841682 0 144400 -10.841776 -10.841776 -0.46789271 -0.21512177 0.087832851 -1.2763892 -10.841776 0 144500 -10.841781 -10.841781 0.056128344 0.067290302 0.15550059 -0.054405858 -10.841781 0 144600 -10.841781 -10.841781 -0.0020210908 -0.011388731 0.0022896386 0.0030358204 -10.841781 0 144700 -10.841781 -10.841781 0.0084150556 0.010565477 -0.0021274147 0.016807104 -10.841781 0 144800 -10.841781 -10.841781 1.4201654e-05 -0.00010893098 0.001567805 -0.0014162691 -10.841781 0 144900 -10.841781 -10.841781 0.0012918088 -0.0002318926 0.0035507866 0.00055653242 -10.841781 0 145000 -10.841781 -10.841781 0.00036957055 0.00027310446 0.00050918248 0.0003264247 -10.841781 0 145011 -10.841781 -10.841781 0.00022036622 0.00029836218 0.00011682293 0.00024591355 -10.841781 0 Loop time of 3.99087 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 = -10.8416822851 -10.8417806111 -10.8417806111 Force two-norm initial, final = 0.0402641 1.10058e-06 Force max component initial, final = 0.034196 7.83491e-07 Final line search alpha, max atom move = 1 7.83491e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4515 | 3.4515 | 3.4515 | 0.0 | 86.48 Neigh | 0.067685 | 0.067685 | 0.067685 | 0.0 | 1.70 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 4.99 Output | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.52 Modify | 0.042184 | 0.042184 | 0.042184 | 0.0 | 1.06 Other | | 0.2098 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 145011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145011 -10.845466 -10.845466 -4.6963962 7.4911994 -6.2486277 -15.33176 -10.845466 0 145100 -10.845603 -10.845603 0.010427162 -0.59441823 0.42908845 0.19661126 -10.845603 0 145200 -10.845604 -10.845604 -0.011710351 0.0026218781 -0.0039907869 -0.033762145 -10.845604 0 145300 -10.845604 -10.845604 0.0030290507 -0.0039403869 -0.00072229049 0.013749829 -10.845604 0 145400 -10.845604 -10.845604 0.0011824021 0.0008176182 0.00099603951 0.0017335486 -10.845604 0 145500 -10.845604 -10.845604 5.0777393e-05 -1.2286777e-05 -4.30502e-05 0.00020766916 -10.845604 0 145600 -10.845604 -10.845604 -2.8340926e-05 -1.8922438e-05 -2.1735835e-05 -4.4364505e-05 -10.845604 0 145605 -10.845604 -10.845604 3.172154e-05 8.8645519e-05 5.8747643e-05 -5.2228543e-05 -10.845604 0 Loop time of 3.57605 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8454663421 -10.8456038253 -10.8456038253 Force two-norm initial, final = 0.0486164 3.13247e-07 Force max component initial, final = 0.0402652 2.32727e-07 Final line search alpha, max atom move = 1 2.32727e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0749 | 3.0749 | 3.0749 | 0.0 | 85.99 Neigh | 0.0032511 | 0.0032511 | 0.0032511 | 0.0 | 0.09 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 4.35 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.03 Other | | 0.3408 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 145605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145605 -10.849518 -10.849518 -5.0593505 8.6702868 -7.5383884 -16.30995 -10.849518 0 145700 -10.849673 -10.849673 -0.001270086 -0.16196879 0.17758647 -0.019427936 -10.849673 0 145800 -10.849674 -10.849674 0.027642238 0.0222203 0.018915016 0.041791398 -10.849674 0 145900 -10.849674 -10.849674 -0.015376634 -0.033418773 -0.0034574589 -0.0092536713 -10.849674 0 146000 -10.849674 -10.849674 0.013274538 0.009070156 0.013186316 0.017567143 -10.849674 0 146100 -10.849674 -10.849674 -0.0035976608 -0.012624543 -0.0072237422 0.0090553033 -10.849674 0 146200 -10.849674 -10.849674 -0.0069575086 -0.0028742625 -0.00604079 -0.011957473 -10.849674 0 146300 -10.849674 -10.849674 0.0019230423 0.0046234381 0.0029008094 -0.0017551206 -10.849674 0 146358 -10.849674 -10.849674 -0.00028260189 -0.00016414796 -4.2747218e-05 -0.00064091049 -10.849674 0 Loop time of 4.53676 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 = -10.8495177305 -10.8496744644 -10.8496744644 Force two-norm initial, final = 0.0532976 1.93902e-06 Force max component initial, final = 0.0428265 1.68303e-06 Final line search alpha, max atom move = 1 1.68303e-06 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7597 | 3.7597 | 3.7597 | 0.0 | 82.87 Neigh | 0.043994 | 0.043994 | 0.043994 | 0.0 | 0.97 Comm | 0.1899 | 0.1899 | 0.1899 | 0.0 | 4.19 Output | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.45 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.03 Other | | 0.5212 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 146358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146358 -10.853307 -10.853307 -4.8817147 9.2565976 -8.6867682 -15.214974 -10.853307 0 146400 -10.853439 -10.853439 0.56060652 0.61823437 0.44613113 0.61745406 -10.853439 0 146500 -10.853445 -10.853445 0.015849817 0.081422165 -0.046016699 0.012143986 -10.853445 0 146600 -10.853446 -10.853446 -0.088054724 0.0042111095 -0.10047113 -0.16790415 -10.853446 0 146700 -10.853446 -10.853446 0.015530099 0.026863364 0.0086556442 0.011071288 -10.853446 0 146800 -10.853446 -10.853446 0.00079412946 0.021514445 -0.019669937 0.00053788044 -10.853446 0 146900 -10.853446 -10.853446 0.0026753131 0.0032542852 0.0081640656 -0.0033924114 -10.853446 0 147000 -10.853446 -10.853446 0.0052267356 -0.0058788017 0.016996001 0.004563007 -10.853446 0 147100 -10.853446 -10.853446 -0.00038764441 -0.00049740576 -0.00039997339 -0.00026555408 -10.853446 0 147200 -10.853446 -10.853446 -6.9797871e-05 -6.2174502e-05 -0.00015177162 4.5525073e-06 -10.853446 0 147300 -10.853446 -10.853446 -9.2614802e-07 1.0456456e-06 -2.4113049e-06 -1.4127849e-06 -10.853446 0 147320 -10.853446 -10.853446 8.9193572e-06 1.309768e-05 1.3109819e-05 5.5057257e-07 -10.853446 0 Loop time of 5.79247 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8533074204 -10.8534456593 -10.8534456593 Force two-norm initial, final = 0.0528195 4.98695e-08 Force max component initial, final = 0.0399436 3.44165e-08 Final line search alpha, max atom move = 1 3.44165e-08 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8625 | 4.8625 | 4.8625 | 0.0 | 83.94 Neigh | 0.019558 | 0.019558 | 0.019558 | 0.0 | 0.34 Comm | 0.2459 | 0.2459 | 0.2459 | 0.0 | 4.25 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.36 Modify | 0.042634 | 0.042634 | 0.042634 | 0.0 | 0.74 Other | | 0.6012 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 147320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147320 -10.856106 -10.856106 -3.7088882 9.5642317 -9.4679723 -11.222924 -10.856106 0 147400 -10.856184 -10.856184 0.20124715 0.090877754 0.35055884 0.16230484 -10.856184 0 147500 -10.856185 -10.856185 0.022262314 0.031052776 0.022380147 0.013354019 -10.856185 0 147600 -10.856185 -10.856185 0.0088910863 0.013367733 0.0097158633 0.0035896625 -10.856185 0 147700 -10.856185 -10.856185 0.007256358 0.01129087 0.0040794236 0.0063987801 -10.856185 0 147800 -10.856185 -10.856185 -0.00033566471 0.0024429684 -0.0015264974 -0.0019234651 -10.856185 0 147817 -10.856185 -10.856185 -0.0016253076 -0.00074295902 -0.0029706948 -0.0011622691 -10.856185 0 Loop time of 3.0182 on 1 procs for 497 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8561055431 -10.8561849964 -10.8561849964 Force two-norm initial, final = 0.0464985 8.95531e-06 Force max component initial, final = 0.0294581 7.7981e-06 Final line search alpha, max atom move = 1 7.7981e-06 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 86.00 Neigh | 0.023689 | 0.023689 | 0.023689 | 0.0 | 0.78 Comm | 0.074949 | 0.074949 | 0.074949 | 0.0 | 2.48 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.71 Other | | 0.3026 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 147817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147817 -10.857075 -10.857075 -1.3324746 9.6035719 -9.7396982 -3.8612975 -10.857075 0 147900 -10.857093 -10.857093 0.034802407 0.069478632 0.042144093 -0.0072155036 -10.857093 0 148000 -10.857093 -10.857093 -0.049181209 -0.03678735 -0.061775416 -0.04898086 -10.857093 0 148100 -10.857093 -10.857093 0.0093984941 0.013874993 -0.011950102 0.026270591 -10.857093 0 148200 -10.857093 -10.857093 0.00066597939 0.00058479829 -0.00031266079 0.0017258007 -10.857093 0 148300 -10.857093 -10.857093 -0.00024598663 -0.00047682573 -0.00023216381 -2.8970364e-05 -10.857093 0 148306 -10.857093 -10.857093 1.6078414e-05 -9.1243071e-06 1.3251629e-05 4.4107919e-05 -10.857093 0 Loop time of 2.94466 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 = -10.8570747158 -10.8570931463 -10.8570931463 Force two-norm initial, final = 0.0374054 1.52597e-07 Force max component initial, final = 0.0255615 1.15762e-07 Final line search alpha, max atom move = 1 1.15762e-07 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4609 | 2.4609 | 2.4609 | 0.0 | 83.57 Neigh | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.59 Comm | 0.078466 | 0.078466 | 0.078466 | 0.0 | 2.66 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.03 Other | | 0.3868 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 148306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148306 -10.855505 -10.855505 2.0267236 8.9333416 -9.2860495 6.4328786 -10.855505 0 148400 -10.855538 -10.855538 0.055657773 -0.027974338 0.073944969 0.12100269 -10.855538 0 148500 -10.855538 -10.855538 -0.0074491002 -0.0015239498 -0.005731597 -0.015091754 -10.855538 0 148600 -10.855538 -10.855538 -0.00180511 -0.0059290779 -0.002829087 0.0033428349 -10.855538 0 148700 -10.855538 -10.855538 0.00010648184 8.0029464e-05 0.00037304915 -0.00013363309 -10.855538 0 148800 -10.855538 -10.855538 3.6209478e-05 -0.00029795259 0.00024144736 0.00016513367 -10.855538 0 148900 -10.855538 -10.855538 -2.8198799e-07 -3.0998306e-07 -2.1377793e-07 -3.2220297e-07 -10.855538 0 148982 -10.855538 -10.855538 5.4294521e-07 6.6182079e-07 2.629174e-07 7.0409742e-07 -10.855538 0 Loop time of 4.09558 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.855505329 -10.8555383756 -10.8555383756 Force two-norm initial, final = 0.0380462 2.63906e-09 Force max component initial, final = 0.0243698 1.84773e-09 Final line search alpha, max atom move = 1 1.84773e-09 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4913 | 3.4913 | 3.4913 | 0.0 | 85.25 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.60 Comm | 0.20353 | 0.20353 | 0.20353 | 0.0 | 4.97 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.3744 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 148982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148982 -10.851121 -10.851121 5.8754288 7.4430535 -8.0695255 18.252759 -10.851121 0 149000 -10.851281 -10.851281 -1.0262471 -0.36664811 -2.0613835 -0.6507096 -10.851281 0 149100 -10.851305 -10.851305 0.00041428075 0.037694344 -0.047325208 0.010873707 -10.851305 0 149200 -10.851305 -10.851305 -0.010193737 -0.031433016 -0.063310358 0.064162162 -10.851305 0 149300 -10.851305 -10.851305 0.0016116041 -0.013024153 0.014859091 0.0029998745 -10.851305 0 149400 -10.851305 -10.851305 -0.0011755675 -0.01005276 0.00029320832 0.0062328492 -10.851305 0 149478 -10.851305 -10.851305 -0.00025126141 -0.0002305895 -0.00024838763 -0.00027480709 -10.851305 0 Loop time of 3.01861 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 = -10.8511210191 -10.8513054514 -10.8513054514 Force two-norm initial, final = 0.0570234 1.3275e-06 Force max component initial, final = 0.0479048 7.21173e-07 Final line search alpha, max atom move = 1 7.21173e-07 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6269 | 2.6269 | 2.6269 | 0.0 | 87.02 Neigh | 0.0054452 | 0.0054452 | 0.0054452 | 0.0 | 0.18 Comm | 0.058755 | 0.058755 | 0.058755 | 0.0 | 1.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.03 Other | | 0.3263 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 149478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149478 -10.844266 -10.844266 9.4650252 5.264211 -6.3747899 29.505654 -10.844266 0 149500 -10.844657 -10.844657 0.9979596 -1.2812815 2.2615952 2.0135651 -10.844657 0 149600 -10.844705 -10.844705 -0.40077224 -0.82047416 -0.23192055 -0.14992203 -10.844705 0 149700 -10.844709 -10.844709 -0.17264922 -0.44371111 -0.16278839 0.08855184 -10.844709 0 149800 -10.844711 -10.844711 0.39770179 0.19562701 0.30452595 0.6929524 -10.844711 0 149900 -10.844713 -10.844713 0.019916366 0.024039331 0.050138393 -0.014428625 -10.844713 0 150000 -10.844713 -10.844713 -0.005968208 -0.008882789 -0.0015506898 -0.0074711452 -10.844713 0 150100 -10.844713 -10.844713 0.001843588 0.0032496157 -0.00095772251 0.0032388709 -10.844713 0 150189 -10.844713 -10.844713 -7.7685179e-08 -5.3359833e-07 6.7824639e-08 2.3271815e-07 -10.844713 0 Loop time of 4.33566 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8442656235 -10.8447134132 -10.8447134132 Force two-norm initial, final = 0.0824068 2.39979e-08 Force max component initial, final = 0.0774535 4.63351e-09 Final line search alpha, max atom move = 0.5 2.31676e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.657 | 3.657 | 3.657 | 0.0 | 84.35 Neigh | 0.081064 | 0.081064 | 0.081064 | 0.0 | 1.87 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 3.88 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.03 Other | | 0.4275 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 150189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150189 -10.83576 -10.83576 12.156684 2.8045925 -4.5757788 38.241238 -10.83576 0 150200 -10.836341 -10.836341 -0.26287378 0.47801539 -0.13944632 -1.1271904 -10.836341 0 150300 -10.836478 -10.836478 0.32448908 0.52696694 0.094666737 0.35183358 -10.836478 0 150400 -10.836478 -10.836478 0.0084319946 -0.0091775159 -0.056605768 0.091079268 -10.836478 0 150500 -10.836478 -10.836478 -0.0061446571 -0.0089289488 -0.0056618495 -0.003843173 -10.836478 0 150600 -10.836478 -10.836478 -0.0015156336 -0.001211704 -0.0010851001 -0.0022500966 -10.836478 0 150700 -10.836478 -10.836478 1.0978722e-05 1.013777e-05 1.2704862e-05 1.0093536e-05 -10.836478 0 150800 -10.836478 -10.836478 -3.9265171e-07 -9.7433355e-07 -7.424343e-07 5.3881273e-07 -10.836478 0 150833 -10.836478 -10.836478 -2.5695417e-07 -3.0123812e-07 -2.9084583e-07 -1.7877855e-07 -10.836478 0 Loop time of 3.95712 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 = -10.8357603975 -10.8364782191 -10.8364782191 Force two-norm initial, final = 0.103962 1.60139e-09 Force max component initial, final = 0.100417 7.91423e-10 Final line search alpha, max atom move = 1 7.91423e-10 Iterations, force evaluations = 644 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3617 | 3.3617 | 3.3617 | 0.0 | 84.95 Neigh | 0.048195 | 0.048195 | 0.048195 | 0.0 | 1.22 Comm | 0.13802 | 0.13802 | 0.13802 | 0.0 | 3.49 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.042084 | 0.042084 | 0.042084 | 0.0 | 1.06 Other | | 0.3669 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150833 -10.826544 -10.826544 13.725061 0.5772911 -3.0013201 43.599213 -10.826544 0 150900 -10.827434 -10.827434 0.285811 0.28188403 0.28426774 0.29128124 -10.827434 0 151000 -10.827444 -10.827444 -0.010844987 -0.059027442 0.054268824 -0.027776343 -10.827444 0 151100 -10.827444 -10.827444 0.0039542287 0.0068154973 0.0016683386 0.0033788502 -10.827444 0 151200 -10.827444 -10.827444 0.00043390598 0.00043559666 0.00045272431 0.00041339695 -10.827444 0 151300 -10.827444 -10.827444 -0.00059613736 -0.00064260266 -0.00065055075 -0.00049525866 -10.827444 0 151400 -10.827444 -10.827444 -1.1360332e-05 -2.6934605e-05 -2.9502579e-05 2.2356187e-05 -10.827444 0 151500 -10.827444 -10.827444 2.0445162e-06 -8.3539018e-07 -1.2576479e-06 8.2265867e-06 -10.827444 0 151545 -10.827444 -10.827444 -2.6680188e-06 -2.7754148e-06 -2.6176433e-06 -2.6109983e-06 -10.827444 0 Loop time of 4.35746 on 1 procs for 712 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 = -10.8265444609 -10.8274442803 -10.8274442803 Force two-norm initial, final = 0.117662 1.52292e-08 Force max component initial, final = 0.114535 7.29562e-09 Final line search alpha, max atom move = 1 7.29562e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7297 | 3.7297 | 3.7297 | 0.0 | 85.59 Neigh | 0.075279 | 0.075279 | 0.075279 | 0.0 | 1.73 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 2.84 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.03 Other | | 0.4271 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151545 -10.817414 -10.817414 14.289752 -1.0383743 -1.8254564 45.733088 -10.817414 0 151600 -10.818327 -10.818327 -2.309201 -1.7016342 -0.75127948 -4.4746893 -10.818327 0 151700 -10.81837 -10.81837 -0.023096241 0.23847041 -0.48534231 0.17758318 -10.81837 0 151800 -10.818374 -10.818374 -0.059608073 -0.24490649 -0.06534565 0.13142792 -10.818374 0 151900 -10.818374 -10.818374 -0.22251938 -0.29008693 -0.19328031 -0.18419091 -10.818374 0 152000 -10.818375 -10.818375 -0.077909846 -0.053079549 0.0047962564 -0.18544624 -10.818375 0 152100 -10.818375 -10.818375 -0.0084083904 -0.00022189422 -0.027724393 0.0027211161 -10.818375 0 152200 -10.818375 -10.818375 3.1706713e-05 4.6449476e-06 4.1272927e-05 4.9202265e-05 -10.818375 0 152252 -10.818375 -10.818375 -9.9601536e-08 -2.8209851e-07 -1.2514753e-07 1.0844143e-07 -10.818375 0 Loop time of 4.33359 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8174137105 -10.8183746217 -10.8183746217 Force two-norm initial, final = 0.123182 2.4919e-08 Force max component initial, final = 0.120201 6.11028e-09 Final line search alpha, max atom move = 0.5 3.05514e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.769 | 3.769 | 3.769 | 0.0 | 86.97 Neigh | 0.073948 | 0.073948 | 0.073948 | 0.0 | 1.71 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 2.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.50 Other | | 0.349 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152252 -10.808924 -10.808924 13.987976 -2.0361285 -1.0271632 45.02722 -10.808924 0 152300 -10.809798 -10.809798 0.30008058 0.24653563 0.27377066 0.37993544 -10.809798 0 152400 -10.809819 -10.809819 0.021069363 -0.17705713 -0.29158061 0.53184583 -10.809819 0 152500 -10.809825 -10.809825 0.48294189 1.3203182 0.73337039 -0.60486292 -10.809825 0 152600 -10.809836 -10.809836 0.02229462 0.062720885 0.031411193 -0.027248217 -10.809836 0 152700 -10.809836 -10.809836 -0.033408267 -0.031335678 -0.05854074 -0.010348382 -10.809836 0 152800 -10.809836 -10.809836 -0.0058165759 -0.00084335389 -0.011153077 -0.0054532969 -10.809836 0 152900 -10.809836 -10.809836 -0.00034095205 0.00069498717 -0.0023150979 0.00059725459 -10.809836 0 152964 -10.809836 -10.809836 -5.1654824e-06 -2.9776717e-06 -6.7351201e-06 -5.7836554e-06 -10.809836 0 Loop time of 4.4041 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8089242885 -10.809836408 -10.809836408 Force two-norm initial, final = 0.121232 3.57223e-07 Force max component initial, final = 0.118411 8.68096e-08 Final line search alpha, max atom move = 0.5 4.34048e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6361 | 3.6361 | 3.6361 | 0.0 | 82.56 Neigh | 0.13636 | 0.13636 | 0.13636 | 0.0 | 3.10 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 1.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.49 Other | | 0.5628 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 152964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152964 -10.801379 -10.801379 12.988432 -2.5641763 -0.52244148 42.051914 -10.801379 0 153000 -10.80212 -10.80212 -3.8338063 -1.9056974 -0.66758977 -8.9281316 -10.80212 0 153100 -10.802166 -10.802166 0.042462775 -0.028760973 0.085556823 0.070592473 -10.802166 0 153200 -10.802166 -10.802166 0.018614245 0.064516014 -0.0069465446 -0.0017267336 -10.802166 0 153300 -10.802166 -10.802166 0.011977981 0.0043694975 0.017343138 0.014221307 -10.802166 0 153400 -10.802166 -10.802166 0.0010605554 -0.0011190316 -0.0014305129 0.0057312107 -10.802166 0 153500 -10.802166 -10.802166 1.0683356e-05 1.1115216e-05 2.4033938e-05 -3.0990853e-06 -10.802166 0 153600 -10.802166 -10.802166 -2.9253531e-06 -2.6295647e-06 4.0932837e-06 -1.0239778e-05 -10.802166 0 153668 -10.802166 -10.802166 2.2939121e-08 -3.0044579e-08 -3.6533958e-08 1.353959e-07 -10.802166 0 Loop time of 4.33919 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.801378907 -10.802166369 -10.802166369 Force two-norm initial, final = 0.113241 9.39578e-10 Force max component initial, final = 0.11065 3.56252e-10 Final line search alpha, max atom move = 0.5 1.78126e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6126 | 3.6126 | 3.6126 | 0.0 | 83.26 Neigh | 0.088708 | 0.088708 | 0.088708 | 0.0 | 2.04 Comm | 0.1403 | 0.1403 | 0.1403 | 0.0 | 3.23 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.03 Other | | 0.4959 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 153668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153668 -10.794891 -10.794891 11.361359 -2.9989166 -0.18641721 37.26941 -10.794891 0 153700 -10.795456 -10.795456 1.9350125 1.2993043 5.6708117 -1.1650786 -10.795456 0 153800 -10.795502 -10.795502 -2.1226812 -1.1608378 -2.6847899 -2.5224159 -10.795502 0 153900 -10.795512 -10.795512 0.006351744 0.0072501236 -0.0057188312 0.01752394 -10.795512 0 154000 -10.795512 -10.795512 -0.0028959871 -0.0018932315 -0.0064723561 -0.00032237378 -10.795512 0 154084 -10.795512 -10.795512 3.4240046e-05 3.6483622e-05 3.2986822e-05 3.3249694e-05 -10.795512 0 Loop time of 2.63945 on 1 procs for 416 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7948906876 -10.7955121244 -10.7955121244 Force two-norm initial, final = 0.100489 3.0686e-07 Force max component initial, final = 0.098121 9.61089e-08 Final line search alpha, max atom move = 0.5 4.80544e-08 Iterations, force evaluations = 416 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1445 | 2.1445 | 2.1445 | 0.0 | 81.25 Neigh | 0.1188 | 0.1188 | 0.1188 | 0.0 | 4.50 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 4.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.03 Other | | 0.2608 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 154084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154084 -10.789446 -10.789446 9.3620118 -3.4270414 -0.016653531 31.52973 -10.789446 0 154100 -10.78981 -10.78981 1.1425197 0.85083108 0.76561595 1.8111122 -10.78981 0 154200 -10.789894 -10.789894 -0.38930988 -0.50799711 -0.64298202 -0.016950515 -10.789894 0 154300 -10.789896 -10.789896 0.10708172 -0.05830385 0.17701523 0.20253377 -10.789896 0 154400 -10.789897 -10.789897 0.037170959 -0.030653092 0.37127603 -0.22911006 -10.789897 0 154500 -10.789898 -10.789898 -0.094021992 -0.15144771 -0.07280787 -0.057810397 -10.789898 0 154600 -10.789898 -10.789898 -0.0037088365 -0.0016292274 -0.0056244387 -0.0038728432 -10.789898 0 154631 -10.789898 -10.789898 0.00070206567 0.00034301394 0.0011303317 0.00063285137 -10.789898 0 Loop time of 3.34581 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.789445721 -10.7898979975 -10.7898979975 Force two-norm initial, final = 0.0852589 3.54073e-06 Force max component initial, final = 0.0830524 2.97854e-06 Final line search alpha, max atom move = 1 2.97854e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8124 | 2.8124 | 2.8124 | 0.0 | 84.06 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 1.48 Comm | 0.060796 | 0.060796 | 0.060796 | 0.0 | 1.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.03 Other | | 0.4218 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 154631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154631 -10.784983 -10.784983 7.6152753 -3.1665202 0.1339148 25.878431 -10.784983 0 154700 -10.78528 -10.78528 0.33550881 -0.28600799 1.7272285 -0.43469412 -10.78528 0 154800 -10.785294 -10.785294 0.12978185 0.21673977 0.041562574 0.13104322 -10.785294 0 154900 -10.785294 -10.785294 0.030986991 0.14260367 -0.048258514 -0.0013841817 -10.785294 0 155000 -10.785294 -10.785294 -0.007472107 -0.011043851 -0.010230257 -0.0011422127 -10.785294 0 155100 -10.785294 -10.785294 7.8350492e-05 -0.00018076178 0.00011160392 0.00030420934 -10.785294 0 155194 -10.785294 -10.785294 5.156163e-05 0.00010577467 9.0149439e-05 -4.1239221e-05 -10.785294 0 Loop time of 3.42043 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 = -10.7849825328 -10.7852938649 -10.7852938649 Force two-norm initial, final = 0.0701074 3.98692e-07 Force max component initial, final = 0.0681962 2.78861e-07 Final line search alpha, max atom move = 1 2.78861e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9056 | 2.9056 | 2.9056 | 0.0 | 84.95 Neigh | 0.048387 | 0.048387 | 0.048387 | 0.0 | 1.41 Comm | 0.098245 | 0.098245 | 0.098245 | 0.0 | 2.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.03 Other | | 0.3669 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155194 -10.781469 -10.781469 6.1133332 -2.3746225 0.23497109 20.479651 -10.781469 0 155200 -10.7816 -10.7816 -0.4172272 0.78568265 -0.19548425 -1.84188 -10.7816 0 155300 -10.781668 -10.781668 -0.14604391 -0.071186595 0.18408287 -0.551028 -10.781668 0 155400 -10.781669 -10.781669 -0.04132801 -0.057288378 -0.079618017 0.012922364 -10.781669 0 155500 -10.781669 -10.781669 -0.058856682 -0.026880722 -0.073292428 -0.076396897 -10.781669 0 155600 -10.781669 -10.781669 0.019792881 0.0059209316 0.065060008 -0.011602295 -10.781669 0 155700 -10.781669 -10.781669 0.00012119832 0.0048244869 0.0035197345 -0.0079806265 -10.781669 0 155800 -10.781669 -10.781669 -0.001958691 0.00028879735 -0.0024242148 -0.0037406556 -10.781669 0 155836 -10.781669 -10.781669 0.00017785576 0.00052664569 0.00017850003 -0.00017157843 -10.781669 0 Loop time of 3.89187 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7814688572 -10.781668723 -10.781668723 Force two-norm initial, final = 0.0554607 1.62835e-06 Force max component initial, final = 0.0539891 1.38883e-06 Final line search alpha, max atom move = 1 1.38883e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3177 | 3.3177 | 3.3177 | 0.0 | 85.25 Neigh | 0.047824 | 0.047824 | 0.047824 | 0.0 | 1.23 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 3.63 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.03 Other | | 0.3835 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 155836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155836 -10.778876 -10.778876 4.6480522 -1.4847853 0.23457652 15.194365 -10.778876 0 155900 -10.778985 -10.778985 -0.66201779 -0.4022821 -0.87436976 -0.7094015 -10.778985 0 156000 -10.778989 -10.778989 0.015627158 -0.070706013 0.085743608 0.031843877 -10.778989 0 156100 -10.778989 -10.778989 0.014914499 0.037824999 -0.0092826332 0.016201132 -10.778989 0 156200 -10.778989 -10.778989 0.0056706882 0.009385659 0.0057679044 0.0018585011 -10.778989 0 156300 -10.778989 -10.778989 0.001343104 0.0049792711 -0.0028310107 0.0018810517 -10.778989 0 156400 -10.778989 -10.778989 -0.0011648606 -0.0051605463 -0.0027031231 0.0043690876 -10.778989 0 156500 -10.778989 -10.778989 -0.0022136585 -0.0044713387 -6.7806836e-05 -0.0021018298 -10.778989 0 156600 -10.778989 -10.778989 -0.00016140942 0.0006971877 -0.00037225027 -0.00080916569 -10.778989 0 156671 -10.778989 -10.778989 -7.9771381e-05 -0.00023486289 -0.00019468664 0.00019023538 -10.778989 0 Loop time of 5.06986 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 = -10.7788755042 -10.7789889975 -10.7789889975 Force two-norm initial, final = 0.0410914 9.65511e-07 Force max component initial, final = 0.0400682 6.195e-07 Final line search alpha, max atom move = 1 6.195e-07 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.28 | 4.28 | 4.28 | 0.0 | 84.42 Neigh | 0.059602 | 0.059602 | 0.059602 | 0.0 | 1.18 Comm | 0.24607 | 0.24607 | 0.24607 | 0.0 | 4.85 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.03 Other | | 0.4822 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 156671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156671 -10.777157 -10.777157 3.1600278 -0.75749834 0.19579898 10.041783 -10.777157 0 156700 -10.777205 -10.777205 0.06219623 0.019461476 -0.13324887 0.30037608 -10.777205 0 156800 -10.777209 -10.777209 -0.067641787 -0.14688886 0.029483093 -0.085519595 -10.777209 0 156900 -10.777209 -10.777209 -0.00017884659 0.00033035286 -0.000260704 -0.00060618863 -10.777209 0 156937 -10.777209 -10.777209 0.0002736189 0.0001427135 5.7429002e-05 0.0006207142 -10.777209 0 Loop time of 1.62329 on 1 procs for 266 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 = -10.7771571556 -10.777208937 -10.777208937 Force two-norm initial, final = 0.0271297 1.84339e-06 Force max component initial, final = 0.0264869 1.63726e-06 Final line search alpha, max atom move = 1 1.63726e-06 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3689 | 1.3689 | 1.3689 | 0.0 | 84.33 Neigh | 0.023655 | 0.023655 | 0.023655 | 0.0 | 1.46 Comm | 0.046336 | 0.046336 | 0.046336 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.03 Other | | 0.1837 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 156937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156937 -10.776276 -10.776276 1.7601326 -0.087248318 0.21768396 5.1499622 -10.776276 0 157000 -10.77629 -10.77629 -0.06318043 -0.079603786 -0.036628273 -0.073309231 -10.77629 0 157100 -10.776291 -10.776291 -0.01797645 0.0024644185 -0.014047812 -0.042345956 -10.776291 0 157200 -10.776291 -10.776291 -0.0051589885 0.013190565 -0.0010043283 -0.027663203 -10.776291 0 157300 -10.776291 -10.776291 0.011396613 0.017527658 0.0030335487 0.013628631 -10.776291 0 157400 -10.776291 -10.776291 -0.0021351487 0.0030653386 -0.0030384527 -0.0064323318 -10.776291 0 157500 -10.776291 -10.776291 -0.00099589126 -0.0011508172 -0.0015771546 -0.00025970199 -10.776291 0 157600 -10.776291 -10.776291 5.1182417e-05 8.674479e-05 1.0890162e-05 5.5912299e-05 -10.776291 0 157647 -10.776291 -10.776291 1.2482888e-08 -1.160914e-07 1.3371767e-08 1.401683e-07 -10.776291 0 Loop time of 4.2663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7762759884 -10.776290852 -10.776290852 Force two-norm initial, final = 0.0139129 1.47917e-08 Force max component initial, final = 0.0135861 2.94009e-09 Final line search alpha, max atom move = 0.5 1.47005e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6349 | 3.6349 | 3.6349 | 0.0 | 85.20 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.05 Comm | 0.18006 | 0.18006 | 0.18006 | 0.0 | 4.22 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.03 Other | | 0.4475 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 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 : 157647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157647 -10.776217 -10.776217 0.087597865 -0.15134682 0.1445502 0.26959022 -10.776217 0 157700 -10.776218 -10.776218 -0.13390235 -0.16920722 -0.1312441 -0.10125573 -10.776218 0 157800 -10.776218 -10.776218 -0.0041652123 -0.0080299517 -0.0054341928 0.00096850766 -10.776218 0 157900 -10.776218 -10.776218 -0.0017513966 -0.002005112 -0.0019597816 -0.0012892962 -10.776218 0 158000 -10.776218 -10.776218 8.5554188e-06 -0.0005629436 0.00052798094 6.0628921e-05 -10.776218 0 158012 -10.776218 -10.776218 1.0607244e-06 8.8139687e-06 2.0101963e-07 -5.8328152e-06 -10.776218 0 Loop time of 2.16982 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7762165944 -10.7762176358 -10.7762176358 Force two-norm initial, final = 0.00119007 1.36377e-07 Force max component initial, final = 0.000711273 2.65031e-08 Final line search alpha, max atom move = 0.5 1.32515e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8518 | 1.8518 | 1.8518 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08216 | 0.08216 | 0.08216 | 0.0 | 3.79 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.235 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158012 -10.776975 -10.776975 -1.6041399 -0.37772621 0.040985421 -4.475679 -10.776975 0 158100 -10.776986 -10.776986 0.01591727 -0.022569961 -0.043289993 0.11361176 -10.776986 0 158200 -10.776986 -10.776986 0.050682876 0.048902371 0.055093733 0.048052524 -10.776986 0 158300 -10.776986 -10.776986 0.0041657032 0.027780267 0.022251937 -0.037535095 -10.776986 0 158400 -10.776986 -10.776986 -0.0063417618 -0.00805802 -0.0053478693 -0.0056193961 -10.776986 0 158500 -10.776986 -10.776986 -0.00015289306 -0.0002911359 -0.00014552646 -2.201683e-05 -10.776986 0 158600 -10.776986 -10.776986 -2.4835084e-06 -4.1694926e-07 -7.7727905e-06 7.3921451e-07 -10.776986 0 158637 -10.776986 -10.776986 -1.1143768e-06 -6.5526736e-07 7.7697275e-06 -1.0457591e-05 -10.776986 0 Loop time of 3.71913 on 1 procs for 625 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 = -10.7769746526 -10.7769856762 -10.7769856762 Force two-norm initial, final = 0.0120996 3.67336e-08 Force max component initial, final = 0.0118085 2.75905e-08 Final line search alpha, max atom move = 1 2.75905e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0972 | 3.0972 | 3.0972 | 0.0 | 83.28 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.03 Comm | 0.18102 | 0.18102 | 0.18102 | 0.0 | 4.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.03 Other | | 0.4385 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158637 -10.778561 -10.778561 -2.839974 0.27442029 0.041251874 -8.8355942 -10.778561 0 158700 -10.778603 -10.778603 0.38960137 -0.12403124 0.62376445 0.66907089 -10.778603 0 158800 -10.778603 -10.778603 -0.014679177 -0.018434374 -0.0042382078 -0.021364948 -10.778603 0 158900 -10.778603 -10.778603 -0.011573193 -0.022587 0.0040556039 -0.016188183 -10.778603 0 159000 -10.778603 -10.778603 0.00047711321 0.00072658833 -0.000362381 0.0010671323 -10.778603 0 159002 -10.778603 -10.778603 -2.0805656e-06 -5.3060052e-06 5.8140052e-06 -6.7496967e-06 -10.778603 0 Loop time of 2.1897 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7785609525 -10.7786030111 -10.7786030111 Force two-norm initial, final = 0.0238056 3.48996e-07 Force max component initial, final = 0.0233096 6.36245e-08 Final line search alpha, max atom move = 0.5 3.18123e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9028 | 1.9028 | 1.9028 | 0.0 | 86.90 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.98 Comm | 0.053802 | 0.053802 | 0.053802 | 0.0 | 2.46 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.03 Other | | 0.2107 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159002 -10.781004 -10.781004 -4.0083662 1.0860144 -0.01661555 -13.094498 -10.781004 0 159100 -10.781098 -10.781098 -0.069243198 -0.080328474 -0.21097851 0.083577394 -10.781098 0 159200 -10.781098 -10.781098 0.0048463928 0.029543095 -0.0033814102 -0.011622506 -10.781098 0 159300 -10.781098 -10.781098 0.047207802 0.018003033 0.091743177 0.031877196 -10.781098 0 159400 -10.781098 -10.781098 -0.0075004829 -0.0064227099 -0.0085436083 -0.0075351306 -10.781098 0 159500 -10.781098 -10.781098 -0.00026726132 -0.0015351426 0.00095414578 -0.00022078716 -10.781098 0 159600 -10.781098 -10.781098 0.0005715198 0.00026893617 0.00086235227 0.00058327095 -10.781098 0 159611 -10.781098 -10.781098 0.00029338297 0.00048670005 9.8467997e-05 0.00029498085 -10.781098 0 Loop time of 3.65419 on 1 procs for 609 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 = -10.7810044142 -10.781097882 -10.781097882 Force two-norm initial, final = 0.0353814 1.53025e-06 Force max component initial, final = 0.0345399 1.28349e-06 Final line search alpha, max atom move = 1 1.28349e-06 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.239 | 3.239 | 3.239 | 0.0 | 88.64 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 0.67 Comm | 0.099131 | 0.099131 | 0.099131 | 0.0 | 2.71 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.03 Other | | 0.29 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 159611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159611 -10.784347 -10.784347 -5.1279412 1.9903347 -0.083811768 -17.290347 -10.784347 0 159700 -10.78451 -10.78451 0.63825214 0.59755727 0.72556449 0.59163467 -10.78451 0 159800 -10.784511 -10.784511 0.004905845 0.025203283 0.16208247 -0.17256822 -10.784511 0 159900 -10.784512 -10.784512 -0.13394437 -0.17009225 0.042426416 -0.27416728 -10.784512 0 160000 -10.784513 -10.784513 0.010766895 0.0099688958 0.024036682 -0.0017048919 -10.784513 0 160100 -10.784513 -10.784513 -0.00027264921 -0.00033090603 -8.1284384e-05 -0.00040575723 -10.784513 0 160200 -10.784513 -10.784513 -5.770583e-05 0.000110514 -0.00010388235 -0.00017974914 -10.784513 0 160216 -10.784513 -10.784513 1.6041531e-05 -4.6843957e-05 2.4524279e-05 7.0444272e-05 -10.784513 0 Loop time of 3.65726 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 = -10.7843473381 -10.7845126005 -10.7845126005 Force two-norm initial, final = 0.0468601 3.16773e-07 Force max component initial, final = 0.0455974 1.85771e-07 Final line search alpha, max atom move = 1 1.85771e-07 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7411 | 2.7411 | 2.7411 | 0.0 | 74.95 Neigh | 0.066637 | 0.066637 | 0.066637 | 0.0 | 1.82 Comm | 0.20083 | 0.20083 | 0.20083 | 0.0 | 5.49 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.03 Other | | 0.6474 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 160216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160216 -10.788623 -10.788623 -6.2275964 2.8263333 -0.053894383 -21.455228 -10.788623 0 160300 -10.788878 -10.788878 -0.41836138 -0.20453804 -0.66790957 -0.38263652 -10.788878 0 160400 -10.788879 -10.788879 -0.10952771 -0.24018059 -0.068513331 -0.019889199 -10.788879 0 160500 -10.78888 -10.78888 0.03087383 0.058182186 -0.035216442 0.069655745 -10.78888 0 160600 -10.78888 -10.78888 0.058385497 0.083533869 -0.041399547 0.13302217 -10.78888 0 160700 -10.788881 -10.788881 -0.0080624682 0.028152516 -0.014566602 -0.037773319 -10.788881 0 160800 -10.788881 -10.788881 -0.0018055447 -0.0024226668 -0.00037314615 -0.002620821 -10.788881 0 160900 -10.788881 -10.788881 -0.00013897756 -0.00067873672 0.00094825149 -0.00068644746 -10.788881 0 160928 -10.788881 -10.788881 2.4814573e-06 2.1873023e-06 -3.4379703e-06 8.6950397e-06 -10.788881 0 Loop time of 4.29437 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7886230025 -10.7888807394 -10.7888807394 Force two-norm initial, final = 0.0582523 3.98797e-07 Force max component initial, final = 0.0565648 8.72201e-08 Final line search alpha, max atom move = 0.5 4.36101e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6855 | 3.6855 | 3.6855 | 0.0 | 85.82 Neigh | 0.044336 | 0.044336 | 0.044336 | 0.0 | 1.03 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 2.40 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.51 Other | | 0.4393 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 160928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160928 -10.793855 -10.793855 -7.5158112 3.1864732 0.066964832 -25.800872 -10.793855 0 161000 -10.794227 -10.794227 0.11375454 0.20977498 -0.67294676 0.8044354 -10.794227 0 161100 -10.794231 -10.794231 -0.12533815 -0.2785416 -0.1003475 0.0028746449 -10.794231 0 161200 -10.794231 -10.794231 -0.006124197 -0.0041237921 0.014665618 -0.028914417 -10.794231 0 161300 -10.794231 -10.794231 -0.0020701727 -0.0041756789 -0.0013228646 -0.00071197461 -10.794231 0 161400 -10.794231 -10.794231 -0.00060930406 -0.00053013478 -0.00067558481 -0.0006221926 -10.794231 0 161448 -10.794231 -10.794231 -0.00015028627 -0.0002630018 -0.00010879312 -7.9063877e-05 -10.794231 0 Loop time of 3.14295 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7938552976 -10.7942311122 -10.7942311122 Force two-norm initial, final = 0.0699512 7.79351e-07 Force max component initial, final = 0.0679982 6.92805e-07 Final line search alpha, max atom move = 1 6.92805e-07 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5929 | 2.5929 | 2.5929 | 0.0 | 82.50 Neigh | 0.046142 | 0.046142 | 0.046142 | 0.0 | 1.47 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 3.85 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.03 Other | | 0.3818 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161448 -10.800076 -10.800076 -9.0782823 2.8173632 0.17482417 -30.227034 -10.800076 0 161500 -10.800571 -10.800571 1.0128953 -1.9799412 1.2842934 3.7343338 -10.800571 0 161600 -10.800588 -10.800588 0.015433737 -0.33388352 0.42308538 -0.042900645 -10.800588 0 161700 -10.80059 -10.80059 0.040290181 -0.27796184 0.36935042 0.029481961 -10.80059 0 161800 -10.800592 -10.800592 -0.3143412 -0.14438467 -0.45108368 -0.34755525 -10.800592 0 161900 -10.800593 -10.800593 -0.064687155 -0.079354223 -0.043902893 -0.070804348 -10.800593 0 162000 -10.800593 -10.800593 -0.051307113 -0.07093824 -0.04720912 -0.035773978 -10.800593 0 162100 -10.800593 -10.800593 -0.03585947 -0.035365612 -0.054358315 -0.017854481 -10.800593 0 162200 -10.800593 -10.800593 -0.0067158375 -0.025029783 -0.0082972628 0.013179534 -10.800593 0 162300 -10.800593 -10.800593 -1.3374478e-05 -0.00054931583 0.00032310627 0.00018608613 -10.800593 0 162400 -10.800593 -10.800593 9.0160566e-07 -2.2011807e-06 5.9563808e-07 4.3103596e-06 -10.800593 0 162500 -10.800593 -10.800593 8.4133894e-09 1.6318597e-08 -3.2711255e-08 4.1632827e-08 -10.800593 0 162600 -10.800593 -10.800593 6.4193072e-10 6.5574724e-09 3.2023321e-09 -7.8340123e-09 -10.800593 0 162700 -10.800593 -10.800593 5.7770926e-10 7.3463553e-10 3.4553615e-10 6.5295609e-10 -10.800593 0 162706 -10.800593 -10.800593 1.8464952e-11 5.9325235e-11 3.1602557e-11 -3.5532937e-11 -10.800593 0 Loop time of 7.54058 on 1 procs for 1258 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 = -10.8000756653 -10.800593042 -10.800593042 Force two-norm initial, final = 0.0816559 2.42598e-13 Force max component initial, final = 0.0796302 1.56197e-13 Final line search alpha, max atom move = 1 1.56197e-13 Iterations, force evaluations = 1258 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3737 | 6.3737 | 6.3737 | 0.0 | 84.53 Neigh | 0.1117 | 0.1117 | 0.1117 | 0.0 | 1.48 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 2.87 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.01 Modify | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.03 Other | | 0.8358 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 162706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162706 -10.807285 -10.807285 -10.354477 2.4296993 0.42283763 -33.915967 -10.807285 0 162800 -10.807918 -10.807918 -1.1346296 -0.91972562 -1.415365 -1.0687983 -10.807918 0 162900 -10.807935 -10.807935 1.1799667 0.86310065 0.80715202 1.8696474 -10.807935 0 163000 -10.807942 -10.807942 0.3664083 0.49878748 0.10912497 0.49131244 -10.807942 0 163100 -10.807942 -10.807942 0.0062406212 -0.048607762 0.14958415 -0.082254529 -10.807942 0 163200 -10.807942 -10.807942 -0.028706929 -0.023116494 -0.008280349 -0.054723943 -10.807942 0 163300 -10.807942 -10.807942 -0.00070675085 -0.001057774 -0.00094656538 -0.00011591319 -10.807942 0 163400 -10.807942 -10.807942 3.8437957e-06 1.9212221e-05 -4.1696037e-05 3.4015203e-05 -10.807942 0 163417 -10.807942 -10.807942 -1.0475458e-09 -3.0941843e-07 1.5564975e-07 1.5062604e-07 -10.807942 0 Loop time of 4.36205 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8072850765 -10.8079422474 -10.8079422474 Force two-norm initial, final = 0.0914587 2.30493e-09 Force max component initial, final = 0.0893046 8.14213e-10 Final line search alpha, max atom move = 0.5 4.07106e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6403 | 3.6403 | 3.6403 | 0.0 | 83.45 Neigh | 0.13908 | 0.13908 | 0.13908 | 0.0 | 3.19 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 2.96 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.50 Other | | 0.4316 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 39 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 : 163417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163417 -10.81538 -10.81538 -11.293987 1.9605779 0.77773343 -36.620273 -10.81538 0 163500 -10.816122 -10.816122 -0.92248406 -2.6168468 -0.21598329 0.06537787 -10.816122 0 163600 -10.816145 -10.816145 0.0066373094 -0.81186862 0.76958467 0.06219588 -10.816145 0 163700 -10.816151 -10.816151 0.090983812 -0.42778421 0.38440246 0.31633319 -10.816151 0 163800 -10.816156 -10.816156 -0.066501735 -0.0051849022 0.24646346 -0.44078376 -10.816156 0 163900 -10.816157 -10.816157 -0.0063772839 0.013586829 -0.010065436 -0.022653244 -10.816157 0 164000 -10.816157 -10.816157 0.0078607557 0.017631064 -0.001654778 0.0076059809 -10.816157 0 164100 -10.816157 -10.816157 -0.00036857194 0.0047739417 -0.011658138 0.0057784802 -10.816157 0 164200 -10.816157 -10.816157 -1.4753623e-05 4.5578241e-06 -8.0794093e-05 3.1975401e-05 -10.816157 0 164300 -10.816157 -10.816157 0.00013743956 0.00017212108 0.00014094767 9.9249944e-05 -10.816157 0 164400 -10.816157 -10.816157 -1.0404454e-07 -6.7649208e-08 1.5603798e-08 -2.6008822e-07 -10.816157 0 164484 -10.816157 -10.816157 -2.3647622e-08 -4.5062707e-09 1.4026765e-09 -6.7839271e-08 -10.816157 0 Loop time of 6.48828 on 1 procs for 1067 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 = -10.8153799884 -10.8161569072 -10.8161569072 Force two-norm initial, final = 0.0986648 1.80739e-10 Force max component initial, final = 0.0963733 1.78541e-10 Final line search alpha, max atom move = 1 1.78541e-10 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3832 | 5.3832 | 5.3832 | 0.0 | 82.97 Neigh | 0.13945 | 0.13945 | 0.13945 | 0.0 | 2.15 Comm | 0.19868 | 0.19868 | 0.19868 | 0.0 | 3.06 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.038898 | 0.038898 | 0.038898 | 0.0 | 0.60 Other | | 0.7277 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164484 -10.824135 -10.824135 -11.95217 1.0027279 1.2481023 -38.107341 -10.824135 0 164500 -10.82484 -10.82484 2.5121025 6.4720542 8.1172106 -7.0529572 -10.82484 0 164600 -10.824985 -10.824985 -0.047232264 0.031372489 -0.1266815 -0.046387779 -10.824985 0 164700 -10.824986 -10.824986 -0.0088047724 -0.010522179 0.00032581869 -0.016217957 -10.824986 0 164800 -10.824986 -10.824986 -0.019535864 -0.043573032 -0.013441172 -0.001593388 -10.824986 0 164900 -10.824986 -10.824986 -0.00090300235 -0.00029518488 -0.001077341 -0.0013364811 -10.824986 0 165000 -10.824986 -10.824986 -0.00047068505 -0.00080517427 -8.3980835e-05 -0.00052290004 -10.824986 0 165100 -10.824986 -10.824986 -1.3213214e-05 -8.557344e-05 5.3789068e-05 -7.8552701e-06 -10.824986 0 165200 -10.824986 -10.824986 -2.2859904e-07 -3.4602222e-07 4.0809345e-07 -7.4786834e-07 -10.824986 0 165300 -10.824986 -10.824986 5.5918951e-08 7.174568e-07 -1.2103356e-07 -4.2866638e-07 -10.824986 0 165316 -10.824986 -10.824986 -3.4807279e-07 -1.8935688e-08 -5.87851e-07 -4.3743168e-07 -10.824986 0 Loop time of 5.04958 on 1 procs for 832 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 = -10.8241351823 -10.8249857986 -10.8249857986 Force two-norm initial, final = 0.102604 1.92884e-09 Force max component initial, final = 0.10023 1.54537e-09 Final line search alpha, max atom move = 1 1.54537e-09 Iterations, force evaluations = 832 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.043 | 4.043 | 4.043 | 0.0 | 80.07 Neigh | 0.10879 | 0.10879 | 0.10879 | 0.0 | 2.15 Comm | 0.2923 | 0.2923 | 0.2923 | 0.0 | 5.79 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.058726 | 0.058726 | 0.058726 | 0.0 | 1.16 Other | | 0.5465 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165316 -10.833128 -10.833128 -11.872148 -0.27430729 2.1503413 -37.492477 -10.833128 0 165400 -10.83393 -10.83393 -0.20424877 -0.34353835 0.17865877 -0.44786674 -10.83393 0 165500 -10.833954 -10.833954 0.019901686 -0.39680456 0.3167876 0.13972202 -10.833954 0 165600 -10.833956 -10.833956 0.0018187777 -0.25252788 0.17377582 0.084208388 -10.833956 0 165700 -10.833959 -10.833959 -0.075418388 -0.18789239 -0.033889942 -0.0044728305 -10.833959 0 165800 -10.833959 -10.833959 0.0062637517 0.043668787 -0.024058663 -0.00081886826 -10.833959 0 165900 -10.833959 -10.833959 0.0091583504 0.0063686408 0.015355018 0.005751392 -10.833959 0 166000 -10.833959 -10.833959 0.00010448846 -6.0097811e-05 0.00019462578 0.00017893743 -10.833959 0 166032 -10.833959 -10.833959 -3.6641696e-05 -4.8389399e-05 -3.5849157e-05 -2.5686533e-05 -10.833959 0 Loop time of 4.47799 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 = -10.8331281966 -10.8339592699 -10.8339592699 Force two-norm initial, final = 0.101049 1.79151e-07 Force max component initial, final = 0.098556 1.27115e-07 Final line search alpha, max atom move = 1 1.27115e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6829 | 3.6829 | 3.6829 | 0.0 | 82.24 Neigh | 0.23016 | 0.23016 | 0.23016 | 0.0 | 5.14 Comm | 0.1511 | 0.1511 | 0.1511 | 0.0 | 3.37 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.03 Other | | 0.4122 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 65 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 : 166032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166032 -10.841667 -10.841667 -10.832813 -1.9657397 3.5610668 -34.093765 -10.841667 0 166100 -10.84234 -10.84234 0.62100115 1.1632188 0.82070927 -0.12092459 -10.84234 0 166200 -10.842359 -10.842359 0.28682849 0.099493072 0.56056752 0.20042487 -10.842359 0 166300 -10.84236 -10.84236 0.027325387 0.32793947 -0.23984715 -0.0061161636 -10.84236 0 166400 -10.842361 -10.842361 -0.070667684 -0.091829514 -0.098614312 -0.021559224 -10.842361 0 166500 -10.842361 -10.842361 -0.0055726498 0.038080797 0.0025887744 -0.057387521 -10.842361 0 166600 -10.842361 -10.842361 -0.018404572 -0.042920436 -0.010035124 -0.0022581564 -10.842361 0 166700 -10.842361 -10.842361 0.02549211 0.016958022 0.02245049 0.037067817 -10.842361 0 166800 -10.842361 -10.842361 -7.7075191e-05 -1.3584436e-05 -0.00019202367 -2.5617463e-05 -10.842361 0 166867 -10.842361 -10.842361 -4.9375358e-07 -1.6921334e-05 -9.4788186e-06 2.4918892e-05 -10.842361 0 Loop time of 5.1331 on 1 procs for 835 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 = -10.8416673001 -10.8423609654 -10.8423609654 Force two-norm initial, final = 0.0924063 9.67552e-08 Force max component initial, final = 0.0895738 6.54772e-08 Final line search alpha, max atom move = 1 6.54772e-08 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1465 | 4.1465 | 4.1465 | 0.0 | 80.78 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 3.15 Comm | 0.19066 | 0.19066 | 0.19066 | 0.0 | 3.71 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.03 Other | | 0.6324 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 166867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166867 -10.848864 -10.848864 -8.7742064 -4.0403742 5.3431812 -27.625426 -10.848864 0 166900 -10.849282 -10.849282 0.83836598 8.4108391 -9.2041321 3.308391 -10.849282 0 167000 -10.849324 -10.849324 0.20129109 0.35923891 0.31797498 -0.073340609 -10.849324 0 167100 -10.849325 -10.849325 -0.0077352162 -0.037741871 0.038269238 -0.023733016 -10.849325 0 167200 -10.849325 -10.849325 -0.04169774 -0.056370309 0.010790249 -0.079513159 -10.849325 0 167300 -10.849325 -10.849325 -0.001592401 0.005380111 -0.0029247284 -0.0072325857 -10.849325 0 167400 -10.849325 -10.849325 0.0013042947 0.0014877114 0.00037807289 0.0020470998 -10.849325 0 167500 -10.849325 -10.849325 -0.00073174597 -0.00099355847 -0.00018552687 -0.0010161526 -10.849325 0 167594 -10.849325 -10.849325 -0.00023297315 -0.00052378786 -0.00028752546 0.00011239387 -10.849325 0 Loop time of 4.36723 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8488644788 -10.8493248529 -10.8493248529 Force two-norm initial, final = 0.0764754 1.64846e-06 Force max component initial, final = 0.0725465 1.37499e-06 Final line search alpha, max atom move = 1 1.37499e-06 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6288 | 3.6288 | 3.6288 | 0.0 | 83.09 Neigh | 0.028857 | 0.028857 | 0.028857 | 0.0 | 0.66 Comm | 0.14469 | 0.14469 | 0.14469 | 0.0 | 3.31 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.03 Other | | 0.5632 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 167594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167594 -10.85385 -10.85385 -5.8405166 -6.2707816 7.2446709 -18.495439 -10.85385 0 167600 -10.853994 -10.853994 -2.6528027 -4.6721275 -0.73180639 -2.554474 -10.853994 0 167700 -10.85406 -10.85406 -0.011349522 0.27160249 -0.32420766 0.018556609 -10.85406 0 167800 -10.85406 -10.85406 -0.16493804 -0.15254833 -0.11482746 -0.22743834 -10.85406 0 167900 -10.854061 -10.854061 -0.0092663413 0.032631925 -0.040565644 -0.019865306 -10.854061 0 168000 -10.854061 -10.854061 -0.00060243566 0.018274175 0.014883337 -0.034964819 -10.854061 0 168100 -10.854061 -10.854061 -0.00072338002 -0.00071297251 -6.9980611e-05 -0.0013871869 -10.854061 0 168200 -10.854061 -10.854061 -4.4158985e-06 -3.8430616e-06 -6.0794489e-06 -3.325185e-06 -10.854061 0 168228 -10.854061 -10.854061 -6.7760717e-06 -9.8992934e-06 -1.8490763e-05 8.0618407e-06 -10.854061 0 Loop time of 3.85621 on 1 procs for 634 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 = -10.8538496286 -10.8540606478 -10.8540606478 Force two-norm initial, final = 0.0558632 5.91149e-08 Force max component initial, final = 0.0485536 4.85223e-08 Final line search alpha, max atom move = 1 4.85223e-08 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2961 | 3.2961 | 3.2961 | 0.0 | 85.48 Neigh | 0.050352 | 0.050352 | 0.050352 | 0.0 | 1.31 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 3.56 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.03 Other | | 0.3708 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 168228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168228 -10.856096 -10.856096 -2.4758052 -8.2936593 8.8819482 -8.0157044 -10.856096 0 168300 -10.856143 -10.856143 0.087484205 0.28310284 0.41938175 -0.44003198 -10.856143 0 168400 -10.856143 -10.856143 0.0077854418 -0.0058586906 0.0050479354 0.02416708 -10.856143 0 168500 -10.856143 -10.856143 -0.0011068224 -0.0046687808 -0.0087354091 0.010083723 -10.856143 0 168600 -10.856143 -10.856143 -5.8843802e-07 -5.2895543e-05 -3.3927746e-05 8.5057976e-05 -10.856143 0 168653 -10.856143 -10.856143 0.00064599355 0.00060107664 0.00052448861 0.00081241541 -10.856143 0 Loop time of 2.5425 on 1 procs for 425 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 = -10.856095988 -10.8561431384 -10.8561431384 Force two-norm initial, final = 0.0385692 3.02553e-06 Force max component initial, final = 0.0233115 2.13236e-06 Final line search alpha, max atom move = 1 2.13236e-06 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9884 | 1.9884 | 1.9884 | 0.0 | 78.21 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 1.73 Comm | 0.21487 | 0.21487 | 0.21487 | 0.0 | 8.45 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.03 Other | | 0.2944 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 168653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168653 -10.855665 -10.855665 0.759373 -9.7114819 9.8914085 2.0981924 -10.855665 0 168700 -10.855678 -10.855678 -0.084715753 -0.075399322 -0.18128146 0.0025335262 -10.855678 0 168800 -10.855678 -10.855678 -0.040459434 -0.041863445 0.0028094048 -0.082324262 -10.855678 0 168900 -10.855678 -10.855678 -0.0018811348 -0.0039722384 0.0010213631 -0.0026925292 -10.855678 0 169000 -10.855678 -10.855678 -0.0045874532 -0.0067244433 -0.0085457248 0.0015078083 -10.855678 0 169100 -10.855678 -10.855678 -0.00052627209 0.0014722525 -0.0010684269 -0.0019826419 -10.855678 0 169200 -10.855678 -10.855678 5.9211877e-05 0.00056056626 0.00010297408 -0.00048590471 -10.855678 0 169300 -10.855678 -10.855678 7.7671638e-06 1.0854726e-05 8.6844901e-06 3.762275e-06 -10.855678 0 169364 -10.855678 -10.855678 -2.9917436e-09 6.4302009e-07 -1.6022689e-06 9.5027357e-07 -10.855678 0 Loop time of 4.24541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8556651443 -10.8556778505 -10.8556778505 Force two-norm initial, final = 0.0368536 6.09374e-09 Force max component initial, final = 0.0259587 4.20404e-09 Final line search alpha, max atom move = 0.5 2.10202e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5701 | 3.5701 | 3.5701 | 0.0 | 84.09 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.03 Comm | 0.18411 | 0.18411 | 0.18411 | 0.0 | 4.34 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.03 Other | | 0.4884 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 169364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169364 -10.852481 -10.852481 4.0586235 0.59666171 -1.1852865 12.764495 -10.852481 0 169400 -10.852565 -10.852565 2.4062165 2.1247351 1.7307007 3.3632138 -10.852565 0 169500 -10.852571 -10.852571 0.1699477 0.052883377 0.12584595 0.33111378 -10.852571 0 169600 -10.852571 -10.852571 -0.0032976947 -0.0026571393 -0.012205587 0.0049696418 -10.852571 0 169700 -10.852571 -10.852571 -0.010892842 -0.011918486 -0.0087216891 -0.012038351 -10.852571 0 169800 -10.852571 -10.852571 7.7260418e-06 0.00017234895 -0.00022795597 7.8785137e-05 -10.852571 0 169837 -10.852571 -10.852571 0.00012734717 0.00026388012 1.6057668e-05 0.00010210371 -10.852571 0 Loop time of 2.81973 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 = -10.8524813944 -10.8525713972 -10.8525713972 Force two-norm initial, final = 0.0345888 7.67426e-07 Force max component initial, final = 0.0334996 6.9264e-07 Final line search alpha, max atom move = 1 6.9264e-07 Iterations, force evaluations = 473 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 87.77 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.69 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 1.32 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.2871 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 169837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169837 -10.849451 -10.849451 4.2535811 -9.5731526 9.380306 12.95359 -10.849451 0 169900 -10.849544 -10.849544 0.65416691 1.6566469 0.42053188 -0.11467804 -10.849544 0 170000 -10.849548 -10.849548 -0.33449903 -0.73365102 -0.065962304 -0.20388377 -10.849548 0 170100 -10.849549 -10.849549 -0.049242938 -0.043815106 -0.016372251 -0.087541458 -10.849549 0 170200 -10.849549 -10.849549 -0.058275011 -0.052352378 -0.067570855 -0.054901801 -10.849549 0 170300 -10.849549 -10.849549 0.021857931 0.015934017 0.025551363 0.024088412 -10.849549 0 170400 -10.849549 -10.849549 -0.0019073831 -0.00057130719 -0.00020483586 -0.0049460062 -10.849549 0 170500 -10.849549 -10.849549 7.1950984e-06 0.00013075786 -0.00025243124 0.00014325868 -10.849549 0 170543 -10.849549 -10.849549 1.0433281e-08 -2.4508386e-06 -1.7496269e-06 4.2317654e-06 -10.849549 0 Loop time of 4.25367 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8494511586 -10.8495489009 -10.8495489009 Force two-norm initial, final = 0.049572 2.90056e-08 Force max component initial, final = 0.0340005 1.11069e-08 Final line search alpha, max atom move = 0.5 5.55343e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6279 | 3.6279 | 3.6279 | 0.0 | 85.29 Neigh | 0.025926 | 0.025926 | 0.025926 | 0.0 | 0.61 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 3.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.51 Other | | 0.41 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 170543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170543 -10.84535 -10.84535 5.5598314 -9.5773067 8.8227761 17.434025 -10.84535 0 170600 -10.845501 -10.845501 -0.19148087 -1.1360696 0.071736448 0.48989055 -10.845501 0 170700 -10.845509 -10.845509 0.16846632 -0.34767522 0.39737608 0.4556981 -10.845509 0 170800 -10.845513 -10.845513 0.005282647 -0.060009482 0.14900811 -0.073150689 -10.845513 0 170900 -10.845515 -10.845515 -0.21231196 -0.21503556 -0.23825981 -0.1836405 -10.845515 0 171000 -10.845516 -10.845516 -0.00092344738 -0.0018464839 -0.0035133877 0.0025895294 -10.845516 0 171100 -10.845516 -10.845516 0.0019321064 0.00027445717 -0.00012871079 0.0056505728 -10.845516 0 171200 -10.845516 -10.845516 0.0061731393 0.0047948156 0.0074487127 0.0062758894 -10.845516 0 171264 -10.845516 -10.845516 -4.6322508e-06 2.1915992e-05 -2.4152869e-05 -1.1659875e-05 -10.845516 0 Loop time of 4.31426 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453504056 -10.8455155364 -10.8455155364 Force two-norm initial, final = 0.058094 6.46652e-07 Force max component initial, final = 0.0457673 1.33358e-07 Final line search alpha, max atom move = 0.5 6.66789e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.665 | 3.665 | 3.665 | 0.0 | 84.95 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.07 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 2.38 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.03 Other | | 0.5416 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 171264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171264 -10.841027 -10.841027 5.9140356 -8.9140433 7.7788845 18.877266 -10.841027 0 171300 -10.841205 -10.841205 -0.27122746 -0.37119866 -0.27269941 -0.16978431 -10.841205 0 171400 -10.841215 -10.841215 0.019184828 0.017988248 0.01231881 0.027247427 -10.841215 0 171500 -10.841215 -10.841215 0.0091966127 0.011204634 0.017639051 -0.001253847 -10.841215 0 171600 -10.841215 -10.841215 0.00041570258 0.0006754358 0.00068410709 -0.00011243517 -10.841215 0 171619 -10.841215 -10.841215 -2.9093185e-07 -1.1600817e-06 1.0841497e-07 1.7887119e-07 -10.841215 0 Loop time of 2.17404 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8410266843 -10.8412151159 -10.8412151159 Force two-norm initial, final = 0.0595824 2.0151e-07 Force max component initial, final = 0.0495657 4.59465e-08 Final line search alpha, max atom move = 0.5 2.29732e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 86.39 Neigh | 0.0065367 | 0.0065367 | 0.0065367 | 0.0 | 0.30 Comm | 0.03367 | 0.03367 | 0.03367 | 0.0 | 1.55 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.2548 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171619 -10.837053 -10.837053 5.5418863 -7.7041966 6.4018081 17.928047 -10.837053 0 171700 -10.837219 -10.837219 0.21944529 -0.15427788 0.10501861 0.70759515 -10.837219 0 171800 -10.837221 -10.837221 -0.091373593 -0.041520571 -0.074003658 -0.15859655 -10.837221 0 171900 -10.837221 -10.837221 0.022326981 0.02245837 0.029653267 0.014869305 -10.837221 0 172000 -10.837221 -10.837221 0.011307333 -0.025761364 0.019306928 0.040376436 -10.837221 0 172100 -10.837221 -10.837221 0.0175055 0.00096449008 0.044274112 0.0072778972 -10.837221 0 172200 -10.837221 -10.837221 0.0012727477 0.0017370402 -0.00084850547 0.0029297085 -10.837221 0 172300 -10.837221 -10.837221 0.00032062917 0.00039195059 0.0003901748 0.00017976212 -10.837221 0 172336 -10.837221 -10.837221 7.6996044e-05 0.00044616037 -0.00021581652 6.4428563e-07 -10.837221 0 Loop time of 4.2984 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8370530613 -10.837220806 -10.837220806 Force two-norm initial, final = 0.054976 1.63841e-06 Force max component initial, final = 0.0470835 1.17215e-06 Final line search alpha, max atom move = 1 1.17215e-06 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7272 | 3.7272 | 3.7272 | 0.0 | 86.71 Neigh | 0.08811 | 0.08811 | 0.08811 | 0.0 | 2.05 Comm | 0.086751 | 0.086751 | 0.086751 | 0.0 | 2.02 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.3948 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 172336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172336 -10.833787 -10.833787 4.8064601 -5.8519343 4.9777805 15.293534 -10.833787 0 172400 -10.833907 -10.833907 0.95067324 0.89121662 1.3706449 0.59015815 -10.833907 0 172500 -10.833909 -10.833909 -0.0012575302 -0.036466554 -0.1871578 0.21985177 -10.833909 0 172600 -10.833909 -10.833909 -0.0026736013 0.011083806 0.020310474 -0.039415084 -10.833909 0 172700 -10.833909 -10.833909 0.013718817 0.014339333 0.013309686 0.013507434 -10.833909 0 172800 -10.833909 -10.833909 9.6453145e-05 0.00015894996 0.00014126024 -1.0850764e-05 -10.833909 0 172829 -10.833909 -10.833909 4.4481254e-05 0.00025016256 0.00025869957 -0.00037541837 -10.833909 0 Loop time of 2.99871 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 = -10.8337871464 -10.833909266 -10.833909266 Force two-norm initial, final = 0.0458576 1.36858e-06 Force max component initial, final = 0.040173 9.86098e-07 Final line search alpha, max atom move = 1 9.86098e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6695 | 2.6695 | 2.6695 | 0.0 | 89.02 Neigh | 0.024766 | 0.024766 | 0.024766 | 0.0 | 0.83 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 2.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.2286 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172829 -10.831419 -10.831419 3.7209505 -3.8368111 3.5521723 11.44749 -10.831419 0 172900 -10.831486 -10.831486 -0.039798961 0.58017097 -0.023364218 -0.67620364 -10.831486 0 173000 -10.831489 -10.831489 -0.056088274 0.071384003 -0.23516386 -0.0044849692 -10.831489 0 173100 -10.831489 -10.831489 -0.023980156 0.028219847 -0.11484362 0.014683306 -10.831489 0 173200 -10.83149 -10.83149 0.0013117031 0.0016109932 4.8108996e-05 0.0022760071 -10.83149 0 173300 -10.83149 -10.83149 -0.0026854438 -0.00343033 -0.0091754782 0.004549477 -10.83149 0 173400 -10.83149 -10.83149 0.0013592124 0.0020474903 -0.0031103711 0.0051405179 -10.83149 0 173500 -10.83149 -10.83149 0.0031631054 0.004798719 0.0026693533 0.0020212438 -10.83149 0 173600 -10.83149 -10.83149 -9.4248072e-05 7.4605881e-05 9.2184365e-05 -0.00044953446 -10.83149 0 173700 -10.83149 -10.83149 -5.1508175e-05 -0.00014559946 3.8844541e-05 -4.776961e-05 -10.83149 0 173719 -10.83149 -10.83149 0.00040272616 0.00063467007 -5.930871e-05 0.00063281711 -10.83149 0 Loop time of 5.37221 on 1 procs for 890 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8314193123 -10.8314895494 -10.8314895494 Force two-norm initial, final = 0.0337663 2.36589e-06 Force max component initial, final = 0.0300758 1.6678e-06 Final line search alpha, max atom move = 1 1.6678e-06 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5622 | 4.5622 | 4.5622 | 0.0 | 84.92 Neigh | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.06 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 2.11 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.41 Other | | 0.671 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 173719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173719 -10.830024 -10.830024 2.2821733 -2.132627 2.1454612 6.8336857 -10.830024 0 173800 -10.83005 -10.83005 0.012344888 -0.093800086 -0.12751277 0.25834752 -10.83005 0 173900 -10.830051 -10.830051 0.024115235 -0.0055427291 -0.011743221 0.089631655 -10.830051 0 174000 -10.830051 -10.830051 -0.025367782 -0.056350154 -0.058313152 0.038559958 -10.830051 0 174100 -10.830051 -10.830051 -0.00023847177 -0.0010437166 0.00027931663 4.8984639e-05 -10.830051 0 174200 -10.830051 -10.830051 0.0077982325 0.0065214195 0.0079948583 0.0088784197 -10.830051 0 174300 -10.830051 -10.830051 -0.0008804111 -0.0008582772 -0.0004463833 -0.0013365728 -10.830051 0 174400 -10.830051 -10.830051 0.00014640519 0.00014532061 0.00010190005 0.00019199491 -10.830051 0 174450 -10.830051 -10.830051 6.557446e-07 -2.1000804e-05 -2.1650797e-05 4.4618834e-05 -10.830051 0 Loop time of 4.41598 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8300238596 -10.8300512708 -10.8300512708 Force two-norm initial, final = 0.0201063 2.87944e-07 Force max component initial, final = 0.0179567 1.17242e-07 Final line search alpha, max atom move = 0.5 5.8621e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7512 | 3.7512 | 3.7512 | 0.0 | 84.95 Neigh | 0.003289 | 0.003289 | 0.003289 | 0.0 | 0.07 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 2.72 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.47 Modify | 0.042278 | 0.042278 | 0.042278 | 0.0 | 0.96 Other | | 0.4788 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 174450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174450 -10.829606 -10.829606 0.641096 -0.89872326 0.75755691 2.0644544 -10.829606 0 174500 -10.82961 -10.82961 -0.12726113 -0.14202064 -0.052120735 -0.18764201 -10.82961 0 174600 -10.82961 -10.82961 -0.0059179629 -0.0074650797 5.0544207e-05 -0.010339353 -10.82961 0 174700 -10.82961 -10.82961 -0.0059552667 -0.016571939 0.0031797526 -0.0044736139 -10.82961 0 174800 -10.82961 -10.82961 -0.00063728386 -0.00098654401 -0.00058467924 -0.00034062834 -10.82961 0 174900 -10.82961 -10.82961 0.0022198439 0.0025195114 0.0025752397 0.0015647806 -10.82961 0 175000 -10.82961 -10.82961 0.0015074363 0.0022102843 0.0017884469 0.00052357769 -10.82961 0 175096 -10.82961 -10.82961 0.00026169438 0.00037083195 0.00034470635 6.9544843e-05 -10.82961 0 Loop time of 3.86332 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 = -10.8296060858 -10.8296100416 -10.8296100416 Force two-norm initial, final = 0.00647044 1.40976e-06 Force max component initial, final = 0.00542519 9.74551e-07 Final line search alpha, max atom move = 1 9.74551e-07 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3654 | 3.3654 | 3.3654 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 4.07 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.56 Other | | 0.3187 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 175096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175096 -10.830159 -10.830159 -0.91017258 0.27755519 -0.58294904 -2.4251239 -10.830159 0 175100 -10.83016 -10.83016 -2.0645073 -4.1786429 0.21489873 -2.2297777 -10.83016 0 175200 -10.830162 -10.830162 -0.0322838 -0.024387577 -0.055682229 -0.016781592 -10.830162 0 175300 -10.830162 -10.830162 -0.015947064 -0.019074688 -0.015424382 -0.013342123 -10.830162 0 175400 -10.830162 -10.830162 -3.9169445e-05 -0.00010576984 -4.2205742e-05 3.0467247e-05 -10.830162 0 175451 -10.830162 -10.830162 1.507034e-08 -1.0817779e-06 5.1896547e-07 6.0802345e-07 -10.830162 0 Loop time of 2.15044 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8301590037 -10.8301623149 -10.8301623149 Force two-norm initial, final = 0.00674295 9.27614e-08 Force max component initial, final = 0.00637317 2.13761e-08 Final line search alpha, max atom move = 0.5 1.06881e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 82.90 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.05 Comm | 0.049442 | 0.049442 | 0.049442 | 0.0 | 2.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.3163 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175451 -10.831664 -10.831664 -2.2817061 1.6363561 -1.8894068 -6.5920678 -10.831664 0 175500 -10.831687 -10.831687 0.021066087 -0.10312748 -0.13402075 0.3003465 -10.831687 0 175600 -10.831687 -10.831687 0.0090168606 -0.022452034 0.043466381 0.006036235 -10.831687 0 175700 -10.831687 -10.831687 0.00013380081 0.0011056405 0.00023476475 -0.00093900282 -10.831687 0 175800 -10.831687 -10.831687 -3.3398312e-06 0.002549034 -0.0025547325 -4.320955e-06 -10.831687 0 175900 -10.831687 -10.831687 0.00016989348 0.00039751003 0.00058006814 -0.00046789772 -10.831687 0 176000 -10.831687 -10.831687 -5.5498344e-06 2.0950934e-05 0.00017706469 -0.00021466513 -10.831687 0 176040 -10.831687 -10.831687 -3.8710187e-05 -3.6248695e-05 -5.7428625e-05 -2.2453241e-05 -10.831687 0 Loop time of 3.56164 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8316639614 -10.8316873789 -10.8316873789 Force two-norm initial, final = 0.0189201 2.01163e-07 Force max component initial, final = 0.0173232 1.50904e-07 Final line search alpha, max atom move = 1 1.50904e-07 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.999 | 2.999 | 2.999 | 0.0 | 84.20 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 0.55 Comm | 0.18016 | 0.18016 | 0.18016 | 0.0 | 5.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.03 Other | | 0.3616 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 176040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176040 -10.834084 -10.834084 -3.3487706 3.4217947 -3.1450123 -10.323094 -10.834084 0 176100 -10.83414 -10.83414 0.016571571 0.12714632 -0.035447248 -0.041984362 -10.83414 0 176200 -10.834143 -10.834143 0.0050335325 0.068478166 0.018248747 -0.071626316 -10.834143 0 176300 -10.834143 -10.834143 0.00052340151 0.00044873865 -1.2464208e-05 0.0011339301 -10.834143 0 176400 -10.834143 -10.834143 3.52519e-05 0.00019581647 8.920321e-05 -0.00017926398 -10.834143 0 176430 -10.834143 -10.834143 1.9150784e-07 7.2032249e-05 5.5622823e-06 -7.7020008e-05 -10.834143 0 Loop time of 2.36002 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8340835643 -10.8341429199 -10.8341429199 Force two-norm initial, final = 0.0303744 4.86251e-07 Force max component initial, final = 0.0271255 2.02387e-07 Final line search alpha, max atom move = 0.5 1.01194e-07 Iterations, force evaluations = 390 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9795 | 1.9795 | 1.9795 | 0.0 | 83.88 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 1.10 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 1.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.03 Other | | 0.3191 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 176430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176430 -10.837328 -10.837328 -4.1711544 5.374626 -4.3656081 -13.522481 -10.837328 0 176500 -10.837429 -10.837429 0.15711662 0.17388149 0.051569208 0.24589917 -10.837429 0 176600 -10.837432 -10.837432 0.069106073 0.016694654 0.159273 0.031350565 -10.837432 0 176700 -10.837433 -10.837433 -0.007189706 -0.019284648 0.0019809126 -0.0042653828 -10.837433 0 176800 -10.837433 -10.837433 0.0026345868 0.0018047828 0.001632162 0.0044668156 -10.837433 0 176900 -10.837433 -10.837433 0.00052923073 3.0166643e-05 0.00080355209 0.00075397345 -10.837433 0 177000 -10.837433 -10.837433 2.3527322e-05 1.2281811e-06 6.657156e-06 6.269663e-05 -10.837433 0 177100 -10.837433 -10.837433 1.3160866e-07 6.9183447e-08 -9.2781463e-08 4.1842399e-07 -10.837433 0 177142 -10.837433 -10.837433 -1.6787645e-10 -2.4693214e-10 -3.0122509e-10 4.4527872e-11 -10.837433 0 Loop time of 4.31459 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8373284255 -10.8374326156 -10.8374326156 Force two-norm initial, final = 0.0407299 1.43765e-11 Force max component initial, final = 0.0355276 3.32666e-12 Final line search alpha, max atom move = 0.5 1.66333e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6833 | 3.6833 | 3.6833 | 0.0 | 85.37 Neigh | 0.0054307 | 0.0054307 | 0.0054307 | 0.0 | 0.13 Comm | 0.1601 | 0.1601 | 0.1601 | 0.0 | 3.71 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.03 Other | | 0.4642 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 177142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177142 -10.841227 -10.841227 -4.8776215 6.9936078 -5.5817137 -16.044759 -10.841227 0 177200 -10.841366 -10.841366 0.45879771 0.2607302 -0.19773005 1.313393 -10.841366 0 177300 -10.841372 -10.841372 -0.32874059 -0.043621294 -0.22039925 -0.72220122 -10.841372 0 177400 -10.841374 -10.841374 -0.22169123 -0.18877296 -0.24167392 -0.23462681 -10.841374 0 177500 -10.841375 -10.841375 0.0030663589 -0.0044358357 0.0087752145 0.0048596978 -10.841375 0 177600 -10.841375 -10.841375 -0.064625226 -0.069061905 -0.032191117 -0.092622655 -10.841375 0 177700 -10.841375 -10.841375 0.0017638354 0.0089465688 0.029781481 -0.033436544 -10.841375 0 177800 -10.841375 -10.841375 0.012130155 0.0084218328 0.011073497 0.016895136 -10.841375 0 177900 -10.841375 -10.841375 -0.00041195409 -0.00075216947 -0.00072596451 0.0002422717 -10.841375 0 177913 -10.841375 -10.841375 -0.00019048532 -0.00053033856 -0.00027314269 0.0002320253 -10.841375 0 Loop time of 4.66993 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 = -10.841226651 -10.841374996 -10.841374996 Force two-norm initial, final = 0.0492067 1.69188e-06 Force max component initial, final = 0.0421474 1.39265e-06 Final line search alpha, max atom move = 1 1.39265e-06 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.955 | 3.955 | 3.955 | 0.0 | 84.69 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 0.58 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 2.25 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.03 Other | | 0.5808 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 177913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177913 -10.845477 -10.845477 -5.3869583 8.001461 -6.8188459 -17.34349 -10.845477 0 178000 -10.845645 -10.845645 0.080662882 -0.5870329 0.62398401 0.20503753 -10.845645 0 178100 -10.84565 -10.84565 -0.38933073 -0.44105464 -0.30601577 -0.42092179 -10.84565 0 178200 -10.845651 -10.845651 -0.2160133 -0.12096008 -0.23617822 -0.2909016 -10.845651 0 178300 -10.845652 -10.845652 -0.046562558 -0.070590866 -0.026748723 -0.042348085 -10.845652 0 178400 -10.845652 -10.845652 -0.0045232683 0.005801552 -0.014246406 -0.0051249509 -10.845652 0 178500 -10.845652 -10.845652 -0.0029915345 0.0016991285 -0.01167529 0.0010015578 -10.845652 0 178600 -10.845652 -10.845652 -0.002160265 -0.00055451629 -0.0033307406 -0.0025955381 -10.845652 0 178700 -10.845652 -10.845652 9.4159692e-05 0.00049917813 0.0001375606 -0.00035425965 -10.845652 0 178800 -10.845652 -10.845652 -0.00017553143 -1.4929842e-05 -0.00014164699 -0.00037001744 -10.845652 0 178828 -10.845652 -10.845652 -9.0062125e-05 -0.00035456642 -0.00015754416 0.00024192421 -10.845652 0 Loop time of 5.56068 on 1 procs for 915 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 = -10.8454770197 -10.845652035 -10.845652035 Force two-norm initial, final = 0.054268 1.51094e-06 Force max component initial, final = 0.0455502 9.30847e-07 Final line search alpha, max atom move = 1 9.30847e-07 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8191 | 4.8191 | 4.8191 | 0.0 | 86.66 Neigh | 0.007616 | 0.007616 | 0.007616 | 0.0 | 0.14 Comm | 0.06553 | 0.06553 | 0.06553 | 0.0 | 1.18 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.40 Other | | 0.6459 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178828 -10.849596 -10.849596 -5.3208911 8.6203701 -7.8953846 -16.687659 -10.849596 0 178900 -10.849751 -10.849751 0.0050392241 -0.4566027 0.3945535 0.077166864 -10.849751 0 179000 -10.849757 -10.849757 0.37894365 0.33683818 0.78493791 0.015054868 -10.849757 0 179100 -10.849759 -10.849759 0.14287613 0.2001394 -0.061735796 0.29022478 -10.849759 0 179200 -10.84976 -10.84976 -0.22316862 -0.20401708 -0.23639122 -0.22909756 -10.84976 0 179300 -10.84976 -10.84976 0.0020467136 0.00012721687 -0.00038625571 0.0063991797 -10.84976 0 179400 -10.84976 -10.84976 -0.00013233055 0.00017512233 0.00024817165 -0.00082028563 -10.84976 0 179432 -10.84976 -10.84976 -0.00012389186 -3.572974e-05 -6.9118317e-05 -0.00026682752 -10.84976 0 Loop time of 3.67473 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 = -10.8495959415 -10.8497601695 -10.8497601695 Force two-norm initial, final = 0.0544287 7.31868e-07 Force max component initial, final = 0.0438186 7.00691e-07 Final line search alpha, max atom move = 1 7.00691e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1323 | 3.1323 | 3.1323 | 0.0 | 85.24 Neigh | 0.0054402 | 0.0054402 | 0.0054402 | 0.0 | 0.15 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 3.92 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.03 Other | | 0.3916 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 179432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179432 -10.852902 -10.852902 -4.4024664 8.8323779 -8.6480097 -13.391768 -10.852902 0 179500 -10.853005 -10.853005 0.75122724 0.77936395 0.60075024 0.87356752 -10.853005 0 179600 -10.853009 -10.853009 -0.065767378 -0.0024502627 0.33585134 -0.53070321 -10.853009 0 179700 -10.85301 -10.85301 -0.12288302 -0.14206836 -0.21036922 -0.016211461 -10.85301 0 179800 -10.853011 -10.853011 -0.074802358 -0.029626581 -0.18728915 -0.0074913415 -10.853011 0 179900 -10.853011 -10.853011 -0.001346923 0.001190975 0.00047177617 -0.0057035201 -10.853011 0 180000 -10.853011 -10.853011 -0.00012828452 4.6286581e-05 -0.00066679556 0.00023565542 -10.853011 0 180062 -10.853011 -10.853011 -3.2079981e-05 -0.0001620534 4.1384095e-05 2.4429362e-05 -10.853011 0 Loop time of 3.82348 on 1 procs for 630 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 = -10.8529020792 -10.8530107772 -10.8530107772 Force two-norm initial, final = 0.0485215 4.61304e-07 Force max component initial, final = 0.0351571 4.25261e-07 Final line search alpha, max atom move = 1 4.25261e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2015 | 3.2015 | 3.2015 | 0.0 | 83.73 Neigh | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.62 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 4.21 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.03 Other | | 0.4357 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 180062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180062 -10.854581 -10.854581 -2.3224108 8.7975121 -8.9705067 -6.7942379 -10.854581 0 180100 -10.854614 -10.854614 0.002381274 -0.0062652093 0.0062381731 0.0071708582 -10.854614 0 180200 -10.854616 -10.854616 -0.017863779 -0.026641117 -0.0041510906 -0.022799129 -10.854616 0 180300 -10.854616 -10.854616 0.0040449046 -0.007072541 -0.00089350886 0.020100764 -10.854616 0 180400 -10.854616 -10.854616 0.016124708 0.029833519 0.0094370101 0.0091035948 -10.854616 0 180500 -10.854616 -10.854616 -0.012651536 -0.014311586 -0.012344155 -0.011298866 -10.854616 0 180600 -10.854616 -10.854616 1.2697694e-05 0.00014155146 -0.00012731732 2.3858945e-05 -10.854616 0 180700 -10.854616 -10.854616 0.00042653866 0.00061093264 0.00049167287 0.00017701047 -10.854616 0 180778 -10.854616 -10.854616 -1.462303e-08 3.7192071e-08 2.2251767e-07 -3.0357883e-07 -10.854616 0 Loop time of 4.34815 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8545808372 -10.854615611 -10.854615611 Force two-norm initial, final = 0.0377419 1.29195e-08 Force max component initial, final = 0.0235463 3.06094e-09 Final line search alpha, max atom move = 0.5 1.53047e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7913 | 3.7913 | 3.7913 | 0.0 | 87.19 Neigh | 0.0032439 | 0.0032439 | 0.0032439 | 0.0 | 0.07 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 4.16 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.03 Other | | 0.3712 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 180778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180778 -10.853871 -10.853871 0.85904472 8.2329584 -8.5560377 2.9002134 -10.853871 0 180800 -10.853885 -10.853885 -0.31864419 -0.29765083 -0.73808719 0.079805461 -10.853885 0 180900 -10.853886 -10.853886 0.0090683775 0.00070844926 0.024668093 0.0018285901 -10.853886 0 181000 -10.853886 -10.853886 3.0041158e-05 0.00057730956 -0.0002231741 -0.00026401199 -10.853886 0 181027 -10.853886 -10.853886 7.6062044e-05 0.00026062768 -6.6840197e-05 3.4398648e-05 -10.853886 0 Loop time of 1.50899 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8538714729 -10.8538856865 -10.8538856865 Force two-norm initial, final = 0.0321843 8.54686e-07 Force max component initial, final = 0.0224565 6.83941e-07 Final line search alpha, max atom move = 1 6.83941e-07 Iterations, force evaluations = 249 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 81.59 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.07 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 5.72 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.03 Other | | 0.1898 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 181027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181027 -10.850371 -10.850371 4.6502933 6.8948973 -7.4331256 14.489108 -10.850371 0 181100 -10.850488 -10.850488 0.87820551 -0.18839746 1.2102805 1.6127334 -10.850488 0 181200 -10.850491 -10.850491 0.058682041 0.0036668288 0.01188621 0.16049308 -10.850491 0 181300 -10.850491 -10.850491 0.058605211 0.078494226 0.038203378 0.059118029 -10.850491 0 181400 -10.850491 -10.850491 -0.0198394 -0.019356976 0.01257832 -0.052739545 -10.850491 0 181500 -10.850491 -10.850491 -0.047215258 -0.043064104 -0.026005963 -0.072575706 -10.850491 0 181600 -10.850491 -10.850491 -0.019039343 -0.019296128 -0.030217032 -0.0076048681 -10.850491 0 181700 -10.850491 -10.850491 -0.0064180545 -0.014757528 -0.0083967589 0.0039001232 -10.850491 0 181800 -10.850491 -10.850491 0.00020093835 0.00020132018 0.00022430455 0.00017719033 -10.850491 0 181900 -10.850491 -10.850491 -0.00030184914 -0.00038595889 -0.00046258972 -5.6998807e-05 -10.850491 0 182000 -10.850491 -10.850491 3.5901955e-05 5.5663387e-05 5.4092626e-05 -2.0501477e-06 -10.850491 0 182094 -10.850491 -10.850491 -3.3433577e-08 -4.5960339e-08 3.2882497e-08 -8.7222887e-08 -10.850491 0 Loop time of 6.43752 on 1 procs for 1067 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8503709495 -10.8504912022 -10.8504912022 Force two-norm initial, final = 0.0472884 4.36196e-10 Force max component initial, final = 0.0380298 2.28919e-10 Final line search alpha, max atom move = 0.5 1.1446e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4922 | 5.4922 | 5.4922 | 0.0 | 85.32 Neigh | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.03 Comm | 0.2298 | 0.2298 | 0.2298 | 0.0 | 3.57 Output | 0.016637 | 0.016637 | 0.016637 | 0.0 | 0.26 Modify | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.35 Other | | 0.6742 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 182094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182094 -10.84428 -10.84428 8.3691997 4.8980501 -5.8382681 26.047817 -10.84428 0 182100 -10.844523 -10.844523 -0.98786897 -0.090648804 -1.2004211 -1.672537 -10.844523 0 182200 -10.844633 -10.844633 0.70765601 0.8519095 0.79169634 0.47936218 -10.844633 0 182300 -10.844633 -10.844633 -0.091644739 -0.12533314 -0.03332563 -0.11627545 -10.844633 0 182400 -10.844633 -10.844633 0.013764915 -0.0076176613 0.055332064 -0.0064196578 -10.844633 0 182500 -10.844633 -10.844633 -0.022158832 -0.0092444325 -0.0048518581 -0.052380207 -10.844633 0 182600 -10.844633 -10.844633 0.0011991315 0.0013289026 0.0054729638 -0.0032044717 -10.844633 0 182700 -10.844633 -10.844633 0.012254606 0.017465727 0.0046461102 0.014651981 -10.844633 0 182800 -10.844633 -10.844633 -4.3113995e-06 -5.6816482e-05 -0.00026305022 0.00030693251 -10.844633 0 182815 -10.844633 -10.844633 3.6551631e-07 1.9920088e-06 -1.6714802e-06 7.7602033e-07 -10.844633 0 Loop time of 4.38993 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8442801346 -10.8446332496 -10.8446332496 Force two-norm initial, final = 0.0729875 1.97146e-07 Force max component initial, final = 0.0683789 4.11947e-08 Final line search alpha, max atom move = 0.5 2.05973e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7528 | 3.7528 | 3.7528 | 0.0 | 85.49 Neigh | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.59 Comm | 0.20953 | 0.20953 | 0.20953 | 0.0 | 4.77 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.03 Other | | 0.3998 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 182815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182815 -10.836341 -10.836341 11.310135 2.5876014 -4.1149588 35.457763 -10.836341 0 182900 -10.836957 -10.836957 0.4277422 0.2347031 0.61131398 0.43720952 -10.836957 0 183000 -10.836962 -10.836962 0.0097675322 -0.008470491 0.0061087813 0.031664306 -10.836962 0 183100 -10.836962 -10.836962 -0.0083275258 -0.0010523413 -0.01567962 -0.0082506165 -10.836962 0 183200 -10.836962 -10.836962 -0.00026134266 -0.00065585546 -0.00050306461 0.00037489208 -10.836962 0 183300 -10.836962 -10.836962 0.0003626201 -0.00011800363 0.00010621484 0.0010996491 -10.836962 0 183400 -10.836962 -10.836962 1.7441984e-05 2.0035956e-07 -1.0855252e-05 6.2980844e-05 -10.836962 0 183412 -10.836962 -10.836962 -2.3377718e-05 -0.00012890443 -7.7425616e-05 0.00013619689 -10.836962 0 Loop time of 3.65341 on 1 procs for 597 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 = -10.8363405482 -10.8369620642 -10.8369620642 Force two-norm initial, final = 0.0963558 5.36321e-07 Force max component initial, final = 0.0931077 3.57592e-07 Final line search alpha, max atom move = 1 3.57592e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1356 | 3.1356 | 3.1356 | 0.0 | 85.83 Neigh | 0.026059 | 0.026059 | 0.026059 | 0.0 | 0.71 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 2.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.03 Other | | 0.3869 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 183412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183412 -10.827493 -10.827493 13.149388 0.45469075 -2.5605259 41.553998 -10.827493 0 183500 -10.82831 -10.82831 0.049700085 -0.0034493747 1.589318 -1.4367684 -10.82831 0 183600 -10.828315 -10.828315 0.033999312 -0.015821347 -0.00027022071 0.1180895 -10.828315 0 183700 -10.828315 -10.828315 -0.039654997 -0.031259414 0.026939524 -0.1146451 -10.828315 0 183800 -10.828315 -10.828315 0.0045412319 0.0010392947 0.012354243 0.0002301581 -10.828315 0 183900 -10.828315 -10.828315 2.4267299e-05 -0.0012839547 0.00041893511 0.00093782146 -10.828315 0 184000 -10.828315 -10.828315 -5.9836795e-06 2.0214418e-05 -1.8332897e-05 -1.9832559e-05 -10.828315 0 184100 -10.828315 -10.828315 2.3457935e-06 3.2925138e-06 6.6991922e-07 3.0749474e-06 -10.828315 0 184118 -10.828315 -10.828315 1.4424383e-09 5.4834435e-09 6.9419558e-10 -1.8503241e-09 -10.828315 0 Loop time of 4.34048 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8274929432 -10.8283148979 -10.8283148979 Force two-norm initial, final = 0.112089 1.1546e-09 Force max component initial, final = 0.109159 2.27783e-10 Final line search alpha, max atom move = 0.5 1.13892e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.647 | 3.647 | 3.647 | 0.0 | 84.02 Neigh | 0.12753 | 0.12753 | 0.12753 | 0.0 | 2.94 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 2.77 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.03 Other | | 0.4441 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184118 -10.818573 -10.818573 13.951969 -1.1125472 -1.3690356 44.33749 -10.818573 0 184200 -10.819473 -10.819473 0.3767683 0.25320967 0.51581419 0.36128104 -10.819473 0 184300 -10.81948 -10.81948 -0.036539225 -0.29094402 -0.0022302575 0.1835566 -10.81948 0 184400 -10.81948 -10.81948 0.018052679 0.015309798 0.014904565 0.023943674 -10.81948 0 184500 -10.81948 -10.81948 -0.00053148082 -0.00071250987 0.0033345027 -0.0042164352 -10.81948 0 184547 -10.81948 -10.81948 3.8617204e-05 6.3180894e-05 -6.2802159e-05 0.00011547288 -10.81948 0 Loop time of 2.6669 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 = -10.8185729829 -10.8194803896 -10.8194803896 Force two-norm initial, final = 0.119394 8.70096e-07 Force max component initial, final = 0.116526 3.03455e-07 Final line search alpha, max atom move = 1 3.03455e-07 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2725 | 2.2725 | 2.2725 | 0.0 | 85.21 Neigh | 0.065172 | 0.065172 | 0.065172 | 0.0 | 2.44 Comm | 0.05702 | 0.05702 | 0.05702 | 0.0 | 2.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.03 Other | | 0.2713 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 184547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184547 -10.810182 -10.810182 13.745602 -2.1801413 -0.67794603 44.094894 -10.810182 0 184600 -10.811021 -10.811021 -1.5451409 0.95349633 -3.5575453 -2.0313736 -10.811021 0 184700 -10.811052 -10.811052 -0.16858207 -0.73471341 0.3416202 -0.11265299 -10.811052 0 184800 -10.811058 -10.811058 -0.32725369 0.19580127 -0.95108648 -0.22647587 -10.811058 0 184900 -10.811059 -10.811059 -0.26046126 -1.3645554 -0.25193044 0.83510204 -10.811059 0 185000 -10.81106 -10.81106 -0.0024839738 -0.00081363861 -0.010142173 0.0035038908 -10.81106 0 185100 -10.81106 -10.81106 -0.015773868 -0.022466058 -0.0051464895 -0.019709058 -10.81106 0 185200 -10.81106 -10.81106 -2.7109708e-05 5.3940058e-05 -4.1514049e-05 -9.3755132e-05 -10.81106 0 185300 -10.81106 -10.81106 -4.1363588e-06 -5.2663911e-05 6.3076573e-06 3.3947178e-05 -10.81106 0 185400 -10.81106 -10.81106 1.1491132e-06 -1.3442781e-05 -2.415204e-06 1.9305324e-05 -10.81106 0 185500 -10.81106 -10.81106 3.0552921e-06 2.5874106e-06 3.1714961e-06 3.4069697e-06 -10.81106 0 185584 -10.81106 -10.81106 1.2230445e-06 9.0893986e-07 1.1406324e-06 1.6195612e-06 -10.81106 0 Loop time of 6.34889 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8101818689 -10.8110601894 -10.8110601894 Force two-norm initial, final = 0.118731 8.45216e-09 Force max component initial, final = 0.115951 4.2585e-09 Final line search alpha, max atom move = 1 4.2585e-09 Iterations, force evaluations = 1037 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3644 | 5.3644 | 5.3644 | 0.0 | 84.49 Neigh | 0.069144 | 0.069144 | 0.069144 | 0.0 | 1.09 Comm | 0.26244 | 0.26244 | 0.26244 | 0.0 | 4.13 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.35 Other | | 0.6301 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 185584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185584 -10.802662 -10.802662 12.845159 -2.6921529 -0.24622936 41.473859 -10.802662 0 185600 -10.803325 -10.803325 1.8209762 -1.2233854 -5.6872164 12.37353 -10.803325 0 185700 -10.803428 -10.803428 0.16994661 -0.098674818 0.88037992 -0.27186528 -10.803428 0 185800 -10.80343 -10.80343 0.12097474 0.082038765 0.087848708 0.19303674 -10.80343 0 185900 -10.803431 -10.803431 -0.04510335 -0.0097304333 -0.02917744 -0.096402177 -10.803431 0 186000 -10.803431 -10.803431 0.0031837503 -0.064305962 0.044102223 0.02975499 -10.803431 0 186100 -10.803431 -10.803431 -0.00030371668 -0.00038754132 -0.0007075477 0.00018393898 -10.803431 0 186191 -10.803431 -10.803431 0.00074816034 0.00062801769 0.00063353027 0.00098293305 -10.803431 0 Loop time of 3.77984 on 1 procs for 607 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 = -10.8026615821 -10.8034307488 -10.8034307488 Force two-norm initial, final = 0.111708 3.50893e-06 Force max component initial, final = 0.10912 2.58606e-06 Final line search alpha, max atom move = 1 2.58606e-06 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0503 | 3.0503 | 3.0503 | 0.0 | 80.70 Neigh | 0.12161 | 0.12161 | 0.12161 | 0.0 | 3.22 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 3.20 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.03 Other | | 0.4855 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 186191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186191 -10.796164 -10.796164 11.31785 -3.0782339 0.033641921 36.998141 -10.796164 0 186200 -10.796628 -10.796628 -4.3223982 -22.668209 9.0680092 0.63300548 -10.796628 0 186300 -10.796759 -10.796759 -0.88401454 -0.60433347 -2.2544103 0.20670013 -10.796759 0 186400 -10.796775 -10.796775 -0.78083361 -0.91384802 -1.3496642 -0.078988636 -10.796775 0 186500 -10.796778 -10.796778 -0.18382236 -0.3220876 -0.24718824 0.017808756 -10.796778 0 186600 -10.796779 -10.796779 0.018964573 0.015659918 -0.011045744 0.052279544 -10.796779 0 186700 -10.796779 -10.796779 0.0092771982 0.016616379 -0.0011368564 0.012352072 -10.796779 0 186800 -10.796779 -10.796779 0.0025234949 -0.00019053383 0.009066236 -0.0013052175 -10.796779 0 186900 -10.796779 -10.796779 0.0019640251 -0.0016447861 0.0052475036 0.0022893579 -10.796779 0 187000 -10.796779 -10.796779 -0.0011577387 -0.00047793859 -0.0021881018 -0.00080717584 -10.796779 0 187022 -10.796779 -10.796779 -0.00075659495 -0.00018938962 -0.0016727155 -0.00040767969 -10.796779 0 Loop time of 5.10801 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7961641263 -10.7967788393 -10.7967788393 Force two-norm initial, final = 0.0997757 4.83558e-06 Force max component initial, final = 0.0973976 4.40539e-06 Final line search alpha, max atom move = 1 4.40539e-06 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2585 | 4.2585 | 4.2585 | 0.0 | 83.37 Neigh | 0.13571 | 0.13571 | 0.13571 | 0.0 | 2.66 Comm | 0.14085 | 0.14085 | 0.14085 | 0.0 | 2.76 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.41 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.43 Other | | 0.5303 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 187022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187022 -10.790711 -10.790711 9.4096024 -3.4024309 0.13904669 31.492192 -10.790711 0 187100 -10.791149 -10.791149 0.59590418 3.2522456 -0.17992903 -1.284604 -10.791149 0 187200 -10.791162 -10.791162 -0.047218935 -0.40540937 0.4810774 -0.21732483 -10.791162 0 187300 -10.791162 -10.791162 -0.025203815 -0.16956633 -0.064061359 0.15801624 -10.791162 0 187400 -10.791162 -10.791162 0.013680477 0.013190916 -0.01541631 0.043266826 -10.791162 0 187500 -10.791162 -10.791162 0.0063088738 -0.0053984911 0.019085999 0.0052391134 -10.791162 0 187600 -10.791162 -10.791162 -0.0034084703 -0.0012784903 -0.00441283 -0.0045340907 -10.791162 0 187694 -10.791162 -10.791162 -0.00019538106 -4.5573264e-05 -0.00025077727 -0.00028979265 -10.791162 0 Loop time of 4.11134 on 1 procs for 672 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 = -10.7907109468 -10.7911624044 -10.7911624044 Force two-norm initial, final = 0.0851417 1.01897e-06 Force max component initial, final = 0.0829454 7.63261e-07 Final line search alpha, max atom move = 1 7.63261e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4065 | 3.4065 | 3.4065 | 0.0 | 82.86 Neigh | 0.088377 | 0.088377 | 0.088377 | 0.0 | 2.15 Comm | 0.098268 | 0.098268 | 0.098268 | 0.0 | 2.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.03 Other | | 0.5166 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 187694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187694 -10.786252 -10.786252 7.5774058 -3.2315666 0.15803694 25.805747 -10.786252 0 187700 -10.786456 -10.786456 -0.4669297 1.0743414 -0.31388313 -2.1612473 -10.786456 0 187800 -10.786561 -10.786561 0.4681057 -1.6750748 1.2085057 1.8708862 -10.786561 0 187900 -10.786562 -10.786562 -0.033722586 0.0038366652 -0.1107817 0.0057772786 -10.786562 0 188000 -10.786562 -10.786562 -0.018786335 0.00078090654 -0.0049269011 -0.05221301 -10.786562 0 188100 -10.786562 -10.786562 0.033153965 0.057900093 0.028913381 0.012648422 -10.786562 0 188200 -10.786562 -10.786562 0.0077014725 -0.0034911441 0.0088563094 0.017739252 -10.786562 0 188300 -10.786562 -10.786562 0.004427983 0.017926752 0.005340364 -0.0099831668 -10.786562 0 188400 -10.786562 -10.786562 -0.0076500327 -0.0078797543 -0.0085898978 -0.0064804459 -10.786562 0 188500 -10.786562 -10.786562 -0.0012974253 -0.0019896435 0.00035215287 -0.0022547852 -10.786562 0 188600 -10.786562 -10.786562 -1.0715078e-06 -6.3802437e-07 -1.2747636e-06 -1.3017355e-06 -10.786562 0 188676 -10.786562 -10.786562 4.0256466e-08 1.1983577e-07 -1.7794157e-07 1.788752e-07 -10.786562 0 Loop time of 5.932 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7862521207 -10.7865619016 -10.7865619016 Force two-norm initial, final = 0.0699274 1.10744e-09 Force max component initial, final = 0.0679982 4.71335e-10 Final line search alpha, max atom move = 1 4.71335e-10 Iterations, force evaluations = 982 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.16 | 5.16 | 5.16 | 0.0 | 86.99 Neigh | 0.06977 | 0.06977 | 0.06977 | 0.0 | 1.18 Comm | 0.23105 | 0.23105 | 0.23105 | 0.0 | 3.89 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.03 Other | | 0.4689 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 188676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188676 -10.782742 -10.782742 5.971254 -2.5457799 0.15490865 20.304633 -10.782742 0 188700 -10.78292 -10.78292 -3.7626728 -3.4964539 -4.4168226 -3.3747417 -10.78292 0 188800 -10.782939 -10.782939 -0.15501929 -0.20582514 -0.19917075 -0.060061966 -10.782939 0 188900 -10.782939 -10.782939 0.082365085 0.025737678 0.064342491 0.15701509 -10.782939 0 189000 -10.782939 -10.782939 0.0079932767 -0.0062535558 0.0061452181 0.024088168 -10.782939 0 189100 -10.782939 -10.782939 -6.3697173e-05 -0.0065393752 0.0011655822 0.0051827015 -10.782939 0 189199 -10.782939 -10.782939 3.8252023e-07 -2.6629328e-06 5.0714539e-07 3.3033481e-06 -10.782939 0 Loop time of 3.18411 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7827422117 -10.7829392101 -10.7829392101 Force two-norm initial, final = 0.0550451 1.86147e-08 Force max component initial, final = 0.0535225 8.70757e-09 Final line search alpha, max atom move = 1 8.70757e-09 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6305 | 2.6305 | 2.6305 | 0.0 | 82.61 Neigh | 0.027961 | 0.027961 | 0.027961 | 0.0 | 0.88 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 4.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.03 Other | | 0.3912 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 189199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189199 -10.780144 -10.780144 4.4745628 -1.7155076 0.13390557 15.00529 -10.780144 0 189200 -10.780149 -10.780149 -2.7528944 -3.5411217 -2.9632274 -1.754334 -10.780149 0 189300 -10.78025 -10.78025 -0.091264348 -0.0022088254 -0.28338655 0.011802333 -10.78025 0 189400 -10.780252 -10.780252 -0.10040156 -0.073224353 0.019900628 -0.24788096 -10.780252 0 189500 -10.780253 -10.780253 -0.16971067 -0.13127124 -0.25469586 -0.12316491 -10.780253 0 189600 -10.780255 -10.780255 0.020874727 0.017986167 0.046938214 -0.0023001986 -10.780255 0 189700 -10.780255 -10.780255 0.0019848618 -3.335313e-05 -0.0071023855 0.013090324 -10.780255 0 189800 -10.780255 -10.780255 0.01244061 0.025746937 0.019047501 -0.0074726081 -10.780255 0 189900 -10.780255 -10.780255 0.0075154002 0.010065632 -0.00087583695 0.013356406 -10.780255 0 190000 -10.780255 -10.780255 0.0031901285 0.0025882505 0.0016823815 0.0052997535 -10.780255 0 190100 -10.780255 -10.780255 -4.3394189e-05 -7.4146298e-05 1.1584091e-06 -5.7194679e-05 -10.780255 0 190176 -10.780255 -10.780255 2.5942421e-07 4.0956267e-08 3.4841194e-07 3.8890441e-07 -10.780255 0 Loop time of 5.86509 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7801436373 -10.7802547807 -10.7802547807 Force two-norm initial, final = 0.040649 1.72875e-09 Force max component initial, final = 0.0395654 1.02546e-09 Final line search alpha, max atom move = 1 1.02546e-09 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1161 | 5.1161 | 5.1161 | 0.0 | 87.23 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 0.77 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 2.26 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.03 Other | | 0.5691 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 190176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190176 -10.778415 -10.778415 3.0384016 -0.89157988 0.12382532 9.8829594 -10.778415 0 190200 -10.778458 -10.778458 -0.38399011 -1.0349112 -0.15080102 0.033741888 -10.778458 0 190300 -10.778463 -10.778463 -0.015584899 -0.21268942 0.20447534 -0.038540612 -10.778463 0 190400 -10.778465 -10.778465 -0.19688724 -0.38244626 0.04565087 -0.25386633 -10.778465 0 190500 -10.778465 -10.778465 0.10310189 0.035358692 0.2086411 0.065305883 -10.778465 0 190600 -10.778466 -10.778466 -0.0014344685 -0.034344222 0.008060138 0.021980678 -10.778466 0 190700 -10.778466 -10.778466 -0.0039567459 -0.003185022 -0.004838541 -0.0038466746 -10.778466 0 190800 -10.778466 -10.778466 -3.952041e-05 0.00014188071 3.2911446e-05 -0.00029335339 -10.778466 0 190868 -10.778466 -10.778466 2.5541397e-05 -1.9202351e-05 4.3671064e-06 9.1459435e-05 -10.778466 0 Loop time of 4.15131 on 1 procs for 692 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 = -10.7784150203 -10.7784655061 -10.7784655061 Force two-norm initial, final = 0.0267346 3.27028e-07 Force max component initial, final = 0.0260651 2.41215e-07 Final line search alpha, max atom move = 1 2.41215e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4848 | 3.4848 | 3.4848 | 0.0 | 83.94 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.57 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 3.63 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.52 Other | | 0.4701 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 190868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190868 -10.777529 -10.777529 1.6822556 -0.13026093 0.17434134 5.0026864 -10.777529 0 190900 -10.777543 -10.777543 -0.050865217 -0.059597869 -0.11071235 0.01771457 -10.777543 0 191000 -10.777544 -10.777544 0.01270579 0.051904417 0.018348877 -0.032135925 -10.777544 0 191100 -10.777544 -10.777544 -0.012716153 -0.006268799 -0.022457534 -0.0094221266 -10.777544 0 191200 -10.777544 -10.777544 0.0026705131 -0.0069282712 0.0074622978 0.0074775127 -10.777544 0 191300 -10.777544 -10.777544 -0.00024578269 0.00011072125 0.00011530132 -0.00096337063 -10.777544 0 191400 -10.777544 -10.777544 -0.00011482635 -0.00011396922 -0.0001317638 -9.8746041e-05 -10.777544 0 191500 -10.777544 -10.777544 1.9632442e-06 -5.2755645e-05 -2.4643273e-05 8.328865e-05 -10.777544 0 191574 -10.777544 -10.777544 -1.6206996e-09 6.7089011e-07 -5.8739709e-07 -8.8355117e-08 -10.777544 0 Loop time of 4.24631 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7775293695 -10.7775436749 -10.7775436749 Force two-norm initial, final = 0.0135229 1.24805e-08 Force max component initial, final = 0.0131961 4.19307e-09 Final line search alpha, max atom move = 0.5 2.09653e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6683 | 3.6683 | 3.6683 | 0.0 | 86.39 Neigh | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.53 Comm | 0.1474 | 0.1474 | 0.1474 | 0.0 | 3.47 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.03 Other | | 0.4064 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 191574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191574 -10.777482 -10.777482 0.013731022 -0.16864291 0.1079208 0.10191518 -10.777482 0 191600 -10.777483 -10.777483 0.0015689461 -0.0025822512 0.0032051664 0.0040839231 -10.777483 0 191700 -10.777483 -10.777483 -0.016327337 -0.0089838784 -0.019843072 -0.02015506 -10.777483 0 191800 -10.777483 -10.777483 0.0054121931 0.012135623 0.0049430185 -0.00084206244 -10.777483 0 191900 -10.777483 -10.777483 -6.5575696e-05 -7.9188727e-05 -0.00058365479 0.00046611643 -10.777483 0 191947 -10.777483 -10.777483 -2.1324931e-05 1.0437276e-05 5.6757984e-06 -8.0087869e-05 -10.777483 0 Loop time of 2.22046 on 1 procs for 373 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7774817838 -10.7774827879 -10.7774827879 Force two-norm initial, final = 0.000968702 2.92017e-07 Force max component initial, final = 0.000444884 2.11274e-07 Final line search alpha, max atom move = 0.5 1.05637e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9545 | 1.9545 | 1.9545 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070078 | 0.070078 | 0.070078 | 0.0 | 3.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.03 Other | | 0.195 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191947 -10.778269 -10.778269 -1.6655084 -0.34858113 0.014232883 -4.6621771 -10.778269 0 192000 -10.778281 -10.778281 0.054927266 -0.020487586 0.056534069 0.12873531 -10.778281 0 192100 -10.778281 -10.778281 0.03316108 0.0068823556 0.068850788 0.023750095 -10.778281 0 192200 -10.778281 -10.778281 0.00039555177 -0.00055021737 0.0014671611 0.00026971155 -10.778281 0 192300 -10.778281 -10.778281 3.08488e-07 -0.00012911446 0.00013767933 -7.6394071e-06 -10.778281 0 192400 -10.778281 -10.778281 0.00010499107 0.00014666586 7.644156e-05 9.1865802e-05 -10.778281 0 192415 -10.778281 -10.778281 3.280233e-07 2.4720793e-06 -5.5694822e-07 -9.310612e-07 -10.778281 0 Loop time of 2.83251 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7782692592 -10.7782808516 -10.7782808516 Force two-norm initial, final = 0.0125832 3.46344e-08 Force max component initial, final = 0.012299 9.10136e-09 Final line search alpha, max atom move = 0.5 4.55068e-09 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4246 | 2.4246 | 2.4246 | 0.0 | 85.60 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.04 Comm | 0.098245 | 0.098245 | 0.098245 | 0.0 | 3.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.3075 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192415 -10.779892 -10.779892 -2.8726522 0.37522932 0.035254757 -9.0284406 -10.779892 0 192500 -10.779935 -10.779935 0.0011767312 0.024042238 0.016319804 -0.036831848 -10.779935 0 192600 -10.779935 -10.779935 -0.0014157808 -0.041913037 -0.0019332393 0.039598934 -10.779935 0 192700 -10.779935 -10.779935 -0.004340336 -0.01573149 -0.016909639 0.019620121 -10.779935 0 192800 -10.779935 -10.779935 0.001739318 0.001172371 0.001468457 0.0025771261 -10.779935 0 192900 -10.779935 -10.779935 0.0053138166 0.0035077558 0.006799437 0.0056342571 -10.779935 0 192979 -10.779935 -10.779935 2.8348515e-07 -0.00034705945 -0.00052946544 0.00087737534 -10.779935 0 Loop time of 3.3684 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.779892445 -10.7799354874 -10.7799354874 Force two-norm initial, final = 0.0243214 2.86717e-06 Force max component initial, final = 0.0238153 2.31432e-06 Final line search alpha, max atom move = 1 2.31432e-06 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8409 | 2.8409 | 2.8409 | 0.0 | 84.34 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.03 Comm | 0.093373 | 0.093373 | 0.093373 | 0.0 | 2.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.03 Other | | 0.4318 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192979 -10.782371 -10.782371 -3.9657602 1.3053787 0.029916104 -13.232575 -10.782371 0 193000 -10.782453 -10.782453 0.37806504 -0.75552286 -2.2950559 4.1847739 -10.782453 0 193100 -10.782465 -10.782465 -0.02862064 -0.043451915 -0.035377305 -0.0070326995 -10.782465 0 193200 -10.782465 -10.782465 -0.010487277 0.0047860931 -0.017719489 -0.018528434 -10.782465 0 193300 -10.782465 -10.782465 -0.0058850711 -0.0060067193 -0.012838184 0.0011896896 -10.782465 0 193384 -10.782465 -10.782465 2.438759e-06 4.5832019e-06 -1.4978442e-06 4.2309193e-06 -10.782465 0 Loop time of 2.43509 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7823708526 -10.7824651203 -10.7824651203 Force two-norm initial, final = 0.0357919 3.07723e-07 Force max component initial, final = 0.0348997 5.67562e-08 Final line search alpha, max atom move = 0.5 2.83781e-08 Iterations, force evaluations = 405 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.039 | 2.039 | 2.039 | 0.0 | 83.73 Neigh | 0.0063894 | 0.0063894 | 0.0063894 | 0.0 | 0.26 Comm | 0.096419 | 0.096419 | 0.096419 | 0.0 | 3.96 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.87 Other | | 0.272 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 193384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193384 -10.785742 -10.785742 -5.0677838 2.1838713 -0.0079332329 -17.379289 -10.785742 0 193400 -10.785881 -10.785881 0.41757273 0.67255208 0.4824031 0.097763008 -10.785881 0 193500 -10.785907 -10.785907 0.03324425 0.030764763 0.041963223 0.027004764 -10.785907 0 193600 -10.785908 -10.785908 0.01532218 0.012157448 0.0071831216 0.026625971 -10.785908 0 193700 -10.785908 -10.785908 0.048183313 0.064547706 -0.002131723 0.082133955 -10.785908 0 193800 -10.785908 -10.785908 0.010523395 0.013126895 0.0054816833 0.012961607 -10.785908 0 193900 -10.785908 -10.785908 -0.0032751756 -0.0056523328 -0.010246577 0.0060733833 -10.785908 0 194000 -10.785908 -10.785908 -0.0006177353 -0.001562906 8.824879e-05 -0.00037854868 -10.785908 0 194093 -10.785908 -10.785908 8.5154886e-07 8.3652144e-06 1.5690547e-05 -2.1501115e-05 -10.785908 0 Loop time of 4.2655 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7857418637 -10.7859076513 -10.7859076513 Force two-norm initial, final = 0.0471488 2.88594e-07 Force max component initial, final = 0.0458263 6.33197e-08 Final line search alpha, max atom move = 0.5 3.16599e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.662 | 3.662 | 3.662 | 0.0 | 85.85 Neigh | 0.026868 | 0.026868 | 0.026868 | 0.0 | 0.63 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 3.46 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.01774 | 0.01774 | 0.01774 | 0.0 | 0.42 Other | | 0.411 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 194093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194093 -10.790042 -10.790042 -6.2061265 2.9438814 -0.027853213 -21.534408 -10.790042 0 194100 -10.790215 -10.790215 2.7488097 -0.1854498 3.8264459 4.6054329 -10.790215 0 194200 -10.7903 -10.7903 0.022452371 -0.042544608 0.088803409 0.021098313 -10.7903 0 194300 -10.790301 -10.790301 0.024420519 0.066803699 -0.068916124 0.075373982 -10.790301 0 194400 -10.790301 -10.790301 0.00077436269 0.002866535 -0.00010081618 -0.00044263076 -10.790301 0 194500 -10.790301 -10.790301 -0.00037649287 -0.0012716052 -0.0011041496 0.0012462762 -10.790301 0 194600 -10.790301 -10.790301 7.6837202e-05 0.0005403101 0.00018583313 -0.00049563163 -10.790301 0 194700 -10.790301 -10.790301 -5.2687058e-06 -5.8544305e-05 -3.4950108e-06 4.6233199e-05 -10.790301 0 194799 -10.790301 -10.790301 -5.5282916e-08 -4.1991148e-08 -1.086846e-07 -1.5173003e-08 -10.790301 0 Loop time of 4.28879 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7900417983 -10.7903006929 -10.7903006929 Force two-norm initial, final = 0.0584967 2.83965e-08 Force max component initial, final = 0.0567668 7.0108e-09 Final line search alpha, max atom move = 0.5 3.5054e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.591 | 3.591 | 3.591 | 0.0 | 83.73 Neigh | 0.067884 | 0.067884 | 0.067884 | 0.0 | 1.58 Comm | 0.22565 | 0.22565 | 0.22565 | 0.0 | 5.26 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.51 Other | | 0.3823 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 194799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194799 -10.795303 -10.795303 -7.6329212 3.1580041 -0.075528825 -25.981239 -10.795303 0 194800 -10.795318 -10.795318 3.7734667 5.9573064 4.7066692 0.6564244 -10.795318 0 194900 -10.795681 -10.795681 -0.30581694 -0.96009048 0.24439002 -0.20175035 -10.795681 0 195000 -10.795682 -10.795682 0.052298763 0.051393246 0.11201164 -0.006508598 -10.795682 0 195100 -10.795682 -10.795682 0.0090783356 0.036175912 -0.0017689318 -0.0071719736 -10.795682 0 195200 -10.795682 -10.795682 0.0042050731 0.002786035 0.01354002 -0.0037108357 -10.795682 0 195300 -10.795682 -10.795682 0.026440078 0.0079556584 0.020272872 0.051091703 -10.795682 0 195400 -10.795682 -10.795682 -0.00081016891 -0.0021099593 -0.0019680788 0.0016475314 -10.795682 0 195500 -10.795682 -10.795682 -9.914237e-05 2.3394033e-05 -0.00011947728 -0.00020134387 -10.795682 0 195505 -10.795682 -10.795682 -2.1278043e-07 4.5157686e-07 -1.6148351e-06 5.2491689e-07 -10.795682 0 Loop time of 4.26488 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7953025401 -10.795681853 -10.795681853 Force two-norm initial, final = 0.0704109 2.59851e-07 Force max component initial, final = 0.0684656 5.45822e-08 Final line search alpha, max atom move = 0.5 2.72911e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.524 | 3.524 | 3.524 | 0.0 | 82.63 Neigh | 0.070806 | 0.070806 | 0.070806 | 0.0 | 1.66 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 2.51 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.03 Other | | 0.5612 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 195505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195505 -10.801558 -10.801558 -9.1975937 2.7812876 -0.043631987 -30.330437 -10.801558 0 195600 -10.802055 -10.802055 0.52591819 0.073432837 0.29177637 1.2125454 -10.802055 0 195700 -10.802066 -10.802066 0.24757307 0.032264244 0.50635862 0.20409634 -10.802066 0 195800 -10.802069 -10.802069 0.077771271 0.3822927 0.031556088 -0.18053497 -10.802069 0 195900 -10.802075 -10.802075 0.074229848 -0.063716896 0.40917959 -0.12277315 -10.802075 0 196000 -10.802076 -10.802076 0.040003662 0.13803612 -0.031470847 0.013445718 -10.802076 0 196100 -10.802076 -10.802076 0.0063450623 0.018176618 0.0031851603 -0.0023265919 -10.802076 0 196200 -10.802076 -10.802076 0.00012073041 0.0011706753 -0.00086244087 5.3956835e-05 -10.802076 0 196300 -10.802076 -10.802076 9.4494983e-06 -8.854683e-05 0.00040964784 -0.00029275251 -10.802076 0 196400 -10.802076 -10.802076 -4.1308092e-06 -2.8260684e-05 -3.1997202e-05 4.7865459e-05 -10.802076 0 196500 -10.802076 -10.802076 4.6175504e-07 4.1201443e-06 -4.1437748e-07 -2.3205017e-06 -10.802076 0 196570 -10.802076 -10.802076 -8.8103104e-09 1.564794e-08 -3.777318e-08 -4.3056913e-09 -10.802076 0 Loop time of 6.55606 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8015576623 -10.8020756548 -10.8020756548 Force two-norm initial, final = 0.0819116 2.80797e-10 Force max component initial, final = 0.0798931 9.94558e-11 Final line search alpha, max atom move = 0.5 4.97279e-11 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3702 | 5.3702 | 5.3702 | 0.0 | 81.91 Neigh | 0.16388 | 0.16388 | 0.16388 | 0.0 | 2.50 Comm | 0.20389 | 0.20389 | 0.20389 | 0.0 | 3.11 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.03 Other | | 0.8156 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 71 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 : 196570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196570 -10.808777 -10.808777 -10.364896 2.4738741 0.1800656 -33.748628 -10.808777 0 196600 -10.809337 -10.809337 6.6944214 8.7635298 1.4588705 9.8608638 -10.809337 0 196700 -10.809421 -10.809421 0.52912402 0.6213779 1.285878 -0.31988384 -10.809421 0 196800 -10.809423 -10.809423 -0.060415834 -0.22812261 -0.24164245 0.28851756 -10.809423 0 196900 -10.809425 -10.809425 0.0014028317 0.10506791 0.065794124 -0.16665354 -10.809425 0 197000 -10.809425 -10.809425 -0.0078823445 0.018100551 -0.047586993 0.0058394087 -10.809425 0 197100 -10.809425 -10.809425 0.010392994 0.015882398 0.0078193226 0.0074772615 -10.809425 0 197200 -10.809425 -10.809425 -0.00043730216 -0.00056440494 -0.00030413752 -0.00044336403 -10.809425 0 197233 -10.809425 -10.809425 -2.2335904e-06 -1.7739851e-05 -2.7824753e-05 3.8863833e-05 -10.809425 0 Loop time of 4.12035 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8087766322 -10.8094250934 -10.8094250934 Force two-norm initial, final = 0.0910106 1.46997e-07 Force max component initial, final = 0.0888534 1.02324e-07 Final line search alpha, max atom move = 1 1.02324e-07 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3297 | 3.3297 | 3.3297 | 0.0 | 80.81 Neigh | 0.19817 | 0.19817 | 0.19817 | 0.0 | 4.81 Comm | 0.24185 | 0.24185 | 0.24185 | 0.0 | 5.87 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.03 Other | | 0.3491 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197233 -10.816811 -10.816811 -11.161494 2.0535193 0.52103022 -36.05903 -10.816811 0 197300 -10.817547 -10.817547 3.9405721 5.7087469 1.5800224 4.5329471 -10.817547 0 197400 -10.81756 -10.81756 0.24595212 -0.30830368 0.59540399 0.45075605 -10.81756 0 197500 -10.817562 -10.817562 -0.053326158 -0.18047771 -0.061949678 0.082448912 -10.817562 0 197600 -10.817563 -10.817563 -0.0096088362 0.035980899 -0.017575052 -0.047232355 -10.817563 0 197700 -10.817563 -10.817563 0.015882216 0.017171768 0.013519384 0.016955495 -10.817563 0 197800 -10.817563 -10.817563 -0.012713268 -0.012932133 -0.0096314908 -0.015576181 -10.817563 0 197900 -10.817563 -10.817563 0.0017337195 0.0014113399 0.0011922012 0.0025976173 -10.817563 0 197939 -10.817563 -10.817563 -2.7423755e-06 -7.9907988e-06 3.8940592e-06 -4.130387e-06 -10.817563 0 Loop time of 4.32561 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8168109606 -10.8175629598 -10.8175629598 Force two-norm initial, final = 0.0971687 4.86246e-07 Force max component initial, final = 0.0948857 8.83846e-08 Final line search alpha, max atom move = 0.5 4.41923e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5585 | 3.5585 | 3.5585 | 0.0 | 82.27 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 2.70 Comm | 0.13659 | 0.13659 | 0.13659 | 0.0 | 3.16 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.03 Other | | 0.512 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 197939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197939 -10.825379 -10.825379 -11.663981 1.0888407 0.97302548 -37.053808 -10.825379 0 198000 -10.826144 -10.826144 0.51740845 -0.057583618 0.68653693 0.92327203 -10.826144 0 198100 -10.826179 -10.826179 -0.4862916 -0.87797359 -0.45724101 -0.12366019 -10.826179 0 198200 -10.826181 -10.826181 -0.056094289 -0.0024017889 -0.099769655 -0.066111423 -10.826181 0 198300 -10.826183 -10.826183 0.28042915 0.37883096 -0.15749518 0.61995168 -10.826183 0 198400 -10.826184 -10.826184 0.013654084 0.018320065 0.0059728465 0.01666934 -10.826184 0 198500 -10.826184 -10.826184 0.0173616 0.018445747 0.0068831122 0.026755941 -10.826184 0 198600 -10.826184 -10.826184 0.0099289746 0.013746558 0.0053436825 0.010696683 -10.826184 0 198700 -10.826184 -10.826184 -0.00021063819 -0.00015880549 -0.00060618218 0.00013307311 -10.826184 0 Loop time of 4.64968 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8253790109 -10.8261835927 -10.8261835927 Force two-norm initial, final = 0.0997753 1.74277e-06 Force max component initial, final = 0.0974496 1.59344e-06 Final line search alpha, max atom move = 1 1.59344e-06 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0283 | 4.0283 | 4.0283 | 0.0 | 86.64 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 2.18 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 2.72 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.03 Other | | 0.3916 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 198700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198700 -10.834013 -10.834013 -11.404137 -0.18878726 1.8795742 -35.903197 -10.834013 0 198800 -10.834766 -10.834766 -0.42254591 0.30583282 -3.6221655 2.048695 -10.834766 0 198900 -10.834774 -10.834774 0.23584792 0.31554574 0.33544838 0.05654966 -10.834774 0 199000 -10.834775 -10.834775 -0.047252011 -0.20297447 0.044844843 0.016373593 -10.834775 0 199100 -10.834775 -10.834775 0.029048163 0.030761478 0.053900976 0.0024820363 -10.834775 0 199200 -10.834775 -10.834775 0.00025134473 0.0011764946 0.00089742907 -0.0013198895 -10.834775 0 199300 -10.834775 -10.834775 -2.8789936e-05 3.5496743e-05 -5.9078955e-06 -0.00011595866 -10.834775 0 199400 -10.834775 -10.834775 -1.3824295e-06 -1.9541983e-06 -7.9160493e-07 -1.4014852e-06 -10.834775 0 199461 -10.834775 -10.834775 3.6699305e-08 1.5506512e-07 2.7562497e-08 -7.25297e-08 -10.834775 0 Loop time of 4.71288 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8340127329 -10.8347754988 -10.8347754988 Force two-norm initial, final = 0.0967548 5.48497e-10 Force max component initial, final = 0.0943716 4.07327e-10 Final line search alpha, max atom move = 0.5 2.03664e-10 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9806 | 3.9806 | 3.9806 | 0.0 | 84.46 Neigh | 0.23095 | 0.23095 | 0.23095 | 0.0 | 4.90 Comm | 0.099089 | 0.099089 | 0.099089 | 0.0 | 2.10 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.03 Other | | 0.4005 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 59 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 : 199461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199461 -10.841988 -10.841988 -10.144419 -1.8544402 3.2711899 -31.850006 -10.841988 0 199500 -10.84253 -10.84253 -0.21751271 5.3037845 -9.8770189 3.9206963 -10.84253 0 199600 -10.842574 -10.842574 -0.39251568 -1.1106031 0.68073748 -0.74768138 -10.842574 0 199700 -10.84259 -10.84259 0.23616534 0.27121021 -0.050238016 0.48752383 -10.84259 0 199800 -10.842593 -10.842593 0.054998016 0.03890896 0.15051598 -0.024430898 -10.842593 0 199900 -10.842594 -10.842594 -0.0052431686 -0.010565803 -0.015216846 0.010053143 -10.842594 0 200000 -10.842594 -10.842594 -0.00059836453 -0.00012889577 -0.00013325022 -0.0015329476 -10.842594 0 200027 -10.842594 -10.842594 -0.00011971317 -6.1183582e-05 -0.00021985945 -7.8096472e-05 -10.842594 0 Loop time of 3.51961 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8419880991 -10.8425943848 -10.8425943848 Force two-norm initial, final = 0.086327 6.45907e-07 Force max component initial, final = 0.0836751 5.77344e-07 Final line search alpha, max atom move = 1 5.77344e-07 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7135 | 2.7135 | 2.7135 | 0.0 | 77.10 Neigh | 0.12061 | 0.12061 | 0.12061 | 0.0 | 3.43 Comm | 0.12419 | 0.12419 | 0.12419 | 0.0 | 3.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.61 Other | | 0.5396 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200027 -10.848411 -10.848411 -7.8645578 -3.8690228 4.9946825 -24.719333 -10.848411 0 200100 -10.848777 -10.848777 0.040251637 0.23532455 -0.12343906 0.0088694273 -10.848777 0 200200 -10.848781 -10.848781 -0.14736993 0.080835778 -0.32292082 -0.20002476 -10.848781 0 200300 -10.848781 -10.848781 -0.050370371 -0.098800457 -0.028075865 -0.02423479 -10.848781 0 200400 -10.848781 -10.848781 0.0021196825 0.00012679455 0.00085766663 0.0053745862 -10.848781 0 200500 -10.848781 -10.848781 0.002595356 0.0014932578 0.0013096882 0.0049831219 -10.848781 0 200515 -10.848781 -10.848781 1.6600849e-05 1.7707844e-05 2.8065672e-05 4.0290304e-06 -10.848781 0 Loop time of 2.99652 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8484113864 -10.8487807436 -10.8487807436 Force two-norm initial, final = 0.068645 1.8684e-07 Force max component initial, final = 0.0649139 7.36715e-08 Final line search alpha, max atom move = 0.5 3.68357e-08 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5956 | 2.5956 | 2.5956 | 0.0 | 86.62 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 1.14 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 3.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.2651 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 200515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200515 -10.852471 -10.852471 -4.7516059 -5.9789814 6.8124097 -15.088246 -10.852471 0 200600 -10.852604 -10.852604 0.53608705 0.091537929 0.15425733 1.3624659 -10.852604 0 200700 -10.85261 -10.85261 -0.069563883 -0.047049546 -0.45637643 0.29473432 -10.85261 0 200800 -10.852612 -10.852612 0.23967384 0.23526594 0.3272166 0.15653898 -10.852612 0 200900 -10.852613 -10.852613 0.024859824 0.10052578 0.050933904 -0.07688021 -10.852613 0 201000 -10.852614 -10.852614 -0.019927111 -0.025722026 0.0034029338 -0.037462242 -10.852614 0 201100 -10.852614 -10.852614 0.0035920116 -0.00036155206 0.0090044456 0.0021331412 -10.852614 0 201157 -10.852614 -10.852614 0.00043471206 0.00078613764 0.00023909506 0.00027890348 -10.852614 0 Loop time of 3.84873 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 = -10.8524709212 -10.8526135196 -10.8526135196 Force two-norm initial, final = 0.0471569 3.0474e-06 Force max component initial, final = 0.0396099 2.06359e-06 Final line search alpha, max atom move = 1 2.06359e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3224 | 3.3224 | 3.3224 | 0.0 | 86.32 Neigh | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.64 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 4.10 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.03 Other | | 0.3425 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 201157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201157 -10.853771 -10.853771 -1.3019699 -7.831456 8.3561715 -4.430625 -10.853771 0 201200 -10.853791 -10.853791 0.029094727 0.36534872 -0.23596534 -0.042099204 -10.853791 0 201300 -10.853791 -10.853791 0.0064474294 0.036551677 0.035037485 -0.052246874 -10.853791 0 201400 -10.853791 -10.853791 -0.031135857 0.00065082932 0.00053162021 -0.09459002 -10.853791 0 201500 -10.853791 -10.853791 -0.024782375 -0.022428746 -0.021595512 -0.030322866 -10.853791 0 201600 -10.853791 -10.853791 -0.0026574934 0.0068061947 -0.020522507 0.0057438326 -10.853791 0 201700 -10.853791 -10.853791 -0.00022483727 -0.00041172184 -1.0243613e-05 -0.00025254637 -10.853791 0 201798 -10.853791 -10.853791 -6.328208e-05 -0.00048898456 0.00040812567 -0.00010898735 -10.853791 0 Loop time of 3.81724 on 1 procs for 641 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 = -10.8537705882 -10.8537912341 -10.8537912341 Force two-norm initial, final = 0.0324001 1.70803e-06 Force max component initial, final = 0.0219329 1.28363e-06 Final line search alpha, max atom move = 1 1.28363e-06 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1856 | 3.1856 | 3.1856 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 3.05 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.57 Other | | 0.4935 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201798 -10.852519 -10.852519 1.8757241 -9.0800306 9.2785499 5.4286532 -10.852519 0 201800 -10.852526 -10.852526 -0.018351944 0.78710628 -0.18668784 -0.65547427 -10.852526 0 201900 -10.852544 -10.852544 -0.16122087 -0.16724862 -0.042106022 -0.27430797 -10.852544 0 202000 -10.852545 -10.852545 0.030110809 0.018808435 0.028549219 0.042974774 -10.852545 0 202100 -10.852545 -10.852545 -0.089601231 -0.047566078 -0.092740864 -0.12849675 -10.852545 0 202200 -10.852545 -10.852545 0.00613144 0.0049914875 0.0188405 -0.0054376672 -10.852545 0 202221 -10.852545 -10.852545 -0.0010890624 -0.0012399994 -0.0012440448 -0.00078314304 -10.852545 0 Loop time of 2.5334 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 = -10.8525193966 -10.8525447819 -10.8525447819 Force two-norm initial, final = 0.0371157 6.38688e-06 Force max component initial, final = 0.0243527 3.26465e-06 Final line search alpha, max atom move = 1 3.26465e-06 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 92.00 Neigh | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.08 Comm | 0.072237 | 0.072237 | 0.072237 | 0.0 | 2.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.1272 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202221 -10.848925 -10.848925 4.6144859 0.66358714 -1.4792224 14.659093 -10.848925 0 202300 -10.849041 -10.849041 -0.68775584 -1.092191 -0.25164431 -0.71943219 -10.849041 0 202400 -10.849042 -10.849042 -0.021058294 -0.042680399 -0.0033160121 -0.01717847 -10.849042 0 202500 -10.849042 -10.849042 0.00070515249 -0.0030992158 0.0030453434 0.0021693299 -10.849042 0 202600 -10.849042 -10.849042 0.00030605663 0.0015701435 -0.0017076464 0.0010556728 -10.849042 0 202672 -10.849042 -10.849042 5.306581e-06 3.9632835e-06 4.1054346e-05 -2.9097886e-05 -10.849042 0 Loop time of 2.71647 on 1 procs for 451 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 = -10.8489251455 -10.8490423492 -10.8490423492 Force two-norm initial, final = 0.0397433 1.39838e-07 Force max component initial, final = 0.0384771 1.07783e-07 Final line search alpha, max atom move = 1 1.07783e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3332 | 2.3332 | 2.3332 | 0.0 | 85.89 Neigh | 0.023678 | 0.023678 | 0.023678 | 0.0 | 0.87 Comm | 0.09793 | 0.09793 | 0.09793 | 0.0 | 3.61 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.2606 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 202672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202672 -10.845275 -10.845275 5.1953118 -8.819407 8.5443405 15.861002 -10.845275 0 202700 -10.845407 -10.845407 0.35516414 0.54000175 0.016290195 0.50920047 -10.845407 0 202800 -10.845414 -10.845414 -0.045883547 0.028123516 -0.095995275 -0.069778883 -10.845414 0 202900 -10.845414 -10.845414 -0.11100255 -0.16386541 -0.12157901 -0.047563234 -10.845414 0 203000 -10.845415 -10.845415 -0.055434634 0.011175247 -0.10368807 -0.07379108 -10.845415 0 203100 -10.845415 -10.845415 -0.018943486 -0.034746499 -0.00087928297 -0.021204677 -10.845415 0 203200 -10.845415 -10.845415 0.013476782 0.022268769 0.0059826372 0.012178942 -10.845415 0 203291 -10.845415 -10.845415 0.000137608 -0.00020616949 0.00028346765 0.00033552583 -10.845415 0 Loop time of 3.74918 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8452754875 -10.8454148953 -10.8454148953 Force two-norm initial, final = 0.0535366 1.30493e-06 Force max component initial, final = 0.0416385 8.80771e-07 Final line search alpha, max atom move = 1 8.80771e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1959 | 3.1959 | 3.1959 | 0.0 | 85.24 Neigh | 0.0463 | 0.0463 | 0.0463 | 0.0 | 1.23 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 4.95 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.58 Other | | 0.2994 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 203291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203291 -10.840799 -10.840799 6.2034341 -8.8731768 7.9349944 19.548485 -10.840799 0 203300 -10.840943 -10.840943 -2.75866 -1.5958751 2.3190731 -8.9991781 -10.840943 0 203400 -10.840992 -10.840992 0.18752585 0.57305995 0.098841428 -0.10932383 -10.840992 0 203500 -10.840996 -10.840996 0.039515744 0.29189287 -0.011501968 -0.16184367 -10.840996 0 203600 -10.840998 -10.840998 -0.19125282 -0.22175255 -0.46182507 0.10981914 -10.840998 0 203700 -10.841001 -10.841001 0.046268201 0.083625251 0.13897135 -0.083792002 -10.841001 0 203800 -10.841001 -10.841001 0.054737161 0.10507847 0.046710902 0.012422111 -10.841001 0 203900 -10.841001 -10.841001 0.030028752 0.022081412 0.036170641 0.031834203 -10.841001 0 204000 -10.841001 -10.841001 -0.00042755026 0.0030725809 0.0044168443 -0.008772076 -10.841001 0 204100 -10.841001 -10.841001 -0.00021831388 0.00091083633 -0.00012997135 -0.0014358066 -10.841001 0 204107 -10.841001 -10.841001 -0.00015118967 -0.00016767479 -2.7360286e-05 -0.00025853395 -10.841001 0 Loop time of 4.9021 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8407986436 -10.8410007243 -10.8410007243 Force two-norm initial, final = 0.0612295 9.21887e-07 Force max component initial, final = 0.0513284 6.7878e-07 Final line search alpha, max atom move = 1 6.7878e-07 Iterations, force evaluations = 816 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1323 | 4.1323 | 4.1323 | 0.0 | 84.30 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.88 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 2.68 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.03 Other | | 0.5935 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204107 -10.83628 -10.83628 6.3774809 -8.1358534 6.9620964 20.3062 -10.83628 0 204200 -10.836486 -10.836486 -0.15155943 -0.013337928 -0.090797555 -0.35054281 -10.836486 0 204300 -10.836489 -10.836489 -0.095979722 0.0021116046 -0.077376138 -0.21267463 -10.836489 0 204400 -10.83649 -10.83649 -0.13963409 0.035911238 -0.092481946 -0.36233156 -10.83649 0 204500 -10.836493 -10.836493 -0.091069146 -0.034788822 0.22139948 -0.45981809 -10.836493 0 204600 -10.836493 -10.836493 -0.057893533 0.058248992 -0.15551161 -0.076417978 -10.836493 0 204700 -10.836493 -10.836493 -0.0058311254 -0.0023665919 -0.016028348 0.00090156353 -10.836493 0 204800 -10.836494 -10.836494 -0.0033563263 -0.0021441057 -0.0034335675 -0.0044913056 -10.836494 0 204891 -10.836494 -10.836494 1.2611061e-05 5.7932849e-05 -3.5931386e-05 1.583172e-05 -10.836494 0 Loop time of 4.72498 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 = -10.8362797927 -10.8364935045 -10.8364935045 Force two-norm initial, final = 0.0614856 3.47037e-07 Force max component initial, final = 0.0533298 1.52211e-07 Final line search alpha, max atom move = 1 1.52211e-07 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9898 | 3.9898 | 3.9898 | 0.0 | 84.44 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 0.52 Comm | 0.19139 | 0.19139 | 0.19139 | 0.0 | 4.05 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.03 Other | | 0.5172 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 204891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204891 -10.832225 -10.832225 5.8421216 -7.0061538 5.7107493 18.821769 -10.832225 0 204900 -10.832354 -10.832354 -3.4604402 2.9543549 -2.7447902 -10.590885 -10.832354 0 205000 -10.832395 -10.832395 0.22588438 0.46779626 -0.12603405 0.33589091 -10.832395 0 205100 -10.832403 -10.832403 0.43645395 0.91670874 0.63198559 -0.23933248 -10.832403 0 205200 -10.832405 -10.832405 0.25964236 0.52564296 0.12167097 0.13161314 -10.832405 0 205300 -10.832407 -10.832407 0.0028645129 0.013462634 -0.063243395 0.0583743 -10.832407 0 205400 -10.832407 -10.832407 0.022586197 0.048278251 0.019152748 0.00032759113 -10.832407 0 205500 -10.832407 -10.832407 -0.00047908875 -0.00049904497 -0.00045678955 -0.00048143171 -10.832407 0 205600 -10.832407 -10.832407 1.1398265e-07 -6.7338465e-06 6.3143355e-06 7.6145896e-07 -10.832407 0 205700 -10.832407 -10.832407 -1.0570454e-07 -8.5741295e-08 -1.1728232e-07 -1.1408999e-07 -10.832407 0 205701 -10.832407 -10.832407 -1.0570454e-07 -8.5741295e-08 -1.1728232e-07 -1.1408999e-07 -10.832407 0 Loop time of 4.87634 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8322251811 -10.8324069929 -10.8324069929 Force two-norm initial, final = 0.0559549 6.0367e-10 Force max component initial, final = 0.0494431 3.08138e-10 Final line search alpha, max atom move = 0.5 1.54069e-10 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.248 | 4.248 | 4.248 | 0.0 | 87.11 Neigh | 0.036974 | 0.036974 | 0.036974 | 0.0 | 0.76 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 2.27 Output | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.34 Modify | 0.017906 | 0.017906 | 0.017906 | 0.0 | 0.37 Other | | 0.4463 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 205701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205701 -10.828941 -10.828941 4.9400905 -5.3598488 4.3590772 15.821043 -10.828941 0 205800 -10.829068 -10.829068 -0.10488122 -0.18804814 -0.18793525 0.061339725 -10.829068 0 205900 -10.829069 -10.829069 0.080020612 0.064829667 0.06957463 0.10565754 -10.829069 0 206000 -10.829069 -10.829069 -0.027363958 0.0095451689 0.0089681182 -0.10060516 -10.829069 0 206100 -10.829069 -10.829069 0.0030616722 0.0019281573 0.0030477628 0.0042090965 -10.829069 0 206200 -10.829069 -10.829069 0.00011148205 0.00025333404 0.00015768802 -7.6575902e-05 -10.829069 0 206298 -10.829069 -10.829069 3.623444e-07 -1.0969226e-06 -1.2597694e-06 3.4437251e-06 -10.829069 0 Loop time of 3.60488 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.828940836 -10.8290692676 -10.8290692676 Force two-norm initial, final = 0.0462922 1.62475e-08 Force max component initial, final = 0.0415699 9.04802e-09 Final line search alpha, max atom move = 1 9.04802e-09 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1332 | 3.1332 | 3.1332 | 0.0 | 86.92 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.60 Comm | 0.16422 | 0.16422 | 0.16422 | 0.0 | 4.56 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.03 Other | | 0.2843 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 206298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206298 -10.82658 -10.82658 3.732108 -3.5667753 3.0764446 11.686655 -10.82658 0 206300 -10.826584 -10.826584 0.21031306 1.1230643 0.72154929 -1.2136744 -10.826584 0 206400 -10.82665 -10.82665 0.44106578 0.38997305 0.67657992 0.25664436 -10.82665 0 206500 -10.826651 -10.826651 -0.052382441 0.044567257 -0.030114837 -0.17159974 -10.826651 0 206600 -10.826651 -10.826651 -0.057168751 0.078695996 -0.15716052 -0.093041732 -10.826651 0 206700 -10.826652 -10.826652 -0.044506823 -0.038491467 -0.052460403 -0.0425686 -10.826652 0 206800 -10.826652 -10.826652 -0.028621107 -0.035543604 -0.042422674 -0.0078970415 -10.826652 0 206900 -10.826652 -10.826652 -0.0096734139 0.0081001086 -0.020497984 -0.016622366 -10.826652 0 207000 -10.826652 -10.826652 -0.0094328522 -0.0082206417 -0.012640247 -0.0074376682 -10.826652 0 207100 -10.826652 -10.826652 -0.00023254126 -0.00019390636 -0.00024566043 -0.00025805698 -10.826652 0 207200 -10.826652 -10.826652 4.6063785e-06 0.00013078276 -9.1341526e-05 -2.5622097e-05 -10.826652 0 207288 -10.826652 -10.826652 -8.8298059e-07 -1.3174833e-06 -1.8487673e-06 5.1730883e-07 -10.826652 0 Loop time of 5.95497 on 1 procs for 990 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 = -10.8265796222 -10.8266518109 -10.8266518109 Force two-norm initial, final = 0.0338275 6.16784e-09 Force max component initial, final = 0.0307129 4.85921e-09 Final line search alpha, max atom move = 1 4.85921e-09 Iterations, force evaluations = 990 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2086 | 5.2086 | 5.2086 | 0.0 | 87.47 Neigh | 0.0032701 | 0.0032701 | 0.0032701 | 0.0 | 0.05 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 1.89 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.03 Other | | 0.6281 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 207288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207288 -10.825191 -10.825191 2.1565803 -2.1534907 1.8219029 6.8013287 -10.825191 0 207300 -10.825213 -10.825213 0.027784965 -0.10525249 -0.15841983 0.34702722 -10.825213 0 207400 -10.825218 -10.825218 -0.14587167 -0.21515934 -0.065024325 -0.15743134 -10.825218 0 207500 -10.825218 -10.825218 -0.053486244 -0.026299829 -0.16904408 0.034885173 -10.825218 0 207600 -10.825218 -10.825218 -0.021803417 -0.072989583 -0.010870229 0.018449562 -10.825218 0 207700 -10.825218 -10.825218 -0.0015480696 0.01634306 -0.0090716477 -0.011915621 -10.825218 0 207800 -10.825218 -10.825218 -0.00035153366 -0.0023284355 0.00022169222 0.0010521423 -10.825218 0 207900 -10.825218 -10.825218 -1.6521085e-06 3.1890575e-06 1.191751e-06 -9.337134e-06 -10.825218 0 207978 -10.825218 -10.825218 -7.6067118e-07 -7.6423161e-06 1.8492014e-06 3.5111012e-06 -10.825218 0 Loop time of 4.16704 on 1 procs for 690 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.825190923 -10.825218144 -10.825218144 Force two-norm initial, final = 0.0198236 2.35646e-08 Force max component initial, final = 0.0178768 2.00897e-08 Final line search alpha, max atom move = 1 2.00897e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5267 | 3.5267 | 3.5267 | 0.0 | 84.63 Neigh | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.05 Comm | 0.26481 | 0.26481 | 0.26481 | 0.0 | 6.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.03 Other | | 0.3718 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 207978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207978 -10.824773 -10.824773 0.52368116 -0.96552716 0.60932764 1.927243 -10.824773 0 208000 -10.824776 -10.824776 -0.032464702 -0.033086852 -0.024422535 -0.039884719 -10.824776 0 208100 -10.824776 -10.824776 -0.034568258 -0.062756289 0.060198592 -0.10114708 -10.824776 0 208200 -10.824776 -10.824776 -0.0055106367 -0.0081864364 4.6018259e-05 -0.0083914921 -10.824776 0 208300 -10.824776 -10.824776 -0.00041531634 -0.0005223821 -0.00044829787 -0.00027526906 -10.824776 0 208389 -10.824776 -10.824776 4.23739e-07 -4.2611786e-05 3.00392e-05 1.3843803e-05 -10.824776 0 Loop time of 2.45222 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8247726696 -10.8247763922 -10.8247763922 Force two-norm initial, final = 0.00611697 1.84801e-07 Force max component initial, final = 0.00506607 1.12016e-07 Final line search alpha, max atom move = 0.5 5.60081e-08 Iterations, force evaluations = 411 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.169 | 2.169 | 2.169 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087556 | 0.087556 | 0.087556 | 0.0 | 3.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.03 Other | | 0.1947 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208389 -10.825325 -10.825325 -0.95916819 0.26981808 -0.54454409 -2.6027786 -10.825325 0 208400 -10.825328 -10.825328 0.86631441 0.93142022 0.68847 0.97905302 -10.825328 0 208500 -10.825329 -10.825329 0.072486595 -0.030901393 0.15586627 0.092494912 -10.825329 0 208600 -10.825329 -10.825329 0.017880484 0.016360842 0.02208208 0.01519853 -10.825329 0 208700 -10.825329 -10.825329 -0.0020391053 0.0050595429 -0.0072474905 -0.0039293684 -10.825329 0 208751 -10.825329 -10.825329 0.0019999214 0.0024948296 0.0019991062 0.0015058285 -10.825329 0 Loop time of 2.1851 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 = -10.8253252187 -10.8253288352 -10.8253288352 Force two-norm initial, final = 0.00717289 9.59956e-06 Force max component initial, final = 0.00684199 6.55795e-06 Final line search alpha, max atom move = 1 6.55795e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 88.03 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.05 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 2.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.2142 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208751 -10.826834 -10.826834 -2.2957095 1.6287129 -1.6681467 -6.8476948 -10.826834 0 208800 -10.826858 -10.826858 0.30384517 0.41116097 0.13671129 0.36366323 -10.826858 0 208900 -10.826858 -10.826858 0.051307957 -0.041789414 0.11804078 0.077672503 -10.826858 0 209000 -10.826858 -10.826858 0.013427206 0.021234555 -0.024136791 0.043183854 -10.826858 0 209100 -10.826858 -10.826858 0.0072326204 0.0031019226 0.018678299 -8.2360196e-05 -10.826858 0 209200 -10.826858 -10.826858 0.00015954318 -0.012054308 0.011509508 0.0010234299 -10.826858 0 209300 -10.826858 -10.826858 0.00045245273 0.00062561184 -0.00018603154 0.00091777789 -10.826858 0 209349 -10.826858 -10.826858 -0.00025855221 -0.00015219659 -0.00029388374 -0.00032957631 -10.826858 0 Loop time of 3.60814 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 = -10.8268338531 -10.826858454 -10.826858454 Force two-norm initial, final = 0.0194091 1.47052e-06 Force max component initial, final = 0.018 8.66343e-07 Final line search alpha, max atom move = 1 8.66343e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0772 | 3.0772 | 3.0772 | 0.0 | 85.28 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.66 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 4.10 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.03 Other | | 0.358 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 209349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209349 -10.829271 -10.829271 -3.415618 3.2317915 -2.7707569 -10.707889 -10.829271 0 209400 -10.829331 -10.829331 -0.050238108 0.13027622 -0.16503255 -0.11595799 -10.829331 0 209500 -10.829334 -10.829334 0.02683332 -0.0078729523 0.091036798 -0.0026638845 -10.829334 0 209600 -10.829334 -10.829334 0.063296314 0.09471364 0.066811795 0.028363506 -10.829334 0 209700 -10.829334 -10.829334 0.0026249918 -0.00022698275 0.0015925474 0.0065094106 -10.829334 0 209800 -10.829334 -10.829334 0.0014439961 -0.0017366987 0.00073295623 0.0053357308 -10.829334 0 209900 -10.829334 -10.829334 3.9417728e-06 2.9325112e-05 -1.3786271e-06 -1.6121166e-05 -10.829334 0 210000 -10.829334 -10.829334 -1.5055449e-05 -2.8231654e-05 -5.4569818e-06 -1.1477711e-05 -10.829334 0 210018 -10.829334 -10.829334 -1.0968617e-05 2.1524555e-07 -5.5157217e-06 -2.7605375e-05 -10.829334 0 Loop time of 4.02443 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8292713869 -10.8293338539 -10.8293338539 Force two-norm initial, final = 0.0309246 7.4071e-08 Force max component initial, final = 0.0281444 7.25593e-08 Final line search alpha, max atom move = 1 7.25593e-08 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4698 | 3.4698 | 3.4698 | 0.0 | 86.22 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 0.61 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 3.43 Output | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.41 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.03 Other | | 0.3738 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 210018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210018 -10.832567 -10.832567 -4.2965736 5.0152256 -3.8449012 -14.060045 -10.832567 0 210100 -10.832675 -10.832675 0.23915428 1.0664643 -0.20880905 -0.14019238 -10.832675 0 210200 -10.832677 -10.832677 -0.035445286 -0.23620435 0.084166478 0.045702011 -10.832677 0 210300 -10.832677 -10.832677 -0.02299393 0.027468075 -0.11858824 0.022138377 -10.832677 0 210400 -10.832678 -10.832678 -0.0013902719 -0.018457565 0.012425028 0.0018617214 -10.832678 0 210500 -10.832678 -10.832678 -0.0053082298 -0.015010662 0.0015633316 -0.0024773593 -10.832678 0 210600 -10.832678 -10.832678 -0.0014899384 -0.0031232938 -0.0098199448 0.0084734234 -10.832678 0 210700 -10.832678 -10.832678 -3.4739425e-05 0.00035683173 -0.00018283728 -0.00027821273 -10.832678 0 210729 -10.832678 -10.832678 -4.1643016e-07 -1.1192155e-06 4.067381e-05 -4.0803885e-05 -10.832678 0 Loop time of 4.29129 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8325669559 -10.8326775574 -10.8326775574 Force two-norm initial, final = 0.0413534 2.09595e-07 Force max component initial, final = 0.0369499 1.07238e-07 Final line search alpha, max atom move = 0.5 5.36189e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5998 | 3.5998 | 3.5998 | 0.0 | 83.89 Neigh | 0.046213 | 0.046213 | 0.046213 | 0.0 | 1.08 Comm | 0.1884 | 0.1884 | 0.1884 | 0.0 | 4.39 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.017692 | 0.017692 | 0.017692 | 0.0 | 0.41 Other | | 0.439 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 210729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210729 -10.836572 -10.836572 -5.130472 6.4284813 -4.9940725 -16.825825 -10.836572 0 210800 -10.836731 -10.836731 0.17507739 0.35684525 0.13215887 0.036228067 -10.836731 0 210900 -10.836732 -10.836732 -0.042819607 -0.11439405 -0.27960928 0.26554451 -10.836732 0 211000 -10.836732 -10.836732 -0.0011040668 -0.00078086589 0.0034950256 -0.0060263601 -10.836732 0 211100 -10.836732 -10.836732 0.0010355601 0.00087846322 0.0022397348 -1.1517587e-05 -10.836732 0 211115 -10.836732 -10.836732 5.3663058e-05 5.1465245e-05 -0.00045421773 0.00056374165 -10.836732 0 Loop time of 2.35937 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 = -10.8365715257 -10.8367321878 -10.8367321878 Force two-norm initial, final = 0.0501138 2.57762e-06 Force max component initial, final = 0.0442106 1.48135e-06 Final line search alpha, max atom move = 1 1.48135e-06 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9873 | 1.9873 | 1.9873 | 0.0 | 84.23 Neigh | 0.066362 | 0.066362 | 0.066362 | 0.0 | 2.81 Comm | 0.09195 | 0.09195 | 0.09195 | 0.0 | 3.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.017134 | 0.017134 | 0.017134 | 0.0 | 0.73 Other | | 0.1965 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211115 -10.841019 -10.841019 -5.7531537 7.3118879 -6.1110004 -18.460349 -10.841019 0 211200 -10.841214 -10.841214 0.11624988 0.094280341 0.07595304 0.17851626 -10.841214 0 211300 -10.841214 -10.841214 -0.013545983 -0.014573058 -0.024027497 -0.0020373945 -10.841214 0 211400 -10.841214 -10.841214 0.0001441547 0.011247063 0.001459391 -0.01227399 -10.841214 0 211500 -10.841214 -10.841214 0.00011037507 -0.0044651289 0.0054013093 -0.00060505514 -10.841214 0 211600 -10.841214 -10.841214 0.0004280064 -0.00011255732 0.00069739293 0.00069918358 -10.841214 0 211700 -10.841214 -10.841214 -0.00018575181 -0.00059293252 0.00020760097 -0.0001719239 -10.841214 0 211783 -10.841214 -10.841214 3.0522486e-05 -4.9609445e-05 5.9898606e-05 8.1278296e-05 -10.841214 0 Loop time of 4.08703 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8410187766 -10.8412143914 -10.8412143914 Force two-norm initial, final = 0.0556652 2.99426e-07 Force max component initial, final = 0.0484952 2.13533e-07 Final line search alpha, max atom move = 1 2.13533e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4415 | 3.4415 | 3.4415 | 0.0 | 84.20 Neigh | 0.050011 | 0.050011 | 0.050011 | 0.0 | 1.22 Comm | 0.15883 | 0.15883 | 0.15883 | 0.0 | 3.89 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.53 Other | | 0.4148 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211783 -10.845475 -10.845475 -5.7587931 7.9861283 -7.0298714 -18.232636 -10.845475 0 211800 -10.845643 -10.845643 0.58965802 1.1404833 -1.43143 2.0599208 -10.845643 0 211900 -10.845668 -10.845668 -0.019309882 -0.06730864 0.017296759 -0.0079177647 -10.845668 0 212000 -10.845668 -10.845668 0.0019609123 0.025440488 -0.012403739 -0.0071540117 -10.845668 0 212100 -10.845668 -10.845668 -0.0028719888 -0.045253984 0.02520056 0.011437458 -10.845668 0 212200 -10.845668 -10.845668 -0.0013020423 -0.0027655586 0.00055339259 -0.0016939609 -10.845668 0 212300 -10.845668 -10.845668 0.0018089249 0.0012010419 0.0018738928 0.0023518399 -10.845668 0 212400 -10.845668 -10.845668 5.3107919e-05 2.1651516e-05 9.0145266e-05 4.7526975e-05 -10.845668 0 212494 -10.845668 -10.845668 -1.581484e-08 2.6915656e-06 -3.9775077e-06 1.2384975e-06 -10.845668 0 Loop time of 4.28736 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8454746634 -10.8456683365 -10.8456683365 Force two-norm initial, final = 0.0565017 1.50804e-08 Force max component initial, final = 0.047886 1.04455e-08 Final line search alpha, max atom move = 0.5 5.22277e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.595 | 3.595 | 3.595 | 0.0 | 83.85 Neigh | 0.067492 | 0.067492 | 0.067492 | 0.0 | 1.57 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 3.45 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.03 Other | | 0.4754 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 212494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212494 -10.84931 -10.84931 -5.1291445 8.0502643 -7.769872 -15.667826 -10.84931 0 212500 -10.849409 -10.849409 -3.0714395 -1.9846935 -5.9210502 -1.3085748 -10.849409 0 212600 -10.849453 -10.849453 -0.0050663354 0.35656999 -0.69683211 0.32506311 -10.849453 0 212700 -10.849454 -10.849454 -0.10650619 -0.11752808 -0.053288532 -0.14870196 -10.849454 0 212800 -10.849455 -10.849455 -0.033210168 0.020399784 -0.053102334 -0.066927955 -10.849455 0 212900 -10.849455 -10.849455 -0.02565933 0.007480348 -0.11670938 0.03225104 -10.849455 0 213000 -10.849455 -10.849455 -0.0032526995 -0.0060224965 -0.0054097732 0.0016741713 -10.849455 0 213100 -10.849455 -10.849455 -0.0025570017 0.0026156585 0.00036928766 -0.010655951 -10.849455 0 213200 -10.849455 -10.849455 -5.0851071e-05 6.4279313e-05 -0.00027927768 6.2445153e-05 -10.849455 0 213300 -10.849455 -10.849455 5.6409389e-05 5.3249432e-05 7.9695337e-05 3.6283398e-05 -10.849455 0 213400 -10.849455 -10.849455 1.3435942e-06 2.3970095e-06 6.1314483e-07 1.0206281e-06 -10.849455 0 213465 -10.849455 -10.849455 1.2316438e-08 7.0954983e-09 1.697443e-08 1.2879386e-08 -10.849455 0 Loop time of 5.86701 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 = -10.8493098085 -10.8494549377 -10.8494549377 Force two-norm initial, final = 0.0514182 6.93806e-11 Force max component initial, final = 0.0411406 4.45703e-11 Final line search alpha, max atom move = 1 4.45703e-11 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8851 | 4.8851 | 4.8851 | 0.0 | 83.26 Neigh | 0.045184 | 0.045184 | 0.045184 | 0.0 | 0.77 Comm | 0.24642 | 0.24642 | 0.24642 | 0.0 | 4.20 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.38 Other | | 0.6677 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 213465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213465 -10.851744 -10.851744 -3.3569971 7.979844 -8.0851319 -9.9657035 -10.851744 0 213500 -10.851803 -10.851803 0.72239441 0.76705272 0.32490411 1.0752264 -10.851803 0 213600 -10.851807 -10.851807 -0.016472161 -0.011342591 -0.032829934 -0.0052439584 -10.851807 0 213700 -10.851807 -10.851807 -0.0040463111 -0.0020463178 -0.0019567865 -0.0081358291 -10.851807 0 213791 -10.851807 -10.851807 0.00016402911 0.00052916208 -0.00047782398 0.00044074924 -10.851807 0 Loop time of 1.97848 on 1 procs for 326 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 = -10.8517436583 -10.8518067003 -10.8518067003 Force two-norm initial, final = 0.040136 2.48426e-06 Force max component initial, final = 0.0261629 1.38872e-06 Final line search alpha, max atom move = 1 1.38872e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.695 | 1.695 | 1.695 | 0.0 | 85.67 Neigh | 0.040089 | 0.040089 | 0.040089 | 0.0 | 2.03 Comm | 0.068828 | 0.068828 | 0.068828 | 0.0 | 3.48 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.03 Other | | 0.1738 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 213791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213791 -10.851976 -10.851976 -0.40586386 7.5011314 -7.7108196 -1.0079034 -10.851976 0 213800 -10.851984 -10.851984 0.12777383 -0.76867953 1.7001853 -0.54818427 -10.851984 0 213900 -10.851985 -10.851985 0.046988414 0.25768476 -0.021023423 -0.095696095 -10.851985 0 214000 -10.851985 -10.851985 -0.058635898 -0.10641732 -0.011381503 -0.058108871 -10.851985 0 214100 -10.851985 -10.851985 0.0076435889 0.0049289372 0.0095380916 0.0084637377 -10.851985 0 214200 -10.851985 -10.851985 -0.0042974717 -0.014799853 -0.0075102528 0.0094176901 -10.851985 0 214300 -10.851985 -10.851985 0.0015864819 0.0016883849 0.0019757871 0.0010952738 -10.851985 0 214400 -10.851985 -10.851985 -0.0013020548 0.00020768975 -0.0017419459 -0.0023719081 -10.851985 0 214403 -10.851985 -10.851985 -0.001108901 -0.00042935894 -0.0016152466 -0.0012820975 -10.851985 0 Loop time of 3.66992 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 = -10.8519762677 -10.8519853076 -10.8519853076 Force two-norm initial, final = 0.0284223 6.29829e-06 Force max component initial, final = 0.0202407 4.24073e-06 Final line search alpha, max atom move = 1 4.24073e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.189 | 3.189 | 3.189 | 0.0 | 86.90 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.03 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 1.14 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.03 Other | | 0.4366 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 214403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214403 -10.849479 -10.849479 3.2845402 6.3050932 -6.6879718 10.236499 -10.849479 0 214500 -10.849543 -10.849543 0.15808916 0.19206454 0.089043785 0.19315916 -10.849543 0 214600 -10.849543 -10.849543 -0.053344996 -0.046043159 -0.093868183 -0.020123646 -10.849543 0 214700 -10.849543 -10.849543 -0.00076599525 0.0034078604 0.00063126651 -0.0063371126 -10.849543 0 214741 -10.849543 -10.849543 -0.00013364949 -0.00040092964 -0.00011678313 0.00011676429 -10.849543 0 Loop time of 2.03487 on 1 procs for 338 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 = -10.8494785982 -10.8495434747 -10.8495434747 Force two-norm initial, final = 0.0367092 1.37948e-06 Force max component initial, final = 0.0268702 1.05242e-06 Final line search alpha, max atom move = 1 1.05242e-06 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7604 | 1.7604 | 1.7604 | 0.0 | 86.51 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.05 Comm | 0.093514 | 0.093514 | 0.093514 | 0.0 | 4.60 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.1791 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214741 -10.844289 -10.844289 7.1115021 4.488099 -5.1980021 22.044409 -10.844289 0 214800 -10.844539 -10.844539 0.49484328 2.468047 -1.8755293 0.89201217 -10.844539 0 214900 -10.844546 -10.844546 -0.009544424 0.097580118 -0.070148801 -0.056064588 -10.844546 0 215000 -10.844546 -10.844546 0.0066935324 -0.0067540369 0.025155169 0.0016794651 -10.844546 0 215100 -10.844546 -10.844546 -0.00014218276 -0.00053291119 0.00032244277 -0.00021607987 -10.844546 0 215200 -10.844546 -10.844546 4.0605931e-05 0.00018920711 -0.00035582758 0.00028843826 -10.844546 0 215300 -10.844546 -10.844546 -4.0420258e-06 -4.9020084e-06 -5.7583846e-06 -1.4656844e-06 -10.844546 0 215400 -10.844546 -10.844546 6.1741879e-07 1.2205943e-06 7.5937077e-07 -1.2770869e-07 -10.844546 0 215431 -10.844546 -10.844546 2.9480777e-08 6.5686022e-08 -1.6515911e-09 2.4407899e-08 -10.844546 0 Loop time of 4.21628 on 1 procs for 690 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 = -10.8442892928 -10.8445464959 -10.8445464959 Force two-norm initial, final = 0.0620932 2.24342e-10 Force max component initial, final = 0.0578718 1.72482e-10 Final line search alpha, max atom move = 1 1.72482e-10 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5836 | 3.5836 | 3.5836 | 0.0 | 84.99 Neigh | 0.047454 | 0.047454 | 0.047454 | 0.0 | 1.13 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 4.16 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.03 Other | | 0.4081 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 215431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215431 -10.837039 -10.837039 10.297183 2.3238299 -3.5643452 32.132063 -10.837039 0 215500 -10.837546 -10.837546 -0.16139878 -0.34056721 -0.25888604 0.11525692 -10.837546 0 215600 -10.837554 -10.837554 0.40514243 0.16982296 0.7721407 0.27346363 -10.837554 0 215700 -10.837555 -10.837555 0.12369547 0.11485534 0.25274305 0.0034880159 -10.837555 0 215800 -10.837555 -10.837555 0.027161276 0.0042636788 0.047995175 0.029224974 -10.837555 0 215900 -10.837555 -10.837555 -0.0026142331 0.0055047847 0.0018399426 -0.015187427 -10.837555 0 216000 -10.837555 -10.837555 0.00018395024 -0.0002299282 -8.9719127e-05 0.00087149803 -10.837555 0 216001 -10.837555 -10.837555 0.00026837197 0.0010621206 0.00060027852 -0.00085728322 -10.837555 0 Loop time of 3.47946 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 = -10.837039432 -10.8375546963 -10.8375546963 Force two-norm initial, final = 0.0872685 4.74314e-06 Force max component initial, final = 0.0843747 2.79021e-06 Final line search alpha, max atom move = 1 2.79021e-06 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9446 | 2.9446 | 2.9446 | 0.0 | 84.63 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 0.81 Comm | 0.081815 | 0.081815 | 0.081815 | 0.0 | 2.35 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.03 Other | | 0.4237 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 216001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216001 -10.828652 -10.828652 12.408778 0.26536252 -2.0809881 39.04196 -10.828652 0 216100 -10.829377 -10.829377 0.29092746 -0.90945681 0.74397928 1.0382599 -10.829377 0 216200 -10.829383 -10.829383 -0.12260428 -0.05532952 -0.21168325 -0.10080007 -10.829383 0 216300 -10.829383 -10.829383 -0.08464468 -0.14530101 -0.0054526271 -0.1031804 -10.829383 0 216400 -10.829383 -10.829383 0.0061810861 0.0045951594 0.0098834409 0.0040646581 -10.829383 0 216500 -10.829383 -10.829383 0.0015868733 0.0072965723 -0.0095654849 0.0070295327 -10.829383 0 216600 -10.829383 -10.829383 0.0075296001 0.00090671021 0.0091164501 0.01256564 -10.829383 0 216680 -10.829383 -10.829383 9.6604683e-05 9.5543964e-05 -0.00012755323 0.00032182332 -10.829383 0 Loop time of 4.22487 on 1 procs for 679 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.828652455 -10.8293834774 -10.8293834774 Force two-norm initial, final = 0.105261 1.25113e-06 Force max component initial, final = 0.102556 8.45278e-07 Final line search alpha, max atom move = 1 8.45278e-07 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7012 | 3.7012 | 3.7012 | 0.0 | 87.60 Neigh | 0.10908 | 0.10908 | 0.10908 | 0.0 | 2.58 Comm | 0.066199 | 0.066199 | 0.066199 | 0.0 | 1.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.03 Other | | 0.3468 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 216680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216680 -10.820003 -10.820003 13.443119 -1.2984332 -0.93653414 42.564323 -10.820003 0 216700 -10.82077 -10.82077 -0.769343 -1.1553668 -0.84405368 -0.30860851 -10.82077 0 216800 -10.82084 -10.82084 -0.7774777 -1.0175327 -0.43932641 -0.87557404 -10.82084 0 216900 -10.820845 -10.820845 -0.0084596241 0.01308332 -0.028580518 -0.0098816742 -10.820845 0 217000 -10.820845 -10.820845 -0.0015256405 -0.011169293 0.0097640422 -0.0031716704 -10.820845 0 217100 -10.820845 -10.820845 -0.00045214329 -0.00014171645 0.0003667662 -0.0015814796 -10.820845 0 217200 -10.820845 -10.820845 -4.2554619e-05 -3.3874866e-05 -5.4707641e-05 -3.9081351e-05 -10.820845 0 217300 -10.820845 -10.820845 -7.7651259e-06 -8.615985e-06 -1.5132484e-05 4.5309094e-07 -10.820845 0 217320 -10.820845 -10.820845 -3.1021751e-07 9.8044409e-06 -3.1550477e-06 -7.5800457e-06 -10.820845 0 Loop time of 3.91155 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8200031878 -10.820844688 -10.820844688 Force two-norm initial, final = 0.114611 3.36874e-08 Force max component initial, final = 0.111859 2.57829e-08 Final line search alpha, max atom move = 1 2.57829e-08 Iterations, force evaluations = 640 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2071 | 3.2071 | 3.2071 | 0.0 | 81.99 Neigh | 0.068082 | 0.068082 | 0.068082 | 0.0 | 1.74 Comm | 0.23548 | 0.23548 | 0.23548 | 0.0 | 6.02 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.03 Other | | 0.3995 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217320 -10.811742 -10.811742 13.440484 -2.3549682 -0.25337266 42.929794 -10.811742 0 217400 -10.812569 -10.812569 -1.1146457 -0.49358417 1.6483816 -4.4987345 -10.812569 0 217500 -10.812579 -10.812579 0.0077060276 -0.022236049 -0.0075511162 0.052905248 -10.812579 0 217600 -10.812579 -10.812579 -0.01707012 -0.0035802076 -0.023110898 -0.024519253 -10.812579 0 217700 -10.812579 -10.812579 -0.0035130109 -0.0041568061 -0.0036104258 -0.0027718008 -10.812579 0 217800 -10.812579 -10.812579 -0.0003815703 -0.00069424594 -0.00087865407 0.00042818911 -10.812579 0 217900 -10.812579 -10.812579 -4.4987097e-05 -0.00019019023 -0.00032632709 0.00038155603 -10.812579 0 218000 -10.812579 -10.812579 2.1663029e-06 1.0870137e-06 9.4412331e-07 4.4677716e-06 -10.812579 0 218027 -10.812579 -10.812579 -2.6191515e-08 -4.9717778e-08 -6.9465164e-09 -2.1910251e-08 -10.812579 0 Loop time of 4.35479 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8117418184 -10.8125788532 -10.8125788532 Force two-norm initial, final = 0.115617 2.77441e-09 Force max component initial, final = 0.112877 6.4864e-10 Final line search alpha, max atom move = 0.5 3.2432e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7443 | 3.7443 | 3.7443 | 0.0 | 85.98 Neigh | 0.049789 | 0.049789 | 0.049789 | 0.0 | 1.14 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 2.94 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.03 Other | | 0.431 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 218027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218027 -10.804263 -10.804263 12.674587 -2.8392504 0.11487491 40.748137 -10.804263 0 218100 -10.804998 -10.804998 -0.32464598 -0.90997771 -0.16535946 0.10139923 -10.804998 0 218200 -10.805009 -10.805009 -0.015093011 -0.0015087009 -0.060228091 0.01645776 -10.805009 0 218300 -10.805009 -10.805009 0.01824217 0.025071073 0.028238017 0.0014174214 -10.805009 0 218400 -10.805009 -10.805009 0.0058729238 0.0035383492 -0.00080442016 0.014884842 -10.805009 0 218500 -10.805009 -10.805009 -0.0079953321 -0.0090249518 -0.0075730108 -0.0073880336 -10.805009 0 218600 -10.805009 -10.805009 9.0860749e-06 5.0299079e-05 3.6657174e-05 -5.9698029e-05 -10.805009 0 218697 -10.805009 -10.805009 -7.4217704e-06 -1.2738673e-05 -1.5389237e-05 5.862599e-06 -10.805009 0 Loop time of 4.12622 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8042632282 -10.805009313 -10.805009313 Force two-norm initial, final = 0.10979 6.06479e-08 Force max component initial, final = 0.107199 4.05048e-08 Final line search alpha, max atom move = 1 4.05048e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4661 | 3.4661 | 3.4661 | 0.0 | 84.00 Neigh | 0.077425 | 0.077425 | 0.077425 | 0.0 | 1.88 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 4.45 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.03 Other | | 0.3973 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 218697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218697 -10.797761 -10.797761 11.231753 -3.2092217 0.29445328 36.610028 -10.797761 0 218700 -10.797816 -10.797816 10.805739 5.1149045 1.4897991 25.812513 -10.797816 0 218800 -10.798363 -10.798363 -0.17797227 -0.18950995 -0.13177529 -0.21263158 -10.798363 0 218900 -10.798365 -10.798365 -0.09560537 -0.038868654 -0.21288705 -0.035060403 -10.798365 0 219000 -10.798366 -10.798366 -0.046145205 -0.017548915 -0.081098705 -0.039787996 -10.798366 0 219100 -10.798366 -10.798366 -0.025527564 -0.031723815 -0.02411788 -0.020740997 -10.798366 0 219200 -10.798366 -10.798366 0.0011344494 0.0032466299 0.0014043498 -0.0012476315 -10.798366 0 219300 -10.798366 -10.798366 -0.00034773717 -0.0030078522 -0.0041991767 0.0061638175 -10.798366 0 219357 -10.798366 -10.798366 -0.00032803202 -0.00041939252 -0.0014023057 0.00083760215 -10.798366 0 Loop time of 4.04728 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7977612781 -10.7983658011 -10.7983658011 Force two-norm initial, final = 0.0987681 4.44692e-06 Force max component initial, final = 0.0963648 3.69277e-06 Final line search alpha, max atom move = 1 3.69277e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4449 | 3.4449 | 3.4449 | 0.0 | 85.12 Neigh | 0.052742 | 0.052742 | 0.052742 | 0.0 | 1.30 Comm | 0.14654 | 0.14654 | 0.14654 | 0.0 | 3.62 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.042063 | 0.042063 | 0.042063 | 0.0 | 1.04 Other | | 0.3608 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 219357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219357 -10.792295 -10.792295 9.4514506 -3.4109654 0.33466556 31.430652 -10.792295 0 219400 -10.792715 -10.792715 0.46465861 1.3960066 2.0121677 -2.0141985 -10.792715 0 219500 -10.792744 -10.792744 -0.14384017 -0.096069032 0.10121773 -0.43666919 -10.792744 0 219600 -10.792745 -10.792745 -0.028743337 -0.22624538 0.020899369 0.119116 -10.792745 0 219700 -10.792745 -10.792745 0.053202994 0.014263265 0.065440206 0.079905512 -10.792745 0 219800 -10.792746 -10.792746 0.034608261 0.03431857 0.030760383 0.03874583 -10.792746 0 219900 -10.792746 -10.792746 0.018336862 0.0079775535 0.03075339 0.016279642 -10.792746 0 220000 -10.792746 -10.792746 0.034895399 0.044807558 0.023927371 0.035951269 -10.792746 0 220100 -10.792746 -10.792746 0.00066572798 0.001597141 -0.0029274596 0.0033275025 -10.792746 0 220200 -10.792746 -10.792746 3.0678449e-05 1.9598485e-05 0.00014668326 -7.4246396e-05 -10.792746 0 220291 -10.792746 -10.792746 -1.5451055e-06 -6.4786745e-05 0.00011338066 -5.322923e-05 -10.792746 0 Loop time of 5.70446 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7922953679 -10.7927456146 -10.7927456146 Force two-norm initial, final = 0.0849716 3.7739e-07 Force max component initial, final = 0.0827734 2.98705e-07 Final line search alpha, max atom move = 1 2.98705e-07 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.864 | 4.864 | 4.864 | 0.0 | 85.27 Neigh | 0.071293 | 0.071293 | 0.071293 | 0.0 | 1.25 Comm | 0.17712 | 0.17712 | 0.17712 | 0.0 | 3.10 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.042468 | 0.042468 | 0.042468 | 0.0 | 0.74 Other | | 0.5493 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 26 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 : 220291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220291 -10.787836 -10.787836 7.5726071 -3.2830564 0.24644718 25.754431 -10.787836 0 220300 -10.788065 -10.788065 -1.3622605 -10.856448 12.718188 -5.9485221 -10.788065 0 220400 -10.788145 -10.788145 0.16178387 0.31217002 0.36921166 -0.19603005 -10.788145 0 220500 -10.788145 -10.788145 0.030105158 0.0070184778 0.018680122 0.064616875 -10.788145 0 220600 -10.788145 -10.788145 -0.015069809 -0.01365991 -0.01623288 -0.015316636 -10.788145 0 220700 -10.788145 -10.788145 -0.0065361351 -0.0041170456 0.0012858451 -0.016777205 -10.788145 0 220800 -10.788145 -10.788145 5.0713089e-05 0.00012098789 0.00048804259 -0.00045689122 -10.788145 0 220900 -10.788145 -10.788145 2.5098842e-06 3.2814136e-06 2.4903639e-06 1.7578752e-06 -10.788145 0 220921 -10.788145 -10.788145 1.674452e-05 -1.0417162e-05 2.7381456e-05 3.3269265e-05 -10.788145 0 Loop time of 3.84152 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7878364914 -10.7881451927 -10.7881451927 Force two-norm initial, final = 0.0698006 1.16925e-07 Force max component initial, final = 0.0678549 8.76535e-08 Final line search alpha, max atom move = 1 8.76535e-08 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4079 | 3.4079 | 3.4079 | 0.0 | 88.71 Neigh | 0.0065258 | 0.0065258 | 0.0065258 | 0.0 | 0.17 Comm | 0.16146 | 0.16146 | 0.16146 | 0.0 | 4.20 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.03 Other | | 0.2642 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 220921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220921 -10.784325 -10.784325 5.8771787 -2.7146163 0.17847544 20.167677 -10.784325 0 221000 -10.784519 -10.784519 0.61936662 0.78323168 0.40693883 0.66792936 -10.784519 0 221100 -10.78452 -10.78452 -0.051837857 -0.25114837 -0.0090073175 0.10464212 -10.78452 0 221200 -10.78452 -10.78452 -0.063189068 -0.057190136 -0.050191555 -0.082185513 -10.78452 0 221300 -10.78452 -10.78452 -1.7311972e-05 0.00085471254 0.0015882125 -0.002494861 -10.78452 0 221370 -10.78452 -10.78452 0.00099673722 0.00086515996 0.001027684 0.0010973677 -10.78452 0 Loop time of 2.71491 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7843247614 -10.7845196727 -10.7845196727 Force two-norm initial, final = 0.0547366 4.98309e-06 Force max component initial, final = 0.053155 2.89228e-06 Final line search alpha, max atom move = 1 2.89228e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 84.77 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.80 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 4.66 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.03 Other | | 0.2643 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 221370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221370 -10.781716 -10.781716 4.3286233 -1.9494415 0.098010042 14.837301 -10.781716 0 221400 -10.781818 -10.781818 -0.16606269 0.99568238 -0.33366322 -1.1602073 -10.781818 0 221500 -10.781824 -10.781824 -0.31349377 -0.30444992 -0.34630162 -0.28972976 -10.781824 0 221600 -10.781825 -10.781825 -0.01844485 0.060029663 0.092853832 -0.20821805 -10.781825 0 221700 -10.781825 -10.781825 0.12058205 0.05739242 0.077622251 0.22673147 -10.781825 0 221800 -10.781825 -10.781825 -0.030746072 -0.077898683 0.04875232 -0.063091853 -10.781825 0 221900 -10.781825 -10.781825 0.010556052 -0.0038447403 0.02958541 0.0059274863 -10.781825 0 222000 -10.781825 -10.781825 0.0057699961 0.0090740901 0.0030484898 0.0051874083 -10.781825 0 222100 -10.781825 -10.781825 -0.003894097 -0.0041192612 -0.0057385098 -0.0018245201 -10.781825 0 222200 -10.781825 -10.781825 -0.0017431325 -0.0026619042 0.00059896064 -0.0031664539 -10.781825 0 222300 -10.781825 -10.781825 -0.0010124335 0.00043100951 -0.00211338 -0.00135493 -10.781825 0 222400 -10.781825 -10.781825 -0.000648814 -0.0021012697 -0.00078434996 0.00093917767 -10.781825 0 222500 -10.781825 -10.781825 -0.00093430371 -0.00098276287 0.00010895977 -0.001929108 -10.781825 0 222600 -10.781825 -10.781825 -4.6173595e-06 -5.9334057e-06 1.6241935e-06 -9.5428663e-06 -10.781825 0 222700 -10.781825 -10.781825 -2.3099324e-08 -1.4339405e-08 -1.3559066e-08 -4.1399502e-08 -10.781825 0 222719 -10.781825 -10.781825 1.2583845e-08 2.2328894e-08 2.8121109e-08 -1.2698469e-08 -10.781825 0 Loop time of 8.0921 on 1 procs for 1349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.781716145 -10.7818252912 -10.7818252912 Force two-norm initial, final = 0.0402768 1.14629e-10 Force max component initial, final = 0.0391175 7.41541e-11 Final line search alpha, max atom move = 1 7.41541e-11 Iterations, force evaluations = 1349 2693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8487 | 6.8487 | 6.8487 | 0.0 | 84.63 Neigh | 0.047471 | 0.047471 | 0.047471 | 0.0 | 0.59 Comm | 0.34165 | 0.34165 | 0.34165 | 0.0 | 4.22 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Modify | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 0.03 Other | | 0.8512 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 222719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222719 -10.779975 -10.779975 2.9423287 -1.0141438 0.10142176 9.7397082 -10.779975 0 222800 -10.780022 -10.780022 0.31058292 0.031452289 0.075383114 0.82491335 -10.780022 0 222900 -10.780023 -10.780023 0.042453773 0.18613308 0.066448093 -0.12521985 -10.780023 0 223000 -10.780024 -10.780024 -0.18242947 -0.20481741 -0.24172128 -0.10074972 -10.780024 0 223100 -10.780024 -10.780024 0.097385819 0.064528799 0.15710256 0.070526097 -10.780024 0 223200 -10.780024 -10.780024 0.0051432467 -0.022523019 0.027818544 0.010134215 -10.780024 0 223300 -10.780024 -10.780024 0.0080785355 0.0028820662 0.018774439 0.0025791018 -10.780024 0 223400 -10.780024 -10.780024 0.0051162928 0.0080104603 0.010483152 -0.0031447336 -10.780024 0 223500 -10.780024 -10.780024 3.5867564e-05 0.00017349446 5.974122e-05 -0.00012563298 -10.780024 0 223514 -10.780024 -10.780024 -0.00017261057 -0.00015942552 -3.6066008e-05 -0.00032234017 -10.780024 0 Loop time of 4.78273 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.779974897 -10.7800243028 -10.7800243028 Force two-norm initial, final = 0.0263866 9.79723e-07 Force max component initial, final = 0.0256838 8.50025e-07 Final line search alpha, max atom move = 1 8.50025e-07 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.186 | 4.186 | 4.186 | 0.0 | 87.52 Neigh | 0.023677 | 0.023677 | 0.023677 | 0.0 | 0.50 Comm | 0.14678 | 0.14678 | 0.14678 | 0.0 | 3.07 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.03 Other | | 0.4245 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 223514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223514 -10.779085 -10.779085 1.5773827 -0.23781869 0.13359858 4.8363683 -10.779085 0 223600 -10.779098 -10.779098 0.10699111 0.10084161 0.011809652 0.20832208 -10.779098 0 223700 -10.779098 -10.779098 0.028756191 0.037608395 0.061650612 -0.012990434 -10.779098 0 223800 -10.779098 -10.779098 0.024519737 0.013335208 0.0037247706 0.056499232 -10.779098 0 223900 -10.779098 -10.779098 0.0067499426 -0.00090756557 0.014409641 0.0067477529 -10.779098 0 224000 -10.779098 -10.779098 -8.2756284e-05 -0.00016108779 -0.0002925019 0.00020532085 -10.779098 0 224100 -10.779098 -10.779098 -3.7507435e-05 4.6681045e-05 -0.00010831849 -5.0884865e-05 -10.779098 0 224200 -10.779098 -10.779098 -8.3657649e-06 -2.4281352e-06 -1.4245113e-05 -8.4240468e-06 -10.779098 0 224220 -10.779098 -10.779098 3.8187558e-11 -2.7401693e-09 -1.5592294e-09 4.4139613e-09 -10.779098 0 Loop time of 4.22267 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7790845165 -10.7790982163 -10.7790982163 Force two-norm initial, final = 0.0130922 2.03666e-09 Force max component initial, final = 0.0127556 6.00777e-10 Final line search alpha, max atom move = 0.5 3.00389e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6781 | 3.6781 | 3.6781 | 0.0 | 87.10 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.53 Comm | 0.081858 | 0.081858 | 0.081858 | 0.0 | 1.94 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.03 Other | | 0.4385 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 224220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224220 -10.77905 -10.77905 -0.070971384 -0.19761986 0.064356136 -0.079650427 -10.77905 0 224300 -10.779051 -10.779051 0.071246048 0.11427552 0.10752676 -0.0080641343 -10.779051 0 224400 -10.779051 -10.779051 0.007139748 -0.0042843799 0.016504134 0.0091994894 -10.779051 0 224500 -10.779051 -10.779051 0.0047261806 -0.00088685992 0.0048567128 0.010208689 -10.779051 0 224600 -10.779051 -10.779051 0.00026360311 -0.00018214423 -0.00026456983 0.0012375234 -10.779051 0 224691 -10.779051 -10.779051 0.00011133871 2.3600227e-05 0.00060003692 -0.00028962103 -10.779051 0 Loop time of 2.8073 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 = -10.7790496563 -10.7790506283 -10.7790506283 Force two-norm initial, final = 0.000954963 1.84655e-06 Force max component initial, final = 0.000521251 1.58268e-06 Final line search alpha, max atom move = 1 1.58268e-06 Iterations, force evaluations = 471 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3316 | 2.3316 | 2.3316 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 2.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.03 Other | | 0.4054 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224691 -10.779868 -10.779868 -1.7044482 -0.24560789 -0.019906168 -4.8478306 -10.779868 0 224700 -10.779878 -10.779878 -0.20210041 -0.23958033 -0.24948291 -0.11723798 -10.779878 0 224800 -10.77988 -10.77988 0.0038501515 -0.055003669 0.029413781 0.037140343 -10.77988 0 224900 -10.77988 -10.77988 2.5399752e-05 -0.0007354517 0.00044951666 0.00036213429 -10.77988 0 225000 -10.77988 -10.77988 -7.5781199e-06 -4.5437928e-05 4.3662274e-06 1.8337341e-05 -10.77988 0 225012 -10.77988 -10.77988 1.9395598e-06 0.00013417346 -2.1938091e-05 -0.00010641669 -10.77988 0 Loop time of 1.92602 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7798681646 -10.7798802981 -10.7798802981 Force two-norm initial, final = 0.0130538 4.59832e-07 Force max component initial, final = 0.0127868 3.53875e-07 Final line search alpha, max atom move = 1 3.53875e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6418 | 1.6418 | 1.6418 | 0.0 | 85.24 Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.90 Comm | 0.052231 | 0.052231 | 0.052231 | 0.0 | 2.71 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.03 Other | | 0.2137 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225012 -10.781531 -10.781531 -2.9160771 0.47881611 -0.0093788538 -9.2176687 -10.781531 0 225100 -10.781575 -10.781575 0.061726864 0.029792503 -0.077199961 0.23258805 -10.781575 0 225200 -10.781575 -10.781575 0.0063149248 -0.00023830248 0.023052091 -0.0038690136 -10.781575 0 225300 -10.781575 -10.781575 9.1347028e-05 0.0034451847 0.0014356737 -0.0046068174 -10.781575 0 225400 -10.781575 -10.781575 0.0054628188 0.0070960136 0.0042739501 0.0050184925 -10.781575 0 225500 -10.781575 -10.781575 0.003030884 0.0014014803 0.0075668805 0.00012429123 -10.781575 0 225600 -10.781575 -10.781575 -0.00022676042 -3.5846546e-05 0.0003684097 -0.0010128444 -10.781575 0 225700 -10.781575 -10.781575 -0.0006375036 -0.00074442597 -0.00038208228 -0.00078600255 -10.781575 0 225728 -10.781575 -10.781575 -4.3084946e-06 5.4129295e-05 5.7240817e-05 -0.0001242956 -10.781575 0 Loop time of 4.2897 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7815311226 -10.7815752219 -10.7815752219 Force two-norm initial, final = 0.0248313 4.86855e-07 Force max component initial, final = 0.0243108 3.27816e-07 Final line search alpha, max atom move = 0.5 1.63908e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7374 | 3.7374 | 3.7374 | 0.0 | 87.12 Neigh | 0.023671 | 0.023671 | 0.023671 | 0.0 | 0.55 Comm | 0.17631 | 0.17631 | 0.17631 | 0.0 | 4.11 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.042195 | 0.042195 | 0.042195 | 0.0 | 0.98 Other | | 0.3099 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 225728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225728 -10.78405 -10.78405 -3.9325261 1.5289208 0.029455108 -13.355954 -10.78405 0 225800 -10.784141 -10.784141 -0.4366458 -0.70865896 0.015757756 -0.61703621 -10.784141 0 225900 -10.784144 -10.784144 0.13933024 0.042800432 0.23531414 0.13987613 -10.784144 0 226000 -10.784145 -10.784145 -0.13213958 -0.11064865 -0.2212748 -0.064495299 -10.784145 0 226100 -10.784145 -10.784145 -0.0048207792 -0.0085418196 0.0059257274 -0.011846245 -10.784145 0 226200 -10.784145 -10.784145 0.0022745514 0.0035118271 0.003413227 -0.00010139986 -10.784145 0 226300 -10.784145 -10.784145 -8.5020563e-05 -3.0620095e-05 -0.00013399108 -9.045051e-05 -10.784145 0 226400 -10.784145 -10.784145 1.4635843e-06 5.4909619e-06 -1.807848e-06 7.07639e-07 -10.784145 0 226434 -10.784145 -10.784145 -1.4209718e-09 7.3557783e-10 -5.3023748e-09 3.0388168e-10 -10.784145 0 Loop time of 4.24406 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7840498523 -10.7841449298 -10.7841449298 Force two-norm initial, final = 0.0361746 2.94373e-09 Force max component initial, final = 0.0352198 8.73586e-10 Final line search alpha, max atom move = 0.5 4.36793e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7192 | 3.7192 | 3.7192 | 0.0 | 87.63 Neigh | 0.026776 | 0.026776 | 0.026776 | 0.0 | 0.63 Comm | 0.22513 | 0.22513 | 0.22513 | 0.0 | 5.30 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.03 Other | | 0.2714 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 226434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226434 -10.787454 -10.787454 -5.0400676 2.3755876 -0.027982992 -17.467807 -10.787454 0 226500 -10.787609 -10.787609 -1.0220481 -0.63075503 -2.4387401 0.0033508214 -10.787609 0 226600 -10.787618 -10.787618 0.2579107 0.3598678 0.59233082 -0.17846652 -10.787618 0 226700 -10.78762 -10.78762 -0.25938013 -0.51705351 -0.26038727 -0.00069960958 -10.78762 0 226800 -10.787621 -10.787621 -0.017305264 -0.019817559 -0.023401196 -0.0086970373 -10.787621 0 226900 -10.787621 -10.787621 -0.015193982 -0.01120105 -0.064577341 0.030196444 -10.787621 0 227000 -10.787621 -10.787621 -0.00014725714 8.3372338e-05 -0.00038094759 -0.00014419616 -10.787621 0 227076 -10.787621 -10.787621 -5.7433731e-05 -0.0001760946 2.354164e-05 -1.9748238e-05 -10.787621 0 Loop time of 3.84622 on 1 procs for 642 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 = -10.7874541314 -10.787620705 -10.787620705 Force two-norm initial, final = 0.0474434 4.72772e-07 Force max component initial, final = 0.0460531 4.64121e-07 Final line search alpha, max atom move = 1 4.64121e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3116 | 3.3116 | 3.3116 | 0.0 | 86.10 Neigh | 0.025688 | 0.025688 | 0.025688 | 0.0 | 0.67 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 3.24 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.03 Other | | 0.3827 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 227076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227076 -10.791782 -10.791782 -6.257473 3.0219094 -0.094354529 -21.699974 -10.791782 0 227100 -10.792024 -10.792024 -0.16307813 -0.080303607 -0.34418989 -0.064740891 -10.792024 0 227200 -10.792041 -10.792041 0.92752538 1.1503164 1.1165983 0.51566142 -10.792041 0 227300 -10.792043 -10.792043 0.12865946 -0.0057604631 0.030621033 0.36111781 -10.792043 0 227400 -10.792044 -10.792044 -0.022100724 0.05487311 -0.09512561 -0.026049673 -10.792044 0 227500 -10.792044 -10.792044 0.0039567326 -0.0017488711 0.0021709845 0.011448084 -10.792044 0 227600 -10.792044 -10.792044 0.00021092668 0.00026694538 0.00025046872 0.00011536594 -10.792044 0 227700 -10.792044 -10.792044 -2.8055701e-05 -2.2975391e-05 -1.9933981e-05 -4.1257731e-05 -10.792044 0 227784 -10.792044 -10.792044 5.384888e-07 5.3389374e-07 5.4429918e-07 5.3727347e-07 -10.792044 0 Loop time of 4.27825 on 1 procs for 708 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7917824965 -10.7920436223 -10.7920436223 Force two-norm initial, final = 0.058953 4.12805e-09 Force max component initial, final = 0.0571952 1.4342e-09 Final line search alpha, max atom move = 0.5 7.17098e-10 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6768 | 3.6768 | 3.6768 | 0.0 | 85.94 Neigh | 0.025629 | 0.025629 | 0.025629 | 0.0 | 0.60 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 2.50 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.51 Other | | 0.4469 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 227784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227784 -10.797076 -10.797076 -7.7681994 3.1304854 -0.24045465 -26.194629 -10.797076 0 227800 -10.797396 -10.797396 -0.15913012 -1.4368886 0.84429396 0.11520432 -10.797396 0 227900 -10.797458 -10.797458 -0.2023925 0.62113534 0.23749681 -1.4658097 -10.797458 0 228000 -10.797459 -10.797459 0.0020864399 0.0044681526 -0.016550575 0.018341742 -10.797459 0 228100 -10.797459 -10.797459 -0.0041835715 -0.0058485432 -0.0008127607 -0.0058894108 -10.797459 0 228200 -10.797459 -10.797459 0.0023597769 0.0035888841 0.00362647 -0.00013602359 -10.797459 0 228300 -10.797459 -10.797459 0.00055704011 -0.0003234147 -0.00074051319 0.0027350482 -10.797459 0 228359 -10.797459 -10.797459 -0.00010472666 4.1917485e-05 1.6418189e-05 -0.00037251564 -10.797459 0 Loop time of 3.48946 on 1 procs for 575 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 = -10.7970763621 -10.7974587077 -10.7974587077 Force two-norm initial, final = 0.0709564 1.16492e-06 Force max component initial, final = 0.0690181 9.81523e-07 Final line search alpha, max atom move = 1 9.81523e-07 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7702 | 2.7702 | 2.7702 | 0.0 | 79.39 Neigh | 0.067845 | 0.067845 | 0.067845 | 0.0 | 1.94 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 3.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.62 Other | | 0.4945 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 228359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228359 -10.803363 -10.803363 -9.2805718 2.8067005 -0.2985066 -30.349909 -10.803363 0 228400 -10.803843 -10.803843 -1.2673284 -3.4044391 -2.1438566 1.7463106 -10.803843 0 228500 -10.803869 -10.803869 0.036394342 0.037353428 -0.16927031 0.2410999 -10.803869 0 228600 -10.803874 -10.803874 0.20915299 0.18894158 0.17379967 0.26471772 -10.803874 0 228700 -10.803878 -10.803878 0.18475471 0.31190122 -0.040867075 0.28322997 -10.803878 0 228800 -10.803878 -10.803878 7.3446222e-05 0.00018178456 -0.00030423515 0.00034278925 -10.803878 0 228900 -10.803878 -10.803878 0.000102663 9.1345354e-05 0.00023285134 -1.6207683e-05 -10.803878 0 228935 -10.803878 -10.803878 -6.571413e-07 -1.1307094e-06 3.9811826e-06 -4.8218971e-06 -10.803878 0 Loop time of 3.51816 on 1 procs for 576 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 = -10.8033626269 -10.8038782267 -10.8038782267 Force two-norm initial, final = 0.0819635 1.68649e-08 Force max component initial, final = 0.079933 1.26997e-08 Final line search alpha, max atom move = 1 1.26997e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8337 | 2.8337 | 2.8337 | 0.0 | 80.54 Neigh | 0.11161 | 0.11161 | 0.11161 | 0.0 | 3.17 Comm | 0.1967 | 0.1967 | 0.1967 | 0.0 | 5.59 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.03 Other | | 0.3748 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 228935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228935 -10.810572 -10.810572 -10.360727 2.5347874 -0.14083718 -33.476132 -10.810572 0 229000 -10.811183 -10.811183 -0.2196871 -0.033673056 -0.57830866 -0.047079576 -10.811183 0 229100 -10.811207 -10.811207 0.052648937 0.066795217 0.066664613 0.024486981 -10.811207 0 229200 -10.811207 -10.811207 -0.083650896 -0.052182824 -0.046530384 -0.15223948 -10.811207 0 229300 -10.811207 -10.811207 -0.0029591675 -0.0034421272 -0.0039390743 -0.0014963008 -10.811207 0 229400 -10.811207 -10.811207 -0.00049665363 -0.0008988422 -0.00056903927 -2.2079409e-05 -10.811207 0 229500 -10.811207 -10.811207 -0.00010218877 -9.1621028e-05 -0.00029785467 8.2909377e-05 -10.811207 0 229517 -10.811207 -10.811207 0.00021338581 9.2816538e-05 0.00026079612 0.00028654478 -10.811207 0 Loop time of 3.58339 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8105718856 -10.8112074295 -10.8112074295 Force two-norm initial, final = 0.0902898 1.05255e-06 Force max component initial, final = 0.0881238 7.54338e-07 Final line search alpha, max atom move = 1 7.54338e-07 Iterations, force evaluations = 582 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0601 | 3.0601 | 3.0601 | 0.0 | 85.40 Neigh | 0.10329 | 0.10329 | 0.10329 | 0.0 | 2.88 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 3.36 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.03 Other | | 0.2983 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 49 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 : 229517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229517 -10.81851 -10.81851 -11.00347 2.1632726 0.19488479 -35.368569 -10.81851 0 229600 -10.819212 -10.819212 -0.24203592 -0.2493186 -0.73348606 0.2566969 -10.819212 0 229700 -10.819226 -10.819226 0.36561794 0.26572241 0.38415674 0.44697469 -10.819226 0 229800 -10.819228 -10.819228 -0.049030886 0.077539866 0.21421565 -0.43884818 -10.819228 0 229900 -10.819231 -10.819231 0.47186762 0.30483285 0.74599178 0.36477822 -10.819231 0 230000 -10.819231 -10.819231 0.00056174236 -0.0028073901 0.0012445949 0.0032480224 -10.819231 0 230100 -10.819231 -10.819231 0.001781558 0.007165826 0.00099138886 -0.002812541 -10.819231 0 230200 -10.819231 -10.819231 -0.00053849955 -0.0012611416 -0.00061631156 0.00026195455 -10.819231 0 230290 -10.819231 -10.819231 -2.0173479e-05 -3.0969883e-05 -2.4965925e-05 -4.5846281e-06 -10.819231 0 Loop time of 4.73536 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8185096462 -10.8192311039 -10.8192311039 Force two-norm initial, final = 0.0953292 1.09809e-07 Force max component initial, final = 0.0930569 8.14298e-08 Final line search alpha, max atom move = 1 8.14298e-08 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0332 | 4.0332 | 4.0332 | 0.0 | 85.17 Neigh | 0.15499 | 0.15499 | 0.15499 | 0.0 | 3.27 Comm | 0.086566 | 0.086566 | 0.086566 | 0.0 | 1.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.03 Other | | 0.4588 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 46 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 : 230290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230290 -10.826835 -10.826835 -11.243284 1.27431 0.73032709 -35.734489 -10.826835 0 230300 -10.827364 -10.827364 -15.335396 -19.415601 -15.193219 -11.397368 -10.827364 0 230400 -10.827579 -10.827579 0.22540542 0.51704404 0.41652594 -0.25735372 -10.827579 0 230500 -10.827581 -10.827581 0.1583843 0.21760587 0.28136906 -0.023822026 -10.827581 0 230600 -10.827582 -10.827582 0.24277897 0.15548293 0.29843809 0.27441588 -10.827582 0 230700 -10.827584 -10.827584 0.014891172 -0.0065834153 0.061726677 -0.010469747 -10.827584 0 230800 -10.827584 -10.827584 0.0048780779 0.0081224767 0.00047518113 0.0060365759 -10.827584 0 230900 -10.827584 -10.827584 9.9337584e-05 -6.9337809e-05 0.00012822364 0.00023912692 -10.827584 0 230979 -10.827584 -10.827584 -3.6436889e-05 -4.0667755e-05 -2.5505247e-06 -6.6092387e-05 -10.827584 0 Loop time of 4.22175 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8268350432 -10.8275840752 -10.8275840752 Force two-norm initial, final = 0.0962456 2.41963e-07 Force max component initial, final = 0.0939696 1.73815e-07 Final line search alpha, max atom move = 1 1.73815e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6526 | 3.6526 | 3.6526 | 0.0 | 86.52 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 2.74 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.45 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.52 Other | | 0.3278 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 34 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 : 230979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230979 -10.835023 -10.835023 -10.801799 -0.052282916 1.5786259 -33.931739 -10.835023 0 231000 -10.835561 -10.835561 -2.9918071 -4.7816979 -5.3784405 1.184717 -10.835561 0 231100 -10.835704 -10.835704 -0.5921361 -0.63687285 -0.67846938 -0.46106606 -10.835704 0 231200 -10.835705 -10.835705 0.055401627 0.037091283 0.11978162 0.0093319806 -10.835705 0 231300 -10.835705 -10.835705 0.029182768 0.023081214 -0.047267895 0.11173498 -10.835705 0 231400 -10.835705 -10.835705 -0.00071182472 -0.0010116796 -0.00065190075 -0.00047189381 -10.835705 0 231500 -10.835705 -10.835705 8.7349236e-07 -6.1416951e-06 -1.5147761e-05 2.3909933e-05 -10.835705 0 231593 -10.835705 -10.835705 6.9078866e-07 1.1845878e-06 1.8901915e-06 -1.0024133e-06 -10.835705 0 Loop time of 3.78731 on 1 procs for 614 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 = -10.8350226946 -10.835705144 -10.835705144 Force two-norm initial, final = 0.0914334 6.45853e-09 Force max component initial, final = 0.0891823 4.96573e-09 Final line search alpha, max atom move = 1 4.96573e-09 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1501 | 3.1501 | 3.1501 | 0.0 | 83.18 Neigh | 0.10095 | 0.10095 | 0.10095 | 0.0 | 2.67 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 3.21 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.017535 | 0.017535 | 0.017535 | 0.0 | 0.46 Other | | 0.3968 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 231593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231593 -10.842314 -10.842314 -9.3253821 -1.7120973 2.8909626 -29.155011 -10.842314 0 231600 -10.842656 -10.842656 0.4075299 -2.003083 -0.089743102 3.3154158 -10.842656 0 231700 -10.842804 -10.842804 -0.772296 0.39330019 -1.6376295 -1.0725587 -10.842804 0 231800 -10.842814 -10.842814 0.059780746 0.22607941 0.062289223 -0.10902639 -10.842814 0 231900 -10.842818 -10.842818 0.40488551 0.55072647 0.48115542 0.18277463 -10.842818 0 232000 -10.842822 -10.842822 -0.0062666447 0.033872813 0.085581281 -0.13825403 -10.842822 0 232100 -10.842822 -10.842822 -0.0098511823 -0.019520944 -0.022045237 0.012012634 -10.842822 0 232200 -10.842822 -10.842822 0.00080494235 0.0015550632 0.00045390033 0.00040586351 -10.842822 0 232300 -10.842822 -10.842822 0.000132502 0.0002958014 5.5388164e-05 4.631643e-05 -10.842822 0 232400 -10.842822 -10.842822 0.00042803524 0.00042143003 0.00022022905 0.00064244665 -10.842822 0 232453 -10.842822 -10.842822 -0.00058598397 -0.00079590625 -0.00089161682 -7.0428824e-05 -10.842822 0 Loop time of 5.24728 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 = -10.8423138955 -10.8428217631 -10.8428217631 Force two-norm initial, final = 0.0790114 3.22275e-06 Force max component initial, final = 0.076591 2.34133e-06 Final line search alpha, max atom move = 1 2.34133e-06 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3547 | 4.3547 | 4.3547 | 0.0 | 82.99 Neigh | 0.13338 | 0.13338 | 0.13338 | 0.0 | 2.54 Comm | 0.19103 | 0.19103 | 0.19103 | 0.0 | 3.64 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.03 Other | | 0.5662 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 232453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232453 -10.847821 -10.847821 -6.8179002 -3.6695011 4.5238421 -21.308042 -10.847821 0 232500 -10.848083 -10.848083 -0.37496115 -0.0052365963 -0.64021343 -0.47943343 -10.848083 0 232600 -10.848096 -10.848096 -0.10760861 0.13374469 -0.10034638 -0.35622413 -10.848096 0 232700 -10.848096 -10.848096 -0.025949895 0.032905319 -0.0412408 -0.069514203 -10.848096 0 232800 -10.848096 -10.848096 -0.0992237 -0.13431547 -0.034949166 -0.12840646 -10.848096 0 232900 -10.848096 -10.848096 0.0013266423 -0.0063527257 -0.0081725584 0.018505211 -10.848096 0 233000 -10.848096 -10.848096 0.00014634161 0.0012369344 0.0001680479 -0.00096595749 -10.848096 0 233100 -10.848096 -10.848096 -0.0013640328 -0.0020152407 -0.0021030861 2.6228393e-05 -10.848096 0 233159 -10.848096 -10.848096 1.1519909e-07 2.9410172e-08 4.9907775e-07 -1.8289066e-07 -10.848096 0 Loop time of 4.27012 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8478214976 -10.8480961852 -10.8480961852 Force two-norm initial, final = 0.0594337 2.18779e-07 Force max component initial, final = 0.055955 5.0477e-08 Final line search alpha, max atom move = 0.5 2.52385e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4687 | 3.4687 | 3.4687 | 0.0 | 81.23 Neigh | 0.045285 | 0.045285 | 0.045285 | 0.0 | 1.06 Comm | 0.27837 | 0.27837 | 0.27837 | 0.0 | 6.52 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.4761 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 233159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233159 -10.850822 -10.850822 -3.5385152 -5.6607255 6.233862 -11.188682 -10.850822 0 233200 -10.8509 -10.8509 -0.019395394 0.010074615 -0.029685666 -0.03857513 -10.8509 0 233300 -10.850902 -10.850902 0.00284477 -0.049953897 0.034777569 0.023710637 -10.850902 0 233400 -10.850903 -10.850903 -0.04004149 -0.1721878 0.11335341 -0.061290081 -10.850903 0 233500 -10.850903 -10.850903 0.0072517696 0.018049341 -0.026913007 0.030618975 -10.850903 0 233600 -10.850903 -10.850903 0.0025044149 -0.01933659 0.013023101 0.013826733 -10.850903 0 233700 -10.850903 -10.850903 0.0034591152 0.008746455 0.016102024 -0.014471134 -10.850903 0 233800 -10.850903 -10.850903 0.00015202824 -0.00018572913 -0.00025689334 0.00089870718 -10.850903 0 233900 -10.850903 -10.850903 0.0012277104 0.002368741 0.00058317369 0.00073121641 -10.850903 0 234000 -10.850903 -10.850903 -1.368161e-05 -2.6894459e-06 -2.5972075e-05 -1.2383309e-05 -10.850903 0 234100 -10.850903 -10.850903 4.2000799e-08 5.6733802e-08 3.3180714e-08 3.6087882e-08 -10.850903 0 234139 -10.850903 -10.850903 -2.5107915e-09 1.5096023e-08 -1.7880019e-08 -4.7483786e-09 -10.850903 0 Loop time of 5.88429 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8508216705 -10.8509029348 -10.8509029348 Force two-norm initial, final = 0.0374446 8.76124e-11 Force max component initial, final = 0.0293736 4.6927e-11 Final line search alpha, max atom move = 0.5 2.34635e-11 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0972 | 5.0972 | 5.0972 | 0.0 | 86.62 Neigh | 0.024545 | 0.024545 | 0.024545 | 0.0 | 0.42 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 3.22 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.03 Other | | 0.5707 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 234139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234139 -10.851078 -10.851078 -0.026326531 -7.3389487 7.6741 -0.41413086 -10.851078 0 234200 -10.851086 -10.851086 -0.12742402 -0.016323637 -0.23252418 -0.13342425 -10.851086 0 234300 -10.851086 -10.851086 0.020970611 -0.036369839 0.080036876 0.019244797 -10.851086 0 234400 -10.851086 -10.851086 -6.003936e-05 -0.00040320561 -0.0003188569 0.00054194442 -10.851086 0 234500 -10.851086 -10.851086 -1.2251349e-06 -5.2204737e-05 -9.0372522e-06 5.7566584e-05 -10.851086 0 234509 -10.851086 -10.851086 3.9988782e-08 4.2579003e-06 1.1633814e-07 -4.2542721e-06 -10.851086 0 Loop time of 2.21057 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8510775923 -10.8510861706 -10.8510861706 Force two-norm initial, final = 0.0279541 5.4906e-08 Force max component initial, final = 0.0201441 1.11788e-08 Final line search alpha, max atom move = 0.5 5.58939e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8186 | 1.8186 | 1.8186 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17203 | 0.17203 | 0.17203 | 0.0 | 7.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.219 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 234509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234509 -10.848956 -10.848956 3.042489 -8.4231388 8.4982354 9.0523704 -10.848956 0 234600 -10.849007 -10.849007 0.46313551 -0.061018243 0.4694238 0.98100097 -10.849007 0 234700 -10.849008 -10.849008 -0.1294247 -0.47491555 0.060461524 0.026179935 -10.849008 0 234800 -10.849008 -10.849008 -0.12537117 -0.11948932 -0.062480463 -0.19414374 -10.849008 0 234900 -10.849008 -10.849008 0.020769976 0.088624672 -0.090050701 0.063735957 -10.849008 0 235000 -10.849008 -10.849008 -0.019673397 -0.017369389 -0.015742495 -0.025908308 -10.849008 0 235100 -10.849008 -10.849008 0.00067376629 0.00039552749 0.001247912 0.00037785941 -10.849008 0 235200 -10.849008 -10.849008 -0.0002608533 -0.00023996562 -0.00095328361 0.00041068933 -10.849008 0 235215 -10.849008 -10.849008 0.00014195334 0.00014593904 0.00013956627 0.0001403547 -10.849008 0 Loop time of 4.23562 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8489560492 -10.8490083895 -10.8490083895 Force two-norm initial, final = 0.0397936 6.73911e-07 Force max component initial, final = 0.0237619 3.83211e-07 Final line search alpha, max atom move = 1 3.83211e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4827 | 3.4827 | 3.4827 | 0.0 | 82.22 Neigh | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.53 Comm | 0.2411 | 0.2411 | 0.2411 | 0.0 | 5.69 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.51 Other | | 0.4674 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 235215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235215 -10.845099 -10.845099 5.0739975 0.73692994 -1.6600566 16.145119 -10.845099 0 235300 -10.845235 -10.845235 1.716225 2.2946671 2.597794 0.256214 -10.845235 0 235400 -10.845239 -10.845239 -0.1655796 -0.19741502 -0.18499273 -0.11433106 -10.845239 0 235500 -10.845239 -10.845239 0.01070309 0.006192734 0.0093130618 0.016603474 -10.845239 0 235600 -10.845239 -10.845239 -0.00045769156 -0.00028875554 -0.0004585388 -0.00062578033 -10.845239 0 235700 -10.845239 -10.845239 3.3070678e-05 3.6261839e-05 -5.6082099e-05 0.00011903229 -10.845239 0 235724 -10.845239 -10.845239 2.0733856e-05 6.5519052e-05 5.2633788e-06 -8.580863e-06 -10.845239 0 Loop time of 3.05888 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8450987327 -10.8452387417 -10.8452387417 Force two-norm initial, final = 0.0437688 1.74725e-07 Force max component initial, final = 0.0423845 1.72035e-07 Final line search alpha, max atom move = 1 1.72035e-07 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6542 | 2.6542 | 2.6542 | 0.0 | 86.77 Neigh | 0.036987 | 0.036987 | 0.036987 | 0.0 | 1.21 Comm | 0.099836 | 0.099836 | 0.099836 | 0.0 | 3.26 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.03 Other | | 0.2667 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 235724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235724 -10.840834 -10.840834 6.1165405 -8.0592636 7.6224471 18.786438 -10.840834 0 235800 -10.841014 -10.841014 -0.42229359 -0.83914076 0.22345433 -0.65119435 -10.841014 0 235900 -10.841021 -10.841021 0.15285574 0.024979785 0.29683887 0.13674857 -10.841021 0 236000 -10.841022 -10.841022 -0.10267161 0.1023477 -0.25664801 -0.15371454 -10.841022 0 236100 -10.841023 -10.841023 -0.015332201 -0.016595117 -0.026298603 -0.0031028836 -10.841023 0 236200 -10.841023 -10.841023 -0.00082292944 0.0049691545 -0.0049308421 -0.0025071006 -10.841023 0 236300 -10.841023 -10.841023 -0.00019906185 -0.00049978776 -0.00051963429 0.0004222365 -10.841023 0 236400 -10.841023 -10.841023 -1.5307002e-05 -0.00020250966 -0.00038859719 0.00054518584 -10.841023 0 236430 -10.841023 -10.841023 -6.148344e-09 -1.447568e-08 -4.316462e-08 3.9195268e-08 -10.841023 0 Loop time of 4.24301 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8408338697 -10.8410227509 -10.8410227509 Force two-norm initial, final = 0.058392 2.66437e-08 Force max component initial, final = 0.0493274 5.34011e-09 Final line search alpha, max atom move = 0.5 2.67006e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7584 | 3.7584 | 3.7584 | 0.0 | 88.58 Neigh | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 0.08 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 2.51 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.03 Other | | 0.3732 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236430 -10.836011 -10.836011 6.8342891 -8.1335835 7.0129003 21.62355 -10.836011 0 236500 -10.836249 -10.836249 -0.14686879 -0.043393019 -0.16943945 -0.22777392 -10.836249 0 236600 -10.836253 -10.836253 0.17321569 0.1298458 0.12970514 0.26009613 -10.836253 0 236700 -10.836253 -10.836253 0.00085156245 0.00023116576 0.0015071898 0.00081633181 -10.836253 0 236800 -10.836253 -10.836253 2.3926724e-05 -0.0002878031 0.00026583248 9.37508e-05 -10.836253 0 236880 -10.836253 -10.836253 -4.4109682e-06 -0.00010069553 7.6290023e-05 1.1172602e-05 -10.836253 0 Loop time of 2.68103 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8360107054 -10.8362525421 -10.8362525421 Force two-norm initial, final = 0.0646955 5.33021e-07 Force max component initial, final = 0.0567894 2.64574e-07 Final line search alpha, max atom move = 0.5 1.32287e-07 Iterations, force evaluations = 450 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3163 | 2.3163 | 2.3163 | 0.0 | 86.40 Neigh | 0.0064211 | 0.0064211 | 0.0064211 | 0.0 | 0.24 Comm | 0.077327 | 0.077327 | 0.077327 | 0.0 | 2.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.03 Other | | 0.28 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236880 -10.831324 -10.831324 6.7941155 -7.4038472 6.1119515 21.674242 -10.831324 0 236900 -10.831541 -10.831541 0.32227415 0.43730518 0.81615621 -0.28663893 -10.831541 0 237000 -10.831563 -10.831563 0.24307457 0.30921483 0.26831244 0.15169643 -10.831563 0 237100 -10.831563 -10.831563 -0.079730063 -0.097220661 -0.076362213 -0.065607316 -10.831563 0 237200 -10.831563 -10.831563 0.0011566643 0.0003375139 0.0012238792 0.0019085997 -10.831563 0 237300 -10.831563 -10.831563 0.00055808242 0.00089854273 0.0011036052 -0.00032790069 -10.831563 0 237400 -10.831563 -10.831563 3.0231112e-06 1.4699161e-06 6.4239074e-06 1.17551e-06 -10.831563 0 237500 -10.831563 -10.831563 2.4823342e-06 8.8344545e-06 -4.1130014e-07 -9.7615177e-07 -10.831563 0 237596 -10.831563 -10.831563 2.8193121e-09 -2.7285254e-09 8.421723e-09 2.7647387e-09 -10.831563 0 Loop time of 4.32545 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8313235039 -10.8315626961 -10.8315626961 Force two-norm initial, final = 0.0635623 2.96999e-11 Force max component initial, final = 0.0569372 2.21272e-11 Final line search alpha, max atom move = 0.5 1.10636e-11 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6446 | 3.6446 | 3.6446 | 0.0 | 84.26 Neigh | 0.047271 | 0.047271 | 0.047271 | 0.0 | 1.09 Comm | 0.16401 | 0.16401 | 0.16401 | 0.0 | 3.79 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.03 Other | | 0.4679 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 237596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237596 -10.827207 -10.827207 6.1033202 -6.3151053 5.009111 19.615955 -10.827207 0 237600 -10.827246 -10.827246 -16.752847 -22.000791 -27.005461 -1.2522882 -10.827246 0 237700 -10.827398 -10.827398 0.079495147 -0.04885512 0.2516458 0.035694758 -10.827398 0 237800 -10.8274 -10.8274 -0.0025527639 -0.1814569 0.12608063 0.047717981 -10.8274 0 237900 -10.827402 -10.827402 -0.05171952 -0.062247589 0.071464312 -0.16437528 -10.827402 0 238000 -10.827402 -10.827402 -0.012606862 -0.021534228 -0.022637204 0.0063508459 -10.827402 0 238100 -10.827402 -10.827402 -0.017507678 -0.022250864 -0.033100487 0.0028283175 -10.827402 0 238200 -10.827402 -10.827402 -0.0041246417 -0.0062616903 -0.009814532 0.0037022973 -10.827402 0 238300 -10.827402 -10.827402 2.7836249e-05 0.0019439405 -0.002134122 0.00027369026 -10.827402 0 238400 -10.827402 -10.827402 0.00048946457 0.0033600794 0.0019557892 -0.0038474749 -10.827402 0 238500 -10.827402 -10.827402 0.0022613224 0.001285289 0.0016559233 0.0038427548 -10.827402 0 238600 -10.827402 -10.827402 -0.00019104492 -0.00096768253 -0.00050036658 0.00089491433 -10.827402 0 238700 -10.827402 -10.827402 -5.9553359e-06 -5.7823408e-06 -3.0442029e-05 1.8358362e-05 -10.827402 0 238800 -10.827402 -10.827402 -2.7476266e-07 -4.0639763e-07 -2.9365098e-07 -1.2423937e-07 -10.827402 0 238900 -10.827402 -10.827402 -2.9862065e-10 3.8619879e-09 8.5085902e-10 -5.6087089e-09 -10.827402 0 238946 -10.827402 -10.827402 4.5567202e-10 8.4109466e-10 2.8216824e-10 2.4375317e-10 -10.827402 0 Loop time of 8.10179 on 1 procs for 1350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8272071624 -10.8274022911 -10.8274022911 Force two-norm initial, final = 0.056887 2.43498e-12 Force max component initial, final = 0.0515437 2.2109e-12 Final line search alpha, max atom move = 1 2.2109e-12 Iterations, force evaluations = 1350 2697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7679 | 6.7679 | 6.7679 | 0.0 | 83.54 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 0.31 Comm | 0.43139 | 0.43139 | 0.43139 | 0.0 | 5.32 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Modify | 0.018914 | 0.018914 | 0.018914 | 0.0 | 0.23 Other | | 0.8584 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 238946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238946 -10.823917 -10.823917 5.0546545 -4.8934262 3.8287807 16.228609 -10.823917 0 239000 -10.824046 -10.824046 1.0942623 0.57174015 1.5017281 1.2093188 -10.824046 0 239100 -10.824051 -10.824051 0.23240908 0.34033791 0.27878308 0.078106233 -10.824051 0 239200 -10.824051 -10.824051 0.075440925 0.2151359 0.024847788 -0.013660916 -10.824051 0 239300 -10.824051 -10.824051 -0.062675332 -0.076022162 -0.052080114 -0.059923719 -10.824051 0 239400 -10.824051 -10.824051 -0.0017895505 -0.0078454129 0.0069480895 -0.0044713281 -10.824051 0 239500 -10.824051 -10.824051 0.0058236868 -0.0030395752 0.012892037 0.007618599 -10.824051 0 239600 -10.824051 -10.824051 -0.0047271449 -0.0066983248 -0.0017363234 -0.0057467865 -10.824051 0 239660 -10.824051 -10.824051 -0.00018358407 -2.129488e-05 -0.00036639375 -0.00016306359 -10.824051 0 Loop time of 4.28806 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 = -10.8239172668 -10.8240511098 -10.8240511098 Force two-norm initial, final = 0.0466301 1.28512e-06 Force max component initial, final = 0.0426535 9.63148e-07 Final line search alpha, max atom move = 1 9.63148e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7004 | 3.7004 | 3.7004 | 0.0 | 86.30 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 0.55 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 2.40 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.4597 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 239660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239660 -10.82157 -10.82157 3.6938328 -3.3612476 2.6322636 11.810482 -10.82157 0 239700 -10.821636 -10.821636 0.018333715 0.82755562 -1.0398651 0.26731063 -10.821636 0 239800 -10.821643 -10.821643 0.054641816 -0.032503471 0.11994114 0.076487778 -10.821643 0 239900 -10.821643 -10.821643 0.067109175 0.12177083 0.096678161 -0.017121462 -10.821643 0 240000 -10.821643 -10.821643 0.010528901 -0.025452209 0.0097624568 0.047276455 -10.821643 0 240100 -10.821643 -10.821643 -0.0021257736 -0.0091484888 -0.015689484 0.018460652 -10.821643 0 240200 -10.821643 -10.821643 -0.00069944602 -0.0022557682 -0.0013031942 0.0014606243 -10.821643 0 240300 -10.821643 -10.821643 -0.00089801679 -0.0028622203 -0.0011218622 0.0012900321 -10.821643 0 240372 -10.821643 -10.821643 -0.00034436742 -0.00034212516 -0.00035128534 -0.00033969175 -10.821643 0 Loop time of 4.29388 on 1 procs for 712 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 = -10.8215702044 -10.8216434347 -10.8216434347 Force two-norm initial, final = 0.0337358 1.58103e-06 Force max component initial, final = 0.0310478 9.23591e-07 Final line search alpha, max atom move = 1 9.23591e-07 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6284 | 3.6284 | 3.6284 | 0.0 | 84.50 Neigh | 0.0032189 | 0.0032189 | 0.0032189 | 0.0 | 0.07 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 3.82 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.042053 | 0.042053 | 0.042053 | 0.0 | 0.98 Other | | 0.4559 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 240372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240372 -10.820189 -10.820189 2.0604736 -2.1429859 1.5135678 6.810839 -10.820189 0 240400 -10.820213 -10.820213 0.12035064 0.0096175488 0.2591115 0.092322858 -10.820213 0 240500 -10.820215 -10.820215 -0.039199181 -0.077239873 0.005564835 -0.045922506 -10.820215 0 240600 -10.820215 -10.820215 -0.039422877 -0.17098293 0.060532135 -0.0078178361 -10.820215 0 240700 -10.820216 -10.820216 -0.024292469 -0.014912022 -0.041457008 -0.016508378 -10.820216 0 240800 -10.820216 -10.820216 -0.0066243586 0.0033490189 0.00075934096 -0.023981436 -10.820216 0 240900 -10.820216 -10.820216 -0.0011927549 -0.00034889816 9.0610688e-06 -0.0032384275 -10.820216 0 241000 -10.820216 -10.820216 -0.0001573163 -9.7087724e-06 -6.6460586e-05 -0.00039577955 -10.820216 0 241100 -10.820216 -10.820216 3.2999835e-05 0.000109298 -8.0399569e-05 7.0101078e-05 -10.820216 0 241200 -10.820216 -10.820216 -1.8228674e-07 1.7543441e-05 -2.5606933e-05 7.5166317e-06 -10.820216 0 241293 -10.820216 -10.820216 -7.6709776e-06 -4.1568677e-06 -1.2938362e-05 -5.9177029e-06 -10.820216 0 Loop time of 5.51388 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 = -10.8201885658 -10.8202156363 -10.8202156363 Force two-norm initial, final = 0.0196574 5.04512e-08 Force max component initial, final = 0.0179074 3.40206e-08 Final line search alpha, max atom move = 1 3.40206e-08 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.872 | 4.872 | 4.872 | 0.0 | 88.36 Neigh | 0.023573 | 0.023573 | 0.023573 | 0.0 | 0.43 Comm | 0.19568 | 0.19568 | 0.19568 | 0.0 | 3.55 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0018296 | 0.0018296 | 0.0018296 | 0.0 | 0.03 Other | | 0.4205 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 241293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241293 -10.819768 -10.819768 0.45546909 -0.96753864 0.4719511 1.8619948 -10.819768 0 241300 -10.819771 -10.819771 0.47309868 0.21905619 1.4098987 -0.20965883 -10.819771 0 241400 -10.819772 -10.819772 -0.08417009 -0.11885048 -0.051891479 -0.081768312 -10.819772 0 241500 -10.819772 -10.819772 0.0013881525 0.00073642399 0.001164313 0.0022637206 -10.819772 0 241599 -10.819772 -10.819772 0.00028527377 1.8273992e-05 0.00045610569 0.00038144161 -10.819772 0 Loop time of 1.8129 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8197680142 -10.8197716238 -10.8197716238 Force two-norm initial, final = 0.00588402 1.59019e-06 Force max component initial, final = 0.00489608 1.19934e-06 Final line search alpha, max atom move = 1 1.19934e-06 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031063 | 0.031063 | 0.031063 | 0.0 | 1.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.03 Other | | 0.08968 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 241599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241599 -10.820317 -10.820317 -0.99954904 0.2651486 -0.50692988 -2.7568659 -10.820317 0 241600 -10.820317 -10.820317 0.39855872 0.74441179 0.45492667 -0.0036622954 -10.820317 0 241700 -10.82032 -10.82032 0.095046663 0.068684773 0.035168758 0.18128646 -10.82032 0 241800 -10.82032 -10.82032 0.05596183 0.028825936 0.064996152 0.074063402 -10.82032 0 241900 -10.82032 -10.82032 -0.00015031935 -0.000370667 -0.00093288291 0.00085259186 -10.82032 0 241969 -10.82032 -10.82032 -4.6110676e-06 4.1027641e-05 2.0578737e-05 -7.5439581e-05 -10.82032 0 Loop time of 2.19646 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8203165086 -10.8203204241 -10.8203204241 Force two-norm initial, final = 0.00755012 3.52703e-07 Force max component initial, final = 0.00724928 1.98372e-07 Final line search alpha, max atom move = 0.5 9.91858e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 87.50 Neigh | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.05 Comm | 0.049685 | 0.049685 | 0.049685 | 0.0 | 2.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.223 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 241969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241969 -10.821823 -10.821823 -2.3095606 1.6184645 -1.4594193 -7.0877268 -10.821823 0 242000 -10.821847 -10.821847 0.2988334 0.84483703 0.10477167 -0.053108504 -10.821847 0 242100 -10.821849 -10.821849 0.026566974 0.043550158 -0.052163479 0.088314245 -10.821849 0 242200 -10.821849 -10.821849 -0.00086192599 -0.0036069008 -0.00040159061 0.0014227135 -10.821849 0 242300 -10.821849 -10.821849 -0.00029997186 -0.00088170899 7.6045474e-05 -9.425206e-05 -10.821849 0 242400 -10.821849 -10.821849 -5.0713428e-06 -1.5250532e-06 -1.4870622e-05 1.1816472e-06 -10.821849 0 242500 -10.821849 -10.821849 -6.9725836e-06 6.1744446e-06 -5.0619932e-06 -2.2030202e-05 -10.821849 0 242600 -10.821849 -10.821849 -3.3224342e-06 -6.160922e-06 5.3488715e-06 -9.1552521e-06 -10.821849 0 242697 -10.821849 -10.821849 5.4765741e-08 6.0566438e-08 4.9151788e-08 5.4578997e-08 -10.821849 0 Loop time of 4.33873 on 1 procs for 728 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8218228648 -10.8218485855 -10.8218485855 Force two-norm initial, final = 0.019891 6.18495e-10 Force max component initial, final = 0.0186367 1.59236e-10 Final line search alpha, max atom move = 0.5 7.9618e-11 Iterations, force evaluations = 728 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6931 | 3.6931 | 3.6931 | 0.0 | 85.12 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.05 Comm | 0.20108 | 0.20108 | 0.20108 | 0.0 | 4.63 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.03 Other | | 0.4407 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 242697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242697 -10.824268 -10.824268 -3.4813394 3.0549544 -2.4225406 -11.076432 -10.824268 0 242700 -10.824274 -10.824274 1.4320478 -5.0725121 4.0080517 5.3606037 -10.824274 0 242800 -10.824333 -10.824333 -0.0030465411 -0.024890696 -0.012785165 0.028536238 -10.824333 0 242900 -10.824333 -10.824333 0.0026341305 0.00050821508 -0.00015152751 0.0075457038 -10.824333 0 243000 -10.824333 -10.824333 1.6876004e-05 0.00029634015 0.00011054357 -0.00035625571 -10.824333 0 243072 -10.824333 -10.824333 -3.411231e-06 -7.8079616e-06 -5.7093849e-07 -1.8547928e-06 -10.824333 0 Loop time of 2.30946 on 1 procs for 375 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8242677329 -10.8243332663 -10.8243332663 Force two-norm initial, final = 0.0315172 9.7982e-08 Force max component initial, final = 0.0291219 2.05244e-08 Final line search alpha, max atom move = 0.5 1.02622e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0072 | 2.0072 | 2.0072 | 0.0 | 86.91 Neigh | 0.023012 | 0.023012 | 0.023012 | 0.0 | 1.00 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 2.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.2239 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 243072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243072 -10.8276 -10.8276 -4.4756145 4.6188859 -3.4343619 -14.611367 -10.8276 0 243100 -10.827709 -10.827709 0.0020057146 -0.13704253 0.22447748 -0.08141781 -10.827709 0 243200 -10.827717 -10.827717 0.059462 -0.0095554821 0.17804874 0.0098927398 -10.827717 0 243300 -10.827718 -10.827718 -0.062709742 -0.098478413 -0.19727596 0.10762514 -10.827718 0 243400 -10.827718 -10.827718 -0.0011530599 0.020824233 0.0016675736 -0.025950987 -10.827718 0 243500 -10.827718 -10.827718 0.0014527388 0.015894118 0.00036628824 -0.01190219 -10.827718 0 243560 -10.827718 -10.827718 0.0001134292 0.00014874024 0.00012186678 6.9680564e-05 -10.827718 0 Loop time of 3.02891 on 1 procs for 488 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.827600252 -10.8277176661 -10.8277176661 Force two-norm initial, final = 0.0421473 6.86102e-07 Force max component initial, final = 0.0384101 3.90898e-07 Final line search alpha, max atom move = 1 3.90898e-07 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3818 | 2.3818 | 2.3818 | 0.0 | 78.64 Neigh | 0.065326 | 0.065326 | 0.065326 | 0.0 | 2.16 Comm | 0.13219 | 0.13219 | 0.13219 | 0.0 | 4.36 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0418 | 0.0418 | 0.0418 | 0.0 | 1.38 Other | | 0.4076 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243560 -10.831696 -10.831696 -5.411661 5.8250343 -4.4478424 -17.612175 -10.831696 0 243600 -10.831862 -10.831862 0.13426112 -0.04090137 0.01088721 0.43279753 -10.831862 0 243700 -10.831869 -10.831869 0.011303984 -0.10797233 0.16979314 -0.027908861 -10.831869 0 243800 -10.831869 -10.831869 -0.050846542 0.015591244 -0.09116054 -0.07697033 -10.831869 0 243900 -10.831869 -10.831869 0.0002977941 0.00077435934 -8.398688e-05 0.00020300984 -10.831869 0 244000 -10.831869 -10.831869 -0.00032130736 -0.00021940117 -0.00040184261 -0.00034267828 -10.831869 0 244100 -10.831869 -10.831869 1.6128471e-06 -2.5079076e-06 7.9804108e-06 -6.3396197e-07 -10.831869 0 244200 -10.831869 -10.831869 7.8171034e-09 2.8088368e-09 -5.4691992e-09 2.6111673e-08 -10.831869 0 244270 -10.831869 -10.831869 -1.1163918e-11 5.2362818e-11 -1.2038323e-11 -7.3816248e-11 -10.831869 0 Loop time of 4.29273 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8316956045 -10.831869068 -10.831869068 Force two-norm initial, final = 0.0511841 5.8438e-13 Force max component initial, final = 0.0462898 1.9402e-13 Final line search alpha, max atom move = 0.5 9.70101e-14 Iterations, force evaluations = 710 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7189 | 3.7189 | 3.7189 | 0.0 | 86.63 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 1.65 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 2.97 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.03 Other | | 0.3735 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 244270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244270 -10.836322 -10.836322 -6.0919923 6.6747251 -5.3812711 -19.569431 -10.836322 0 244300 -10.836522 -10.836522 -0.027204116 0.1457143 -0.36611871 0.13879206 -10.836522 0 244400 -10.836539 -10.836539 0.0047077998 0.022293993 -0.010561121 0.0023905275 -10.836539 0 244500 -10.836539 -10.836539 -0.0062692225 0.028087996 -0.017359617 -0.029536047 -10.836539 0 244600 -10.836539 -10.836539 -0.0018554331 0.0026444117 -0.0024902278 -0.0057204833 -10.836539 0 244643 -10.836539 -10.836539 -1.5381381e-06 3.0463351e-05 2.5626119e-05 -6.0703884e-05 -10.836539 0 Loop time of 2.32696 on 1 procs for 373 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8363223464 -10.8365393039 -10.8365393039 Force two-norm initial, final = 0.0573061 3.61464e-07 Force max component initial, final = 0.0514223 1.59521e-07 Final line search alpha, max atom move = 0.5 7.97605e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8951 | 1.8951 | 1.8951 | 0.0 | 81.44 Neigh | 0.083143 | 0.083143 | 0.083143 | 0.0 | 3.57 Comm | 0.075111 | 0.075111 | 0.075111 | 0.0 | 3.23 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.03 Other | | 0.2727 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 244643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244643 -10.841099 -10.841099 -6.2171542 7.3289525 -6.1677138 -19.812701 -10.841099 0 244700 -10.841318 -10.841318 -0.046767361 0.75514064 -0.71757192 -0.1778708 -10.841318 0 244800 -10.841324 -10.841324 -0.077372485 -0.16282155 -0.18939036 0.12009446 -10.841324 0 244900 -10.841324 -10.841324 0.063685363 0.014898505 0.0014798284 0.17467776 -10.841324 0 245000 -10.841325 -10.841325 -0.58434494 -0.92514259 -0.2155135 -0.61237874 -10.841325 0 245100 -10.841325 -10.841325 -0.0017976084 -0.00251253 0.003739347 -0.006619642 -10.841325 0 245129 -10.841325 -10.841325 -0.001594861 -0.0017675546 -0.0015965554 -0.0014204731 -10.841325 0 Loop time of 3.01562 on 1 procs for 486 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8410994387 -10.8413253187 -10.8413253187 Force two-norm initial, final = 0.0589919 7.32376e-06 Force max component initial, final = 0.0520485 4.64137e-06 Final line search alpha, max atom move = 1 4.64137e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5413 | 2.5413 | 2.5413 | 0.0 | 84.27 Neigh | 0.072093 | 0.072093 | 0.072093 | 0.0 | 2.39 Comm | 0.099948 | 0.099948 | 0.099948 | 0.0 | 3.31 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.3012 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 245129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245129 -10.845455 -10.845455 -5.8517598 7.2711479 -6.8668209 -17.959606 -10.845455 0 245200 -10.845625 -10.845625 -0.19881126 -0.61566466 0.033697356 -0.014466491 -10.845625 0 245300 -10.845634 -10.845634 -0.27238842 0.13993259 -0.61985948 -0.33723836 -10.845634 0 245400 -10.845637 -10.845637 -0.3621698 -0.22932039 -0.35698284 -0.50020617 -10.845637 0 245500 -10.845642 -10.845642 -0.070954115 -0.077778875 0.018477718 -0.15356119 -10.845642 0 245600 -10.845642 -10.845642 0.0016912949 -0.0059778724 0.010489102 0.00056265526 -10.845642 0 245700 -10.845642 -10.845642 0.00026368689 0.00032018434 0.00087434043 -0.00040346411 -10.845642 0 245800 -10.845642 -10.845642 6.7232331e-05 0.00013878874 -1.8281824e-05 8.1190074e-05 -10.845642 0 245843 -10.845642 -10.845642 -2.0239234e-10 -1.6223406e-07 1.3755497e-07 2.4071914e-08 -10.845642 0 Loop time of 4.32856 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8454546075 -10.8456420665 -10.8456420665 Force two-norm initial, final = 0.0550377 3.39576e-09 Force max component initial, final = 0.0471686 7.88507e-10 Final line search alpha, max atom move = 0.5 3.94254e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6282 | 3.6282 | 3.6282 | 0.0 | 83.82 Neigh | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.60 Comm | 0.16823 | 0.16823 | 0.16823 | 0.0 | 3.89 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.03 Other | | 0.5046 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 245843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245843 -10.848647 -10.848647 -4.3777457 7.1908178 -7.1345048 -13.18955 -10.848647 0 245900 -10.848748 -10.848748 0.007902074 -8.36592e-05 -0.041272451 0.065062332 -10.848748 0 246000 -10.84875 -10.84875 0.0019836849 0.020076491 0.15020982 -0.16433526 -10.84875 0 246100 -10.84875 -10.84875 -0.05122853 -0.037731757 -0.035268811 -0.080685022 -10.84875 0 246200 -10.84875 -10.84875 0.0006822583 0.0018634965 0.012960522 -0.012777244 -10.84875 0 246300 -10.84875 -10.84875 -0.00924257 -0.016360851 -0.0051499131 -0.0062169464 -10.84875 0 246400 -10.84875 -10.84875 0.00094848113 -0.00025609516 0.0025492269 0.0005523116 -10.84875 0 246500 -10.84875 -10.84875 -4.7101633e-05 -0.00039314601 0.00017518342 7.6657695e-05 -10.84875 0 246549 -10.84875 -10.84875 -7.0193738e-07 -1.1772078e-06 -5.277633e-07 -4.0084101e-07 -10.84875 0 Loop time of 4.26623 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8486467875 -10.848749888 -10.848749888 Force two-norm initial, final = 0.0443748 1.44929e-07 Force max component initial, final = 0.0346329 3.89481e-08 Final line search alpha, max atom move = 0.5 1.9474e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6742 | 3.6742 | 3.6742 | 0.0 | 86.12 Neigh | 0.0032282 | 0.0032282 | 0.0032282 | 0.0 | 0.08 Comm | 0.1233 | 0.1233 | 0.1233 | 0.0 | 2.89 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.03 Other | | 0.4639 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246549 -10.849856 -10.849856 -1.7155744 6.7623072 -6.7971936 -5.1118369 -10.849856 0 246600 -10.849877 -10.849877 0.19253644 -0.0024516694 0.31996247 0.26009851 -10.849877 0 246700 -10.849877 -10.849877 -0.013513047 -0.006315943 -0.045512892 0.011289693 -10.849877 0 246800 -10.849877 -10.849877 -0.040115675 -0.041695703 -0.030210842 -0.048440481 -10.849877 0 246900 -10.849878 -10.849878 0.0024386541 0.0035168308 -0.0011837503 0.0049828819 -10.849878 0 247000 -10.849878 -10.849878 -0.013445959 -0.02092653 -0.0090178541 -0.010393495 -10.849878 0 247100 -10.849878 -10.849878 0.00055331606 0.0013251297 -0.0019429483 0.0022777668 -10.849878 0 247200 -10.849878 -10.849878 0.00058974584 0.00023591633 0.0013965199 0.00013680133 -10.849878 0 247256 -10.849878 -10.849878 -9.4184291e-08 8.7225566e-07 -1.1974849e-06 4.2676359e-08 -10.849878 0 Loop time of 4.26133 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8498562126 -10.8498775579 -10.8498775579 Force two-norm initial, final = 0.0287249 4.88352e-08 Force max component initial, final = 0.017845 1.2016e-08 Final line search alpha, max atom move = 0.5 6.00798e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6225 | 3.6225 | 3.6225 | 0.0 | 85.01 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.53 Comm | 0.13519 | 0.13519 | 0.13519 | 0.0 | 3.17 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.03 Other | | 0.4794 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 247256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247256 -10.848442 -10.848442 1.8471836 5.7033246 -5.8599501 5.6981761 -10.848442 0 247300 -10.848467 -10.848467 -0.20710991 0.10115785 -0.68355697 -0.03893061 -10.848467 0 247400 -10.848468 -10.848468 -0.065392358 -0.089832521 -0.080664552 -0.02568 -10.848468 0 247500 -10.848468 -10.848468 0.0033868602 0.0039828338 -0.0074691666 0.013646914 -10.848468 0 247600 -10.848468 -10.848468 0.0028862322 0.0056206925 0.0054642093 -0.0024262054 -10.848468 0 247648 -10.848468 -10.848468 -0.00099705018 -0.0016438996 -0.00088072936 -0.00046652163 -10.848468 0 Loop time of 2.33378 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8484424394 -10.8484682586 -10.8484682586 Force two-norm initial, final = 0.02648 5.08148e-06 Force max component initial, final = 0.0153835 4.31533e-06 Final line search alpha, max atom move = 1 4.31533e-06 Iterations, force evaluations = 392 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9409 | 1.9409 | 1.9409 | 0.0 | 83.17 Neigh | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.09 Comm | 0.066643 | 0.066643 | 0.066643 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.03 Other | | 0.3232 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 247648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247648 -10.844271 -10.844271 5.7205584 4.0406558 -4.4820631 17.603083 -10.844271 0 247700 -10.844433 -10.844433 0.16285021 -0.2088691 0.4446729 0.25274682 -10.844433 0 247800 -10.844439 -10.844439 -0.12357112 -0.23513187 -0.31142903 0.17584755 -10.844439 0 247900 -10.844439 -10.844439 -0.078757067 -0.0026118091 -0.16604567 -0.067613719 -10.844439 0 248000 -10.844439 -10.844439 -0.0042847323 0.004236894 0.025980179 -0.04307127 -10.844439 0 248100 -10.84444 -10.84444 0.012647064 0.01189708 0.0057410133 0.020303098 -10.84444 0 248200 -10.84444 -10.84444 7.0423463e-05 -0.0012935491 0.0016594069 -0.00015458744 -10.84444 0 248300 -10.84444 -10.84444 0.00016399033 0.0017508806 -0.00046145086 -0.00079745872 -10.84444 0 248393 -10.84444 -10.84444 0.00013037785 0.00014459375 0.00022943175 1.7108044e-05 -10.84444 0 Loop time of 4.47719 on 1 procs for 745 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 = -10.8442713252 -10.8444395689 -10.8444395689 Force two-norm initial, final = 0.0500411 7.16041e-07 Force max component initial, final = 0.0462144 6.02515e-07 Final line search alpha, max atom move = 1 6.02515e-07 Iterations, force evaluations = 745 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8209 | 3.8209 | 3.8209 | 0.0 | 85.34 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.50 Comm | 0.19775 | 0.19775 | 0.19775 | 0.0 | 4.42 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.03 Other | | 0.4344 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248393 -10.837832 -10.837832 9.1254613 2.011736 -2.9461933 28.310841 -10.837832 0 248400 -10.83811 -10.83811 1.8792097 1.7375259 1.688336 2.211767 -10.83811 0 248500 -10.838236 -10.838236 0.013847508 0.02853167 0.015648738 -0.0026378844 -10.838236 0 248600 -10.838237 -10.838237 -0.0064601671 0.0066991676 -0.029607846 0.0035281774 -10.838237 0 248700 -10.838237 -10.838237 -0.0045154211 0.019540356 -0.015811319 -0.017275301 -10.838237 0 248800 -10.838237 -10.838237 -0.00087082242 -0.00081533342 -0.00056709459 -0.0012300392 -10.838237 0 248844 -10.838237 -10.838237 0.00017478715 0.00035786684 4.4579996e-05 0.00012191461 -10.838237 0 Loop time of 2.75591 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 = -10.8378317668 -10.8382366551 -10.8382366551 Force two-norm initial, final = 0.0768333 1.11917e-06 Force max component initial, final = 0.0743408 9.4008e-07 Final line search alpha, max atom move = 1 9.4008e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2473 | 2.2473 | 2.2473 | 0.0 | 81.54 Neigh | 0.06354 | 0.06354 | 0.06354 | 0.0 | 2.31 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 4.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.3299 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 248844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248844 -10.830002 -10.830002 11.519559 0.022337762 -1.5460232 36.082363 -10.830002 0 248900 -10.83062 -10.83062 1.4335579 4.7739107 2.305118 -2.7783552 -10.83062 0 249000 -10.830632 -10.830632 -0.35334634 -0.42752301 -0.63179826 -0.00071775889 -10.830632 0 249100 -10.830633 -10.830633 0.0051753447 0.011909723 0.059165299 -0.055548988 -10.830633 0 249200 -10.830633 -10.830633 -0.0037779758 -0.025702882 -0.025757282 0.040126236 -10.830633 0 249300 -10.830633 -10.830633 -0.016911807 -0.00546027 -0.01674518 -0.028529969 -10.830633 0 249400 -10.830633 -10.830633 -0.0012440818 0.0027967396 0.0038643652 -0.01039335 -10.830633 0 249500 -10.830633 -10.830633 -0.00043560504 -0.0015149656 0.0021683991 -0.0019602486 -10.830633 0 249600 -10.830633 -10.830633 0.0016566454 0.0017049547 0.0028180104 0.00044697114 -10.830633 0 249700 -10.830633 -10.830633 0.00099761721 0.0011991702 0.0012347559 0.00055892549 -10.830633 0 249800 -10.830633 -10.830633 3.3388372e-06 3.1179169e-06 -8.8737972e-07 7.7859743e-06 -10.830633 0 249900 -10.830633 -10.830633 1.1737494e-09 2.3632641e-08 -2.0299053e-09 -1.8081487e-08 -10.830633 0 249901 -10.830633 -10.830633 1.1737494e-09 2.3632641e-08 -2.0299053e-09 -1.8081487e-08 -10.830633 0 Loop time of 6.45472 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8300024427 -10.8306327219 -10.8306327219 Force two-norm initial, final = 0.0972316 1.99284e-09 Force max component initial, final = 0.0947782 3.75497e-10 Final line search alpha, max atom move = 0.5 1.87748e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.519 | 5.519 | 5.519 | 0.0 | 85.50 Neigh | 0.11707 | 0.11707 | 0.11707 | 0.0 | 1.81 Comm | 0.1932 | 0.1932 | 0.1932 | 0.0 | 2.99 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.03 Other | | 0.623 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249901 -10.821689 -10.821689 12.767962 -1.5873008 -0.5148778 40.406063 -10.821689 0 250000 -10.822452 -10.822452 -0.81115038 -1.8195694 -1.2628494 0.64896764 -10.822452 0 250100 -10.822454 -10.822454 -0.0093621913 -0.002919461 -0.015263937 -0.0099031755 -10.822454 0 250200 -10.822454 -10.822454 -0.020887162 -0.0071907214 -0.050502792 -0.0049679715 -10.822454 0 250300 -10.822454 -10.822454 0.00014374354 -9.372709e-05 0.00032775603 0.00019720168 -10.822454 0 250400 -10.822454 -10.822454 5.0313168e-05 -4.2812264e-06 0.00010020424 5.5016497e-05 -10.822454 0 250497 -10.822454 -10.822454 -1.584373e-07 -5.5229158e-07 1.5925723e-08 6.1053945e-08 -10.822454 0 Loop time of 3.67512 on 1 procs for 596 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 = -10.8216890721 -10.8224536308 -10.8224536308 Force two-norm initial, final = 0.108816 2.14253e-09 Force max component initial, final = 0.10618 1.45223e-09 Final line search alpha, max atom move = 1 1.45223e-09 Iterations, force evaluations = 596 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1661 | 3.1661 | 3.1661 | 0.0 | 86.15 Neigh | 0.074116 | 0.074116 | 0.074116 | 0.0 | 2.02 Comm | 0.13631 | 0.13631 | 0.13631 | 0.0 | 3.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.03 Other | | 0.2973 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 250497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250497 -10.813597 -10.813597 13.006912 -2.6081781 0.14577771 41.483138 -10.813597 0 250500 -10.813671 -10.813671 13.286773 6.4095086 2.3006132 31.150197 -10.813671 0 250600 -10.814381 -10.814381 0.25062254 0.93681678 0.098269749 -0.28321891 -10.814381 0 250700 -10.814384 -10.814384 -0.017665043 0.027175817 -0.13024254 0.050071595 -10.814384 0 250800 -10.814384 -10.814384 -0.031939982 0.018917539 -0.030447104 -0.08429038 -10.814384 0 250900 -10.814384 -10.814384 -0.014942613 -0.082154139 0.0054935587 0.031832742 -10.814384 0 251000 -10.814384 -10.814384 0.01020556 0.031652487 0.02063792 -0.021673728 -10.814384 0 251100 -10.814384 -10.814384 -0.0098427422 -0.0032461621 -0.027865392 0.0015833275 -10.814384 0 251200 -10.814384 -10.814384 -0.0063941367 -0.0073679295 -0.00079723161 -0.011017249 -10.814384 0 251300 -10.814384 -10.814384 -0.0012860659 -0.0027006877 0.00096792235 -0.0021254324 -10.814384 0 251400 -10.814384 -10.814384 0.00067714917 0.0032595769 -0.0015252852 0.00029715584 -10.814384 0 251500 -10.814384 -10.814384 -6.9654781e-05 -0.00022886374 -0.00014078277 0.00016068218 -10.814384 0 251554 -10.814384 -10.814384 -1.1660436e-08 6.043435e-08 -4.0992559e-08 -5.4423099e-08 -10.814384 0 Loop time of 6.41532 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8135970293 -10.8143840286 -10.8143840286 Force two-norm initial, final = 0.111774 7.15374e-08 Force max component initial, final = 0.109063 1.46886e-08 Final line search alpha, max atom move = 0.5 7.34431e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4176 | 5.4176 | 5.4176 | 0.0 | 84.45 Neigh | 0.071946 | 0.071946 | 0.071946 | 0.0 | 1.12 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 1.80 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.01 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.03 Other | | 0.8077 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 251554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251554 -10.806183 -10.806183 12.445628 -3.0311217 0.52402536 39.843979 -10.806183 0 251600 -10.806874 -10.806874 0.91997917 1.3275429 2.7772686 -1.344874 -10.806874 0 251700 -10.806899 -10.806899 0.010923284 0.20662306 0.79912055 -0.97297376 -10.806899 0 251800 -10.8069 -10.8069 0.088637816 0.069618293 0.12582842 0.070466736 -10.8069 0 251900 -10.8069 -10.8069 -0.025455915 -0.090777875 0.0056644868 0.0087456421 -10.8069 0 252000 -10.8069 -10.8069 0.026099607 0.011812246 0.0083123862 0.058174189 -10.8069 0 252100 -10.8069 -10.8069 -0.0012982822 -0.007484709 -0.0038338534 0.0074237158 -10.8069 0 252200 -10.8069 -10.8069 -7.1667473e-05 -0.00015796837 -9.2050514e-05 3.5016465e-05 -10.8069 0 252259 -10.8069 -10.8069 -2.719831e-06 -1.9359147e-05 4.6242831e-05 -3.5043177e-05 -10.8069 0 Loop time of 4.31847 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8061828029 -10.8069004554 -10.8069004554 Force two-norm initial, final = 0.107416 1.97837e-07 Force max component initial, final = 0.104808 1.21695e-07 Final line search alpha, max atom move = 0.5 6.08477e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5373 | 3.5373 | 3.5373 | 0.0 | 81.91 Neigh | 0.10771 | 0.10771 | 0.10771 | 0.0 | 2.49 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 2.39 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.03 Other | | 0.5683 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 252259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252259 -10.799688 -10.799688 11.121979 -3.3658473 0.6229739 36.108811 -10.799688 0 252300 -10.800237 -10.800237 0.68609535 1.7682645 -0.68623524 0.97625683 -10.800237 0 252400 -10.800271 -10.800271 0.30684267 0.50632556 1.2671906 -0.85298816 -10.800271 0 252500 -10.800277 -10.800277 -0.048521224 -0.19333123 -0.11266312 0.16043067 -10.800277 0 252600 -10.800278 -10.800278 -0.067558568 -0.17451401 -0.069803548 0.041641852 -10.800278 0 252700 -10.800278 -10.800278 -0.0098277864 -0.0014304882 0.00012287322 -0.028175744 -10.800278 0 252800 -10.800278 -10.800278 0.00086447963 0.0017474305 0.0013642867 -0.00051827828 -10.800278 0 252900 -10.800278 -10.800278 0.00023288736 0.00031001712 0.00027724408 0.00011140087 -10.800278 0 252963 -10.800278 -10.800278 1.0044019e-06 -9.6985217e-07 -8.6806077e-07 4.8511186e-06 -10.800278 0 Loop time of 4.33677 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7996876226 -10.8002782167 -10.8002782167 Force two-norm initial, final = 0.0974755 2.24506e-08 Force max component initial, final = 0.0950327 1.27671e-08 Final line search alpha, max atom move = 0.5 6.38355e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6043 | 3.6043 | 3.6043 | 0.0 | 83.11 Neigh | 0.074374 | 0.074374 | 0.074374 | 0.0 | 1.71 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 4.74 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.50 Other | | 0.4304 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 252963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252963 -10.794206 -10.794206 9.4863244 -3.4388214 0.59666409 31.30113 -10.794206 0 253000 -10.794629 -10.794629 1.3630184 0.91313048 3.4205767 -0.24465203 -10.794629 0 253100 -10.794652 -10.794652 0.11975218 -0.0068557113 0.014695855 0.35141641 -10.794652 0 253200 -10.794652 -10.794652 -0.12184456 -0.1660599 -0.2917762 0.092302438 -10.794652 0 253300 -10.794653 -10.794653 -0.050633305 -0.022020768 -0.026350203 -0.10352894 -10.794653 0 253400 -10.794653 -10.794653 -0.0022116003 -0.00080999209 -0.011570751 0.0057459421 -10.794653 0 253500 -10.794653 -10.794653 0.00071414025 0.0010288915 0.0014905147 -0.00037698551 -10.794653 0 253600 -10.794653 -10.794653 0.0001685599 0.00020226489 7.4258966e-05 0.00022915585 -10.794653 0 253673 -10.794653 -10.794653 3.9726158e-07 5.3028648e-05 -1.5322011e-05 -3.6514853e-05 -10.794653 0 Loop time of 4.31537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7942058129 -10.7946529937 -10.7946529937 Force two-norm initial, final = 0.0846343 2.79951e-07 Force max component initial, final = 0.0824204 1.39703e-07 Final line search alpha, max atom move = 0.5 6.98515e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5927 | 3.5927 | 3.5927 | 0.0 | 83.25 Neigh | 0.047555 | 0.047555 | 0.047555 | 0.0 | 1.10 Comm | 0.087073 | 0.087073 | 0.087073 | 0.0 | 2.02 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.03 Other | | 0.5864 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 253673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253673 -10.789737 -10.789737 7.6385454 -3.305705 0.45750891 25.763832 -10.789737 0 253700 -10.789998 -10.789998 -0.63842917 2.1466043 -1.4781489 -2.5837429 -10.789998 0 253800 -10.790037 -10.790037 -1.0616035 -0.99493081 -1.684928 -0.50495175 -10.790037 0 253900 -10.790044 -10.790044 -0.44191836 -0.554586 -0.43267185 -0.33849724 -10.790044 0 254000 -10.790045 -10.790045 0.15884747 0.28321305 0.094005703 0.099323674 -10.790045 0 254100 -10.790046 -10.790046 0.06376759 0.013514061 0.076152745 0.10163596 -10.790046 0 254200 -10.790046 -10.790046 -0.015554011 -0.0073580406 -0.018162659 -0.021141334 -10.790046 0 254300 -10.790046 -10.790046 0.01246369 0.021405251 0.0095780115 0.0064078084 -10.790046 0 254400 -10.790046 -10.790046 0.00025520984 0.0001976663 0.00037303414 0.00019492908 -10.790046 0 254488 -10.790046 -10.790046 -5.2443433e-05 -3.8222002e-05 -0.000125261 6.1527006e-06 -10.790046 0 Loop time of 4.94815 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 = -10.7897372923 -10.7900461977 -10.7900461977 Force two-norm initial, final = 0.0698295 3.67958e-07 Force max component initial, final = 0.0678698 3.30081e-07 Final line search alpha, max atom move = 1 3.30081e-07 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2479 | 4.2479 | 4.2479 | 0.0 | 85.85 Neigh | 0.067385 | 0.067385 | 0.067385 | 0.0 | 1.36 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 2.57 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.42 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.03 Other | | 0.4833 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 19 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 : 254488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254488 -10.786219 -10.786219 5.8256414 -2.8852813 0.2827865 20.079419 -10.786219 0 254500 -10.786372 -10.786372 -0.42768505 -0.68986451 0.62551188 -1.2187025 -10.786372 0 254600 -10.78641 -10.78641 0.23791363 0.73177139 0.033612756 -0.051643254 -10.78641 0 254700 -10.786412 -10.786412 -0.12455905 -0.14292473 -0.21196178 -0.018790639 -10.786412 0 254800 -10.786412 -10.786412 -0.041474155 -0.17795502 0.0045948405 0.048937714 -10.786412 0 254900 -10.786413 -10.786413 0.032881653 0.031045702 0.016498802 0.051100456 -10.786413 0 255000 -10.786413 -10.786413 -0.033752111 -0.041088995 -0.027675024 -0.032492313 -10.786413 0 255067 -10.786413 -10.786413 0.00039728857 0.0012071377 -8.2108732e-05 6.6836771e-05 -10.786413 0 Loop time of 3.53077 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 = -10.7862191319 -10.7864127394 -10.7864127394 Force two-norm initial, final = 0.0545629 3.74291e-06 Force max component initial, final = 0.0529147 3.18219e-06 Final line search alpha, max atom move = 1 3.18219e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8878 | 2.8878 | 2.8878 | 0.0 | 81.79 Neigh | 0.048402 | 0.048402 | 0.048402 | 0.0 | 1.37 Comm | 0.20055 | 0.20055 | 0.20055 | 0.0 | 5.68 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.03 Other | | 0.3926 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 255067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255067 -10.783597 -10.783597 4.2197984 -2.1684924 0.13071347 14.697174 -10.783597 0 255100 -10.783697 -10.783697 -0.1169838 -0.10749172 -0.19724478 -0.04621491 -10.783697 0 255200 -10.783704 -10.783704 -0.040816993 0.016114959 -0.068638384 -0.069927555 -10.783704 0 255300 -10.783705 -10.783705 -0.021852084 -0.05459536 -0.0069375211 -0.00402337 -10.783705 0 255400 -10.783705 -10.783705 0.023478686 -0.0006894929 0.032293251 0.0388323 -10.783705 0 255500 -10.783705 -10.783705 -0.016831683 0.010475227 -0.020109494 -0.040860781 -10.783705 0 255600 -10.783705 -10.783705 -0.0019343573 -0.00406554 -0.00020894654 -0.0015285853 -10.783705 0 255700 -10.783705 -10.783705 -0.00012730724 -0.00011558679 -0.00037580031 0.00010946539 -10.783705 0 255788 -10.783705 -10.783705 2.2985878e-07 -9.9455443e-07 2.3817947e-07 1.4459513e-06 -10.783705 0 Loop time of 4.33437 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7835969999 -10.7837045847 -10.7837045847 Force two-norm initial, final = 0.0399851 2.97968e-08 Force max component initial, final = 0.0387423 6.81288e-09 Final line search alpha, max atom move = 0.5 3.40644e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8388 | 3.8388 | 3.8388 | 0.0 | 88.57 Neigh | 0.0033522 | 0.0033522 | 0.0033522 | 0.0 | 0.08 Comm | 0.066527 | 0.066527 | 0.066527 | 0.0 | 1.53 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.03 Other | | 0.424 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 255788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255788 -10.781842 -10.781842 2.8646073 -1.1406065 0.12349029 9.6109382 -10.781842 0 255800 -10.781881 -10.781881 0.29547127 0.81298256 -0.22556334 0.29899459 -10.781881 0 255900 -10.781891 -10.781891 0.073380792 -0.014589437 0.066598274 0.16813354 -10.781891 0 256000 -10.781891 -10.781891 0.015428848 -0.0081921866 0.0816466 -0.02716787 -10.781891 0 256100 -10.781891 -10.781891 -0.032800481 -0.010829905 -0.071967554 -0.015603983 -10.781891 0 256200 -10.781891 -10.781891 -0.00021091386 -0.0019887618 0.00026139678 0.0010946235 -10.781891 0 256243 -10.781891 -10.781891 0.00050477829 0.0011542747 0.00030040337 5.9656757e-05 -10.781891 0 Loop time of 2.73513 on 1 procs for 455 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7818423731 -10.781890878 -10.781890878 Force two-norm initial, final = 0.0260847 3.16468e-06 Force max component initial, final = 0.0253403 3.04386e-06 Final line search alpha, max atom move = 1 3.04386e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4304 | 2.4304 | 2.4304 | 0.0 | 88.86 Neigh | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 0.08 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 2.08 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.03 Other | | 0.2445 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 256243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256243 -10.780949 -10.780949 1.4482072 -0.409872 0.097423768 4.6570698 -10.780949 0 256300 -10.780962 -10.780962 0.0041207292 -0.0090429658 -0.0034805239 0.024885677 -10.780962 0 256400 -10.780962 -10.780962 -0.0007448954 0.0013661643 0.0018924184 -0.0054932689 -10.780962 0 256500 -10.780962 -10.780962 -0.00021470755 -6.8140092e-05 -0.0038277767 0.0032517941 -10.780962 0 256598 -10.780962 -10.780962 1.7320276e-08 1.5936754e-07 -1.4228675e-07 3.4880037e-08 -10.780962 0 Loop time of 2.14481 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7809486676 -10.7809617148 -10.7809617148 Force two-norm initial, final = 0.0126485 3.86695e-08 Force max component initial, final = 0.0122807 1.20059e-08 Final line search alpha, max atom move = 0.5 6.00294e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8502 | 1.8502 | 1.8502 | 0.0 | 86.27 Neigh | 0.022607 | 0.022607 | 0.022607 | 0.0 | 1.05 Comm | 0.033091 | 0.033091 | 0.033091 | 0.0 | 1.54 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.2381 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 256598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256598 -10.780927 -10.780927 -0.15479967 -0.22001348 0.018645968 -0.26303149 -10.780927 0 256600 -10.780927 -10.780927 -0.15769646 0.044840069 -0.71137574 0.19344628 -10.780927 0 256700 -10.780928 -10.780928 0.00068445355 0.0037530093 -0.008040752 0.0063411034 -10.780928 0 256800 -10.780928 -10.780928 -0.0016201477 -0.012024808 -0.0017537039 0.0089180687 -10.780928 0 256900 -10.780928 -10.780928 0.00024351324 0.0016649376 0.00033339911 -0.001267797 -10.780928 0 256996 -10.780928 -10.780928 7.2973989e-05 -9.5971052e-05 0.00017743531 0.00013745771 -10.780928 0 Loop time of 2.37609 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 = -10.7809273963 -10.7809283602 -10.7809283602 Force two-norm initial, final = 0.00117326 9.03306e-07 Force max component initial, final = 0.000693669 4.67931e-07 Final line search alpha, max atom move = 1 4.67931e-07 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0011 | 2.0011 | 2.0011 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013908 | 0.013908 | 0.013908 | 0.0 | 0.59 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.017088 | 0.017088 | 0.017088 | 0.0 | 0.72 Other | | 0.3439 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256996 -10.781777 -10.781777 -1.7141241 -0.083288722 -0.057731603 -5.0013521 -10.781777 0 257000 -10.781783 -10.781783 -4.4351679 -5.7727479 -6.0681882 -1.4645675 -10.781783 0 257100 -10.781789 -10.781789 0.097000406 0.26794276 -0.051310112 0.074368568 -10.781789 0 257200 -10.781789 -10.781789 0.037787001 0.078937728 0.064441761 -0.030018485 -10.781789 0 257300 -10.781789 -10.781789 -0.047926262 -0.055079262 -0.047553669 -0.041145855 -10.781789 0 257400 -10.781789 -10.781789 0.00653986 -0.00044520433 0.022971849 -0.0029070649 -10.781789 0 257500 -10.781789 -10.781789 0.0012235313 0.0019705596 0.0019249772 -0.00022494294 -10.781789 0 257600 -10.781789 -10.781789 0.0017695076 0.0034418714 0.00074813893 0.0011185125 -10.781789 0 257700 -10.781789 -10.781789 -3.8189743e-05 -0.00023528996 -0.00069449194 0.00081521267 -10.781789 0 257702 -10.781789 -10.781789 2.0484181e-08 3.1286618e-07 1.9366542e-06 -2.1880679e-06 -10.781789 0 Loop time of 4.21736 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7817768772 -10.781789447 -10.781789447 Force two-norm initial, final = 0.0134432 2.7613e-07 Force max component initial, final = 0.0131895 6.08097e-08 Final line search alpha, max atom move = 0.5 3.04049e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3881 | 3.3881 | 3.3881 | 0.0 | 80.34 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Comm | 0.20828 | 0.20828 | 0.20828 | 0.0 | 4.94 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.03 Other | | 0.6183 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257702 -10.783481 -10.783481 -2.9419038 0.61557092 -0.073880287 -9.367402 -10.783481 0 257800 -10.783524 -10.783524 -0.3554919 -0.76589209 -0.26965328 -0.030930339 -10.783524 0 257900 -10.783526 -10.783526 0.023997497 0.21140773 0.072940995 -0.21235624 -10.783526 0 258000 -10.783526 -10.783526 0.071573221 0.072512763 0.050643858 0.091563042 -10.783526 0 258100 -10.783526 -10.783526 -0.0002846422 0.0068399708 -0.0049953089 -0.0026985884 -10.783526 0 258200 -10.783526 -10.783526 0.0028016913 0.01089821 -0.0021511143 -0.00034202166 -10.783526 0 258300 -10.783526 -10.783526 0.00081464532 0.0038929405 0.00078059248 -0.002229597 -10.783526 0 258400 -10.783526 -10.783526 -0.0053526731 -0.0035400213 -0.0043750662 -0.0081429318 -10.783526 0 258500 -10.783526 -10.783526 3.6271485e-05 -3.7066033e-06 2.2906407e-05 8.9614651e-05 -10.783526 0 258580 -10.783526 -10.783526 -1.3196255e-06 -1.1488111e-06 -8.4210947e-07 -1.9679559e-06 -10.783526 0 Loop time of 5.23296 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.783481392 -10.7835263873 -10.7835263873 Force two-norm initial, final = 0.0252469 7.81051e-09 Force max component initial, final = 0.0247016 5.1894e-09 Final line search alpha, max atom move = 0.5 2.5947e-09 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2549 | 4.2549 | 4.2549 | 0.0 | 81.31 Neigh | 0.0021439 | 0.0021439 | 0.0021439 | 0.0 | 0.04 Comm | 0.23891 | 0.23891 | 0.23891 | 0.0 | 4.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.03 Other | | 0.735 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 258580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258580 -10.786044 -10.786044 -3.9221949 1.7273521 -0.030560784 -13.463376 -10.786044 0 258600 -10.786124 -10.786124 -1.3245247 -1.5344102 1.35071 -3.7898739 -10.786124 0 258700 -10.78614 -10.78614 -0.011972507 -0.022559157 -0.050232005 0.03687364 -10.78614 0 258800 -10.78614 -10.78614 0.0012508299 0.032165443 0.01696827 -0.045381223 -10.78614 0 258900 -10.78614 -10.78614 0.018989883 0.0091151801 0.03365768 0.01419679 -10.78614 0 259000 -10.78614 -10.78614 1.9245882e-05 0.00010965775 2.526426e-05 -7.7184364e-05 -10.78614 0 259100 -10.78614 -10.78614 -1.3033187e-05 -1.0126467e-05 -1.839361e-05 -1.0579484e-05 -10.78614 0 259200 -10.78614 -10.78614 -4.4160844e-08 -4.1406505e-07 -6.7990715e-07 9.6148967e-07 -10.78614 0 259300 -10.78614 -10.78614 4.3117086e-10 -9.114905e-09 4.7403263e-09 5.6680913e-09 -10.78614 0 259324 -10.78614 -10.78614 -6.0432272e-11 2.2418305e-11 -3.8339903e-10 1.7968391e-10 -10.78614 0 Loop time of 4.46913 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 = -10.7860439752 -10.7861399459 -10.7861399459 Force two-norm initial, final = 0.0365175 2.03685e-12 Force max component initial, final = 0.0354971 1.01067e-12 Final line search alpha, max atom move = 1 1.01067e-12 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0396 | 4.0396 | 4.0396 | 0.0 | 90.39 Neigh | 0.027894 | 0.027894 | 0.027894 | 0.0 | 0.62 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 3.33 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.40 Other | | 0.2347 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 259324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259324 -10.789486 -10.789486 -5.0516312 2.5658658 -0.12641232 -17.594347 -10.789486 0 259400 -10.789649 -10.789649 -0.14821981 -0.012182493 -0.82259039 0.39011346 -10.789649 0 259500 -10.789654 -10.789654 0.015818426 0.01390536 0.015453989 0.018095929 -10.789654 0 259600 -10.789654 -10.789654 -0.0045984793 -0.0077287679 -0.0047721429 -0.001294527 -10.789654 0 259700 -10.789654 -10.789654 -0.00017262421 0.00051301557 -0.00054894241 -0.00048194579 -10.789654 0 259800 -10.789654 -10.789654 -0.00015669036 -0.00030339072 7.7130008e-06 -0.00017439337 -10.789654 0 259900 -10.789654 -10.789654 2.0675898e-05 8.3551226e-06 7.011809e-05 -1.6445518e-05 -10.789654 0 259951 -10.789654 -10.789654 -4.4124982e-06 9.0599198e-06 -2.6384426e-05 4.0870117e-06 -10.789654 0 Loop time of 3.76477 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 = -10.7894860704 -10.7896541494 -10.7896541494 Force two-norm initial, final = 0.0478418 7.54182e-08 Force max component initial, final = 0.046379 6.9533e-08 Final line search alpha, max atom move = 1 6.9533e-08 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2551 | 3.2551 | 3.2551 | 0.0 | 86.46 Neigh | 0.047295 | 0.047295 | 0.047295 | 0.0 | 1.26 Comm | 0.14483 | 0.14483 | 0.14483 | 0.0 | 3.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.03 Other | | 0.3161 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 259951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259951 -10.79385 -10.79385 -6.3930457 3.0575044 -0.30242934 -21.934212 -10.79385 0 260000 -10.794097 -10.794097 0.050101442 -0.67951563 0.55888378 0.27093617 -10.794097 0 260100 -10.794107 -10.794107 -0.012213281 0.088192377 -0.79855199 0.67371977 -10.794107 0 260200 -10.794111 -10.794111 0.068251765 0.27276854 -0.041791737 -0.026221507 -10.794111 0 260300 -10.794112 -10.794112 0.17015286 0.076160021 0.039761979 0.39453659 -10.794112 0 260400 -10.794114 -10.794114 0.0055411186 0.010884234 0.009919068 -0.0041799461 -10.794114 0 260500 -10.794114 -10.794114 -0.0035254441 -0.002125621 -0.0025009475 -0.005949764 -10.794114 0 260600 -10.794114 -10.794114 -0.00037254283 -0.00061188128 -0.0042561131 0.0037503659 -10.794114 0 260700 -10.794114 -10.794114 -0.00054378089 -0.00012551951 -0.00015824605 -0.0013475771 -10.794114 0 260800 -10.794114 -10.794114 9.6347193e-05 0.00015234448 0.00014360762 -6.9105246e-06 -10.794114 0 260858 -10.794114 -10.794114 3.6596832e-05 1.8920261e-05 2.9167917e-05 6.1702318e-05 -10.794114 0 Loop time of 5.44751 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 = -10.7938496839 -10.7941142455 -10.7941142455 Force two-norm initial, final = 0.0595781 1.86785e-07 Force max component initial, final = 0.0578031 1.62605e-07 Final line search alpha, max atom move = 1 1.62605e-07 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7081 | 4.7081 | 4.7081 | 0.0 | 86.43 Neigh | 0.064703 | 0.064703 | 0.064703 | 0.0 | 1.19 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 2.77 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.03 Other | | 0.5219 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 260858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260858 -10.799182 -10.799182 -7.920396 3.1063417 -0.48696325 -26.380566 -10.799182 0 260900 -10.799531 -10.799531 3.7879047 3.5904091 5.0754727 2.6978321 -10.799531 0 261000 -10.799562 -10.799562 -0.083224775 0.051886369 -0.26820598 -0.03335471 -10.799562 0 261100 -10.799564 -10.799564 -0.18313619 0.12002097 -0.35443851 -0.31499104 -10.799564 0 261200 -10.799565 -10.799565 -0.13619066 -0.079973353 -0.36750272 0.038904092 -10.799565 0 261300 -10.799566 -10.799566 -0.0024191248 -0.0050154229 0.0033138831 -0.0055558345 -10.799566 0 261400 -10.799566 -10.799566 -0.0014591967 -0.002779637 0.0037098574 -0.0053078106 -10.799566 0 261500 -10.799566 -10.799566 -0.00092652435 -0.0010700315 0.0028907586 -0.0046003001 -10.799566 0 261600 -10.799566 -10.799566 -3.0254425e-06 -0.00025316492 -3.7865024e-05 0.00028195362 -10.799566 0 261700 -10.799566 -10.799566 7.0800642e-05 8.9204105e-05 0.00011251931 1.0678505e-05 -10.799566 0 261799 -10.799566 -10.799566 -3.7629351e-06 -1.2269853e-05 -1.1839881e-05 1.2820928e-05 -10.799566 0 Loop time of 5.71165 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7991816685 -10.7995659212 -10.7995659212 Force two-norm initial, final = 0.0714369 5.77863e-08 Force max component initial, final = 0.0694966 3.37757e-08 Final line search alpha, max atom move = 1 3.37757e-08 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3319 | 4.3319 | 4.3319 | 0.0 | 75.84 Neigh | 0.11608 | 0.11608 | 0.11608 | 0.0 | 2.03 Comm | 0.29185 | 0.29185 | 0.29185 | 0.0 | 5.11 Output | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.29 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.03 Other | | 0.9534 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 261799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261799 -10.805489 -10.805489 -9.3134379 2.8939099 -0.57312075 -30.261103 -10.805489 0 261800 -10.80551 -10.80551 4.3887201 7.0398551 5.6407945 0.48551065 -10.80551 0 261900 -10.805993 -10.805993 -0.092218819 0.34055594 0.07615582 -0.69336822 -10.805993 0 262000 -10.805996 -10.805996 0.32928117 0.45964717 0.29695809 0.23123824 -10.805996 0 262100 -10.805997 -10.805997 0.23368763 0.35111621 0.36103058 -0.011083898 -10.805997 0 262200 -10.805998 -10.805998 0.2864925 0.2181051 0.22534515 0.41602727 -10.805998 0 262300 -10.805998 -10.805998 -0.015801937 -0.011211656 -0.00091947678 -0.035274678 -10.805998 0 262400 -10.805998 -10.805998 0.0015876895 -0.00090614039 -0.0019705244 0.0076397332 -10.805998 0 262500 -10.805998 -10.805998 8.5490993e-05 0.00059674368 0.00033708439 -0.00067735509 -10.805998 0 262600 -10.805998 -10.805998 3.5556312e-05 0.00041232251 -0.00011415661 -0.00019149697 -10.805998 0 262700 -10.805998 -10.805998 -2.7345095e-06 -2.0559225e-06 -5.2222628e-06 -9.2534316e-07 -10.805998 0 262783 -10.805998 -10.805998 -5.9318227e-08 8.1703038e-08 -1.6130657e-07 -9.8351146e-08 -10.805998 0 Loop time of 5.95651 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.805488584 -10.8059982244 -10.8059982244 Force two-norm initial, final = 0.0817488 5.99226e-10 Force max component initial, final = 0.0796859 4.2459e-10 Final line search alpha, max atom move = 0.5 2.12295e-10 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8396 | 4.8396 | 4.8396 | 0.0 | 81.25 Neigh | 0.076104 | 0.076104 | 0.076104 | 0.0 | 1.28 Comm | 0.21533 | 0.21533 | 0.21533 | 0.0 | 3.62 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.03 Other | | 0.8232 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 262783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262783 -10.812662 -10.812662 -10.294626 2.6510558 -0.47839331 -33.056541 -10.812662 0 262800 -10.813157 -10.813157 -3.5129674 -2.3940911 -2.9711798 -5.1736314 -10.813157 0 262900 -10.813265 -10.813265 0.27001212 -0.072954874 1.2177785 -0.33478723 -10.813265 0 263000 -10.813273 -10.813273 -0.080226649 -0.46347099 -0.047374823 0.27016587 -10.813273 0 263100 -10.813276 -10.813276 -0.0278386 0.37101752 -0.45073168 -0.0038016404 -10.813276 0 263200 -10.81328 -10.81328 -0.024946284 -0.016373886 -0.04565366 -0.012811305 -10.81328 0 263300 -10.81328 -10.81328 -0.0026080755 -0.0018862112 -0.0025767892 -0.003361226 -10.81328 0 263400 -10.81328 -10.81328 -0.0031436146 -0.0062228372 -0.0017667004 -0.0014413063 -10.81328 0 263494 -10.81328 -10.81328 3.5668833e-07 1.9731417e-06 -6.0208829e-06 5.1178062e-06 -10.81328 0 Loop time of 4.36253 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8126616714 -10.8132798652 -10.8132798652 Force two-norm initial, final = 0.0891958 2.76164e-07 Force max component initial, final = 0.0870056 6.05619e-08 Final line search alpha, max atom move = 0.5 3.0281e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7298 | 3.7298 | 3.7298 | 0.0 | 85.50 Neigh | 0.11652 | 0.11652 | 0.11652 | 0.0 | 2.67 Comm | 0.047502 | 0.047502 | 0.047502 | 0.0 | 1.09 Output | 0.020541 | 0.020541 | 0.020541 | 0.0 | 0.47 Modify | 0.037952 | 0.037952 | 0.037952 | 0.0 | 0.87 Other | | 0.4102 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 43 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 : 263494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263494 -10.820462 -10.820462 -10.740828 2.3493413 -0.09755831 -34.474266 -10.820462 0 263500 -10.820919 -10.820919 -2.3783164 -2.4099849 -2.103183 -2.6217812 -10.820919 0 263600 -10.821113 -10.821113 0.37657624 0.0064799369 -0.54535858 1.6686074 -10.821113 0 263700 -10.821137 -10.821137 -0.38128142 0.17056965 -1.4209012 0.10648733 -10.821137 0 263800 -10.821143 -10.821143 0.03835694 -0.23471213 -0.10857089 0.45835383 -10.821143 0 263900 -10.821147 -10.821147 -0.010736504 -0.0052048407 0.010387754 -0.037392426 -10.821147 0 264000 -10.821147 -10.821147 0.0023747922 -0.0024319571 0.040031652 -0.030475318 -10.821147 0 264100 -10.821147 -10.821147 -0.0025378372 -0.0024687207 -0.0058926469 0.00074785597 -10.821147 0 264159 -10.821147 -10.821147 0.00035750069 0.00015267281 0.00022429749 0.00069553176 -10.821147 0 Loop time of 4.25741 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8204623917 -10.821147386 -10.821147386 Force two-norm initial, final = 0.0929634 1.99353e-06 Force max component initial, final = 0.0906908 1.82984e-06 Final line search alpha, max atom move = 1 1.82984e-06 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.434 | 3.434 | 3.434 | 0.0 | 80.66 Neigh | 0.29434 | 0.29434 | 0.29434 | 0.0 | 6.91 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 4.19 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.03 Other | | 0.3493 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264159 -10.828486 -10.828486 -10.727758 1.5180196 0.45987117 -34.161165 -10.828486 0 264200 -10.829138 -10.829138 -1.5664684 -1.1100757 -9.0660029 5.4766732 -10.829138 0 264300 -10.82917 -10.82917 0.15034312 0.24083235 -0.0014116632 0.21160867 -10.82917 0 264400 -10.82917 -10.82917 0.0066036779 0.0038828369 0.012450101 0.0034780963 -10.82917 0 264500 -10.82917 -10.82917 0.01590992 0.0024438956 0.046124806 -0.00083894024 -10.82917 0 264600 -10.82917 -10.82917 0.00015569357 0.00010283024 0.00040361185 -3.9361374e-05 -10.82917 0 264700 -10.82917 -10.82917 0.00025772774 8.4482822e-05 0.00032716067 0.00036153973 -10.82917 0 264800 -10.82917 -10.82917 0.00017804609 9.9132455e-05 0.00014048801 0.0002945178 -10.82917 0 264865 -10.82917 -10.82917 1.8794525e-08 2.194512e-07 -2.4193792e-07 7.88703e-08 -10.82917 0 Loop time of 4.33252 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8284858769 -10.8291702762 -10.8291702762 Force two-norm initial, final = 0.0920431 4.16318e-08 Force max component initial, final = 0.0898211 7.97534e-09 Final line search alpha, max atom move = 0.5 3.98767e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8255 | 3.8255 | 3.8255 | 0.0 | 88.30 Neigh | 0.076139 | 0.076139 | 0.076139 | 0.0 | 1.76 Comm | 0.079683 | 0.079683 | 0.079683 | 0.0 | 1.84 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.48 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.3292 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 264865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264865 -10.836136 -10.836136 -10.073262 0.14246312 1.2259471 -31.588196 -10.836136 0 264900 -10.836674 -10.836674 0.37110155 0.70298689 0.21506706 0.19525071 -10.836674 0 265000 -10.836727 -10.836727 -0.10897007 0.10863018 -0.1919388 -0.24360158 -10.836727 0 265100 -10.836728 -10.836728 0.019492317 -0.0042991686 -0.012932508 0.075708627 -10.836728 0 265200 -10.836728 -10.836728 0.032026518 0.031084616 0.019505488 0.04548945 -10.836728 0 265300 -10.836728 -10.836728 -0.0001563367 7.2462783e-05 -0.00065799102 0.00011651813 -10.836728 0 265400 -10.836728 -10.836728 0.00014192653 0.00033381029 -4.1991961e-06 9.6168503e-05 -10.836728 0 265439 -10.836728 -10.836728 2.2656677e-06 2.187058e-05 -2.4582503e-05 9.5089266e-06 -10.836728 0 Loop time of 3.55828 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 = -10.8361362676 -10.8367275355 -10.8367275355 Force two-norm initial, final = 0.0851098 9.25864e-08 Force max component initial, final = 0.0830151 6.45773e-08 Final line search alpha, max atom move = 1 6.45773e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8251 | 2.8251 | 2.8251 | 0.0 | 79.40 Neigh | 0.1177 | 0.1177 | 0.1177 | 0.0 | 3.31 Comm | 0.083077 | 0.083077 | 0.083077 | 0.0 | 2.33 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.58 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.03 Other | | 0.5106 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 37 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 : 265439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265439 -10.842623 -10.842623 -8.3687483 -1.5292795 2.433084 -26.010049 -10.842623 0 265500 -10.843018 -10.843018 -0.0015437377 0.67809925 -0.79453992 0.11180946 -10.843018 0 265600 -10.843023 -10.843023 -0.0065574272 0.3409042 -0.031054436 -0.32952205 -10.843023 0 265700 -10.843025 -10.843025 0.032272678 0.077655487 0.30131737 -0.28215482 -10.843025 0 265800 -10.843026 -10.843026 0.3784315 0.80233034 0.116663 0.21630117 -10.843026 0 265900 -10.843027 -10.843027 -0.0010053414 -0.0008132709 -0.052056217 0.049853464 -10.843027 0 266000 -10.843027 -10.843027 -0.020745794 -0.041410988 0.00069712844 -0.021523524 -10.843027 0 266100 -10.843027 -10.843027 0.0088876788 0.029211022 0.0025200294 -0.0050680145 -10.843027 0 266200 -10.843027 -10.843027 0.0015874685 0.0057727245 0.0039613148 -0.0049716339 -10.843027 0 266300 -10.843027 -10.843027 -1.2108143e-05 -9.7416654e-05 5.2587709e-05 8.5045168e-06 -10.843027 0 266301 -10.843027 -10.843027 -5.3380417e-06 7.4879039e-06 1.8794321e-05 -4.229635e-05 -10.843027 0 Loop time of 5.20642 on 1 procs for 862 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 = -10.8426234321 -10.8430268132 -10.8430268132 Force two-norm initial, final = 0.0704657 1.27094e-07 Force max component initial, final = 0.0683255 1.11119e-07 Final line search alpha, max atom move = 1 1.11119e-07 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4375 | 4.4375 | 4.4375 | 0.0 | 85.23 Neigh | 0.095926 | 0.095926 | 0.095926 | 0.0 | 1.84 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 3.90 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.03 Other | | 0.4681 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 27 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 : 266301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266301 -10.84709 -10.84709 -5.6327652 -3.4335689 3.9590033 -17.42373 -10.84709 0 266400 -10.847268 -10.847268 0.34978867 0.052372236 0.75508073 0.24191305 -10.847268 0 266500 -10.847274 -10.847274 -0.10632817 0.34985097 -0.078525654 -0.59030983 -10.847274 0 266600 -10.847274 -10.847274 -0.010980827 -0.04372893 -0.084760425 0.095546875 -10.847274 0 266700 -10.847275 -10.847275 0.10165286 0.19113612 0.18580165 -0.07197919 -10.847275 0 266800 -10.847275 -10.847275 0.023421248 0.035158143 0.039336627 -0.0042310258 -10.847275 0 266900 -10.847275 -10.847275 0.00172072 0.0026710536 0.0026663754 -0.00017526893 -10.847275 0 267000 -10.847275 -10.847275 0.0012169298 0.0019625892 0.0022096095 -0.0005214093 -10.847275 0 267100 -10.847275 -10.847275 -0.00059625338 -0.00044262651 -0.0011798064 -0.00016632725 -10.847275 0 267200 -10.847275 -10.847275 -6.9295467e-07 -3.0804478e-07 -5.1174e-07 -1.2590792e-06 -10.847275 0 267300 -10.847275 -10.847275 -6.506905e-10 -4.1377787e-10 -1.555607e-10 -1.3827329e-09 -10.847275 0 267386 -10.847275 -10.847275 -2.0370953e-10 -2.1439938e-10 -2.4902821e-10 -1.4770099e-10 -10.847275 0 Loop time of 6.47032 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8470903455 -10.847274567 -10.847274567 Force two-norm initial, final = 0.0489523 9.87796e-13 Force max component initial, final = 0.0457544 6.53746e-13 Final line search alpha, max atom move = 1 6.53746e-13 Iterations, force evaluations = 1085 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.544 | 5.544 | 5.544 | 0.0 | 85.68 Neigh | 0.088031 | 0.088031 | 0.088031 | 0.0 | 1.36 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 2.05 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0021596 | 0.0021596 | 0.0021596 | 0.0 | 0.03 Other | | 0.7034 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 267386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267386 -10.848933 -10.848933 -2.2037164 -5.3115317 5.552694 -6.8523114 -10.848933 0 267400 -10.848962 -10.848962 0.25047288 3.14172 -0.47632837 -1.913973 -10.848962 0 267500 -10.848968 -10.848968 -0.027784432 -0.10463361 0.15023853 -0.12895821 -10.848968 0 267600 -10.848968 -10.848968 0.039712682 0.053681666 0.048186593 0.017269787 -10.848968 0 267700 -10.848968 -10.848968 0.0090919031 0.016728475 -0.013318456 0.02386569 -10.848968 0 267800 -10.848968 -10.848968 0.00013850546 0.014890595 -0.0043956301 -0.010079448 -10.848968 0 267900 -10.848968 -10.848968 -0.0013050945 -0.011522168 0.0037708967 0.0038359877 -10.848968 0 268000 -10.848968 -10.848968 0.0010763677 0.0061597009 -0.0016792076 -0.0012513903 -10.848968 0 268100 -10.848968 -10.848968 0.0018220933 0.006659665 -0.0028304541 0.001637069 -10.848968 0 268158 -10.848968 -10.848968 0.00010665401 0.00020062235 3.3286553e-05 8.6053133e-05 -10.848968 0 Loop time of 4.62367 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 = -10.8489331906 -10.8489680701 -10.8489680701 Force two-norm initial, final = 0.0274242 6.32111e-07 Force max component initial, final = 0.01799 5.26724e-07 Final line search alpha, max atom move = 1 5.26724e-07 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9354 | 3.9354 | 3.9354 | 0.0 | 85.11 Neigh | 0.0042825 | 0.0042825 | 0.0042825 | 0.0 | 0.09 Comm | 0.15807 | 0.15807 | 0.15807 | 0.0 | 3.42 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.03 Other | | 0.5241 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 268158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268158 -10.848097 -10.848097 1.3137831 -6.8298305 6.8781517 3.8930281 -10.848097 0 268200 -10.848112 -10.848112 0.049394323 0.022005553 0.19260077 -0.066423355 -10.848112 0 268300 -10.848113 -10.848113 0.11142444 0.053065797 0.17442195 0.10678557 -10.848113 0 268400 -10.848113 -10.848113 0.014547538 0.046494811 0.00067576481 -0.0035279624 -10.848113 0 268500 -10.848113 -10.848113 0.00067361076 0.0028604717 -0.00030295947 -0.00053667991 -10.848113 0 268600 -10.848113 -10.848113 -0.0024851263 -0.0010320981 -0.0030543673 -0.0033689134 -10.848113 0 268661 -10.848113 -10.848113 0.00020921576 -0.00069366251 0.00027350147 0.0010478083 -10.848113 0 Loop time of 3.09439 on 1 procs for 503 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 = -10.8480970067 -10.8481126223 -10.8481126223 Force two-norm initial, final = 0.0275714 3.64239e-06 Force max component initial, final = 0.0180564 2.75064e-06 Final line search alpha, max atom move = 1 2.75064e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6828 | 2.6828 | 2.6828 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095941 | 0.095941 | 0.095941 | 0.0 | 3.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3145 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 268661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268661 -10.845104 -10.845104 4.2156508 -7.7632588 7.6038059 12.806405 -10.845104 0 268700 -10.845193 -10.845193 0.17291968 0.37460426 0.53858401 -0.39442922 -10.845193 0 268800 -10.845198 -10.845198 0.059765204 0.09145536 0.10526256 -0.017422304 -10.845198 0 268900 -10.845198 -10.845198 0.015004351 0.048681151 -0.011699913 0.0080318149 -10.845198 0 269000 -10.845198 -10.845198 0.025426829 0.068218195 0.052095798 -0.044033505 -10.845198 0 269100 -10.845198 -10.845198 0.00057009932 -0.0036846208 0.0050675649 0.0003273538 -10.845198 0 269200 -10.845198 -10.845198 6.0096692e-05 -0.00011032632 0.00042031889 -0.00012970249 -10.845198 0 269230 -10.845198 -10.845198 1.9980072e-05 -0.00013589854 7.2927438e-05 0.00012291132 -10.845198 0 Loop time of 3.67375 on 1 procs for 569 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 = -10.8451038419 -10.8451979526 -10.8451979526 Force two-norm initial, final = 0.0447854 8.23851e-07 Force max component initial, final = 0.0336207 3.56908e-07 Final line search alpha, max atom move = 1 3.56908e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1346 | 3.1346 | 3.1346 | 0.0 | 85.32 Neigh | 0.045931 | 0.045931 | 0.045931 | 0.0 | 1.25 Comm | 0.06252 | 0.06252 | 0.06252 | 0.0 | 1.70 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.03 Other | | 0.4293 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 269230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269230 -10.841125 -10.841125 5.4157179 0.80598757 -1.7573984 17.198565 -10.841125 0 269300 -10.84128 -10.84128 0.62835122 -0.028750682 0.09268488 1.8211195 -10.84128 0 269400 -10.841281 -10.841281 0.010649516 -0.0089593662 0.0038286429 0.03707927 -10.841281 0 269500 -10.841281 -10.841281 0.0002273252 0.00018315404 -0.00031111156 0.00080993314 -10.841281 0 269587 -10.841281 -10.841281 -0.00013126015 -0.00027813506 1.3713346e-05 -0.00012935875 -10.841281 0 Loop time of 2.28453 on 1 procs for 357 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8411248341 -10.8412812723 -10.8412812723 Force two-norm initial, final = 0.0466098 8.07953e-07 Force max component initial, final = 0.0451583 7.30453e-07 Final line search alpha, max atom move = 1 7.30453e-07 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 80.48 Neigh | 0.04346 | 0.04346 | 0.04346 | 0.0 | 1.90 Comm | 0.090881 | 0.090881 | 0.090881 | 0.0 | 3.98 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.042355 | 0.042355 | 0.042355 | 0.0 | 1.85 Other | | 0.2691 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 269587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269587 -10.836276 -10.836276 6.979302 -7.3341187 6.6552987 21.616726 -10.836276 0 269600 -10.836472 -10.836472 2.0031063 5.1602454 -0.050016109 0.89908958 -10.836472 0 269700 -10.836519 -10.836519 -0.052487882 -0.085829155 -0.23594893 0.16431444 -10.836519 0 269800 -10.836519 -10.836519 -0.012245637 -0.05563038 0.026305436 -0.0074119672 -10.836519 0 269900 -10.836519 -10.836519 1.2280483e-05 8.779375e-05 -1.0778118e-05 -4.0174183e-05 -10.836519 0 269920 -10.836519 -10.836519 -0.00025241531 -4.0292251e-05 -0.00043029442 -0.00028665925 -10.836519 0 Loop time of 2.11878 on 1 procs for 333 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 = -10.8362757988 -10.8365192738 -10.8365192738 Force two-norm initial, final = 0.0637623 1.38698e-06 Force max component initial, final = 0.0567703 1.13019e-06 Final line search alpha, max atom move = 1 1.13019e-06 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7919 | 1.7919 | 1.7919 | 0.0 | 84.57 Neigh | 0.0032351 | 0.0032351 | 0.0032351 | 0.0 | 0.15 Comm | 0.069274 | 0.069274 | 0.069274 | 0.0 | 3.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.03 Other | | 0.2536 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269920 -10.831151 -10.831151 7.4350716 -7.3849151 6.1060206 23.584109 -10.831151 0 270000 -10.83143 -10.83143 0.23988529 -0.043713784 1.496269 -0.73289937 -10.83143 0 270100 -10.831433 -10.831433 -0.037881992 0.018175741 0.05584021 -0.18766193 -10.831433 0 270200 -10.831433 -10.831433 -0.021657671 -0.029429024 -0.049444882 0.013900894 -10.831433 0 270300 -10.831433 -10.831433 -0.017732022 -0.0203123 -0.051824921 0.018941154 -10.831433 0 270400 -10.831433 -10.831433 -0.031254061 -0.0035869531 -0.059954098 -0.030221132 -10.831433 0 270500 -10.831433 -10.831433 -0.00084388715 0.00087811618 -0.0028826115 -0.00052716614 -10.831433 0 270600 -10.831433 -10.831433 -0.001029626 -0.00057794428 0.00095399234 -0.0034649262 -10.831433 0 270700 -10.831433 -10.831433 0.0003161111 0.00026929194 0.00031118376 0.00036785761 -10.831433 0 Loop time of 5.03021 on 1 procs for 780 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 = -10.8311506563 -10.8314329606 -10.8314329606 Force two-norm initial, final = 0.0682948 1.68178e-06 Force max component initial, final = 0.0619533 9.66262e-07 Final line search alpha, max atom move = 1 9.66262e-07 Iterations, force evaluations = 780 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1826 | 4.1826 | 4.1826 | 0.0 | 83.15 Neigh | 0.091402 | 0.091402 | 0.091402 | 0.0 | 1.82 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 3.32 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.03 Other | | 0.5874 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 270700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270700 -10.826329 -10.826329 7.1575476 -6.7306378 5.2734049 22.929876 -10.826329 0 270800 -10.826591 -10.826591 -0.41200747 -0.37021428 -0.0029378285 -0.86287031 -10.826591 0 270900 -10.826592 -10.826592 -0.16914735 -0.17419208 -0.23562216 -0.097627819 -10.826592 0 271000 -10.826592 -10.826592 0.030184716 -0.18170477 0.18982084 0.082438072 -10.826592 0 271100 -10.826593 -10.826593 0.014206639 -0.011388066 0.0044520248 0.049555957 -10.826593 0 271200 -10.826593 -10.826593 -0.0064582302 -0.0048470575 -0.0087201084 -0.0058075248 -10.826593 0 271300 -10.826593 -10.826593 0.0019605442 0.010309647 -0.00034686554 -0.004081149 -10.826593 0 271400 -10.826593 -10.826593 0.0014669507 0.0013280482 -5.7440717e-05 0.0031302445 -10.826593 0 271500 -10.826593 -10.826593 6.0550945e-05 -0.00099264407 0.00010184377 0.0010724531 -10.826593 0 271600 -10.826593 -10.826593 -1.0825854e-05 -1.3449518e-05 1.7803127e-06 -2.0808355e-05 -10.826593 0 271685 -10.826593 -10.826593 -2.7142221e-06 -3.2900735e-06 -3.3127631e-06 -1.5398297e-06 -10.826593 0 Loop time of 6.34613 on 1 procs for 985 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8263291714 -10.8265927163 -10.8265927163 Force two-norm initial, final = 0.0656708 1.29302e-08 Force max component initial, final = 0.060252 8.70662e-09 Final line search alpha, max atom move = 1 8.70662e-09 Iterations, force evaluations = 985 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3719 | 5.3719 | 5.3719 | 0.0 | 84.65 Neigh | 0.065908 | 0.065908 | 0.065908 | 0.0 | 1.04 Comm | 0.25529 | 0.25529 | 0.25529 | 0.0 | 4.02 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 0.03 Other | | 0.6507 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 271685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271685 -10.822174 -10.822174 6.3316264 -5.6557366 4.3259443 20.324671 -10.822174 0 271700 -10.822344 -10.822344 -2.2123277 -2.1237585 -2.9782616 -1.534963 -10.822344 0 271800 -10.822371 -10.822371 0.17564068 -0.61598721 0.60291824 0.539991 -10.822371 0 271900 -10.822378 -10.822378 -0.14269332 0.062303628 -0.61317822 0.12279461 -10.822378 0 272000 -10.82238 -10.82238 0.039045756 0.079988233 0.2054823 -0.16833327 -10.82238 0 272100 -10.822381 -10.822381 -0.036696948 -0.096939391 -0.0068461292 -0.0063053245 -10.822381 0 272200 -10.822381 -10.822381 -0.017712877 -0.026741066 -0.024409732 -0.0019878338 -10.822381 0 272300 -10.822381 -10.822381 0.0012135498 0.0022726268 0.0044259074 -0.0030578847 -10.822381 0 272395 -10.822381 -10.822381 -7.5055293e-07 0.00027618456 -0.00025591173 -2.2524487e-05 -10.822381 0 Loop time of 4.59722 on 1 procs for 710 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8221737073 -10.8223809982 -10.8223809982 Force two-norm initial, final = 0.0578093 1.31609e-06 Force max component initial, final = 0.0534218 7.26195e-07 Final line search alpha, max atom move = 1 7.26195e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9554 | 3.9554 | 3.9554 | 0.0 | 86.04 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 0.98 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 3.63 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021872 | 0.021872 | 0.021872 | 0.0 | 0.48 Other | | 0.4075 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 272395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272395 -10.81889 -10.81889 5.1026374 -4.4790078 3.306435 16.480485 -10.81889 0 272400 -10.818979 -10.818979 -7.8346495 -6.8928123 -5.2462326 -11.364904 -10.818979 0 272500 -10.819019 -10.819019 -0.48026631 -0.59437504 -0.1150621 -0.73136179 -10.819019 0 272600 -10.819027 -10.819027 -0.018335554 -0.021725338 -0.014659534 -0.018621788 -10.819027 0 272700 -10.819027 -10.819027 -0.031089399 -0.033155678 -0.034511491 -0.025601026 -10.819027 0 272800 -10.819027 -10.819027 0.016160536 0.033352687 0.013554605 0.0015743163 -10.819027 0 272900 -10.819027 -10.819027 -0.018286207 -0.0059333165 -0.036042007 -0.012883297 -10.819027 0 273000 -10.819027 -10.819027 0.015710643 0.032894441 0.0053356869 0.0089018029 -10.819027 0 273100 -10.819027 -10.819027 -0.0020437011 -0.002226322 -0.0020415874 -0.0018631938 -10.819027 0 273200 -10.819027 -10.819027 -2.3587416e-05 -6.4398372e-05 -8.0112122e-05 7.3748245e-05 -10.819027 0 273300 -10.819027 -10.819027 -6.9031108e-06 -1.6612435e-06 -1.6951565e-05 -2.0965242e-06 -10.819027 0 273366 -10.819027 -10.819027 -8.7075875e-08 -4.7982327e-07 6.7539176e-07 -4.5679611e-07 -10.819027 0 Loop time of 6.22584 on 1 procs for 971 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 = -10.8188897011 -10.8190274608 -10.8190274608 Force two-norm initial, final = 0.0467117 2.58261e-09 Force max component initial, final = 0.0433291 1.776e-09 Final line search alpha, max atom move = 1 1.776e-09 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4224 | 5.4224 | 5.4224 | 0.0 | 87.09 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.38 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 2.48 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.03 Other | | 0.6231 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 273366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273366 -10.81656 -10.81656 3.631112 -3.2195032 2.2868757 11.825964 -10.81656 0 273400 -10.816628 -10.816628 -0.13273021 -0.28533252 1.2846265 -1.3974846 -10.816628 0 273500 -10.816633 -10.816633 -0.24938982 -0.3457834 -0.40248484 9.8777496e-05 -10.816633 0 273600 -10.816634 -10.816634 -0.01787701 0.015653688 -0.022783834 -0.046500883 -10.816634 0 273700 -10.816634 -10.816634 -0.05501291 -0.085725379 0.021378681 -0.10069203 -10.816634 0 273800 -10.816634 -10.816634 0.0077994503 0.0071966227 0.010451941 0.0057497878 -10.816634 0 273900 -10.816634 -10.816634 0.008018573 0.012537879 -0.00058741823 0.012105259 -10.816634 0 274000 -10.816634 -10.816634 -0.00013552717 -0.0025585846 0.0010726645 0.0010793386 -10.816634 0 274100 -10.816634 -10.816634 -0.0001265425 4.313837e-05 -0.00011525622 -0.00030750967 -10.816634 0 274200 -10.816634 -10.816634 -0.00079404225 -0.0010096588 -0.0010459729 -0.00032649511 -10.816634 0 274300 -10.816634 -10.816634 0.0002455281 0.00041969218 0.00052997143 -0.0002130793 -10.816634 0 274400 -10.816634 -10.816634 -2.8101343e-06 -4.6147227e-06 -8.6425641e-06 4.826884e-06 -10.816634 0 274428 -10.816634 -10.816634 -1.4972815e-09 -2.5965224e-06 7.2817918e-07 1.8638514e-06 -10.816634 0 Loop time of 6.78389 on 1 procs for 1062 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8165601082 -10.8166337057 -10.8166337057 Force two-norm initial, final = 0.0335127 1.11527e-08 Force max component initial, final = 0.0310986 6.82945e-09 Final line search alpha, max atom move = 0.5 3.41472e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5668 | 5.5668 | 5.5668 | 0.0 | 82.06 Neigh | 0.035884 | 0.035884 | 0.035884 | 0.0 | 0.53 Comm | 0.27444 | 0.27444 | 0.27444 | 0.0 | 4.05 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Modify | 0.019119 | 0.019119 | 0.019119 | 0.0 | 0.28 Other | | 0.8872 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 274428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274428 -10.815187 -10.815187 1.9741884 -2.1219671 1.2510983 6.793434 -10.815187 0 274500 -10.815213 -10.815213 -0.16652691 -0.10954187 -0.19428552 -0.19575333 -10.815213 0 274600 -10.815213 -10.815213 0.09829069 0.079092489 0.028403712 0.18737587 -10.815213 0 274700 -10.815213 -10.815213 -0.033235478 -0.024278799 0.0067573351 -0.082184971 -10.815213 0 274800 -10.815213 -10.815213 -0.0081096441 -0.0039697644 -0.015946323 -0.0044128455 -10.815213 0 274900 -10.815213 -10.815213 0.0036944726 -0.0020700181 0.0081059123 0.0050475235 -10.815213 0 275000 -10.815213 -10.815213 3.4480715e-05 0.0037053725 0.0074861752 -0.011088106 -10.815213 0 275100 -10.815213 -10.815213 -7.2239193e-06 0.0047162822 -0.0068772386 0.0021392847 -10.815213 0 275200 -10.815213 -10.815213 -0.0030202295 -0.0032146209 -0.003739417 -0.0021066506 -10.815213 0 275300 -10.815213 -10.815213 -0.0011124076 -0.0005490819 -0.0014750758 -0.001313065 -10.815213 0 275400 -10.815213 -10.815213 -0.00010903235 0.000122257 -0.00019421714 -0.0002551369 -10.815213 0 275496 -10.815213 -10.815213 4.3632338e-07 8.0381535e-07 2.5831189e-07 2.4684291e-07 -10.815213 0 Loop time of 6.81505 on 1 procs for 1068 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8151867223 -10.8152134473 -10.8152134473 Force two-norm initial, final = 0.0194679 4.35067e-08 Force max component initial, final = 0.0178674 1.00126e-08 Final line search alpha, max atom move = 0.5 5.0063e-09 Iterations, force evaluations = 1068 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6532 | 5.6532 | 5.6532 | 0.0 | 82.95 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.33 Comm | 0.19005 | 0.19005 | 0.19005 | 0.0 | 2.79 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Modify | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.33 Other | | 0.9261 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 275496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275496 -10.814764 -10.814764 0.44425791 -0.90657013 0.35691186 1.882432 -10.814764 0 275500 -10.814767 -10.814767 -0.69428089 -0.30505505 -0.81619798 -0.96158963 -10.814767 0 275600 -10.814768 -10.814768 0.013674258 0.030610227 0.017301287 -0.0068887392 -10.814768 0 275700 -10.814768 -10.814768 -0.0089677415 -0.014953265 -0.0085810344 -0.0033689255 -10.814768 0 275800 -10.814768 -10.814768 8.3860387e-05 0.00011998848 8.5081692e-05 4.6510991e-05 -10.814768 0 275817 -10.814768 -10.814768 0.00029270946 -0.00020243536 6.7463079e-05 0.0010131007 -10.814768 0 Loop time of 2.04778 on 1 procs for 321 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 = -10.8147640231 -10.8147676387 -10.8147676387 Force two-norm initial, final = 0.00580117 2.72812e-06 Force max component initial, final = 0.00495143 2.66478e-06 Final line search alpha, max atom move = 1 2.66478e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7423 | 1.7423 | 1.7423 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072476 | 0.072476 | 0.072476 | 0.0 | 3.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.03 Other | | 0.2322 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 275817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275817 -10.815306 -10.815306 -1.018682 0.27103461 -0.46771072 -2.85937 -10.815306 0 275900 -10.81531 -10.81531 -0.038116089 0.080031909 -0.18054335 -0.013836822 -10.81531 0 276000 -10.81531 -10.81531 0.016302462 0.076013133 -0.0015716746 -0.025534071 -10.81531 0 276100 -10.81531 -10.81531 -0.022557871 -0.016934176 -0.02264617 -0.028093266 -10.81531 0 276200 -10.81531 -10.81531 0.005524909 0.0051621619 0.0048697312 0.0065428339 -10.81531 0 276269 -10.81531 -10.81531 0.00016232276 9.6109401e-05 0.00013388857 0.00025697032 -10.81531 0 Loop time of 2.85199 on 1 procs for 452 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8153056568 -10.8153098149 -10.8153098149 Force two-norm initial, final = 0.00780134 1.1559e-06 Force max component initial, final = 0.00752128 6.75935e-07 Final line search alpha, max atom move = 1 6.75935e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4127 | 2.4127 | 2.4127 | 0.0 | 84.60 Neigh | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.75 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 4.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.03 Other | | 0.3023 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 276269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276269 -10.816804 -10.816804 -2.3245559 1.5922195 -1.2767598 -7.2891274 -10.816804 0 276300 -10.816829 -10.816829 0.097551053 0.057155684 0.14509621 0.090401267 -10.816829 0 276400 -10.816831 -10.816831 -0.0024956416 -0.0097630377 0.00465759 -0.0023814772 -10.816831 0 276500 -10.816831 -10.816831 0.0015796984 0.0029461074 0.00088832696 0.00090466097 -10.816831 0 276578 -10.816831 -10.816831 0.00072441287 9.4505274e-05 0.001346652 0.00073208135 -10.816831 0 Loop time of 1.98294 on 1 procs for 309 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 = -10.8168038884 -10.8168306266 -10.8168306266 Force two-norm initial, final = 0.0203012 4.04386e-06 Force max component initial, final = 0.0191725 3.54176e-06 Final line search alpha, max atom move = 1 3.54176e-06 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 80.34 Neigh | 0.024307 | 0.024307 | 0.024307 | 0.0 | 1.23 Comm | 0.07237 | 0.07237 | 0.07237 | 0.0 | 3.65 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.02234 | 0.02234 | 0.02234 | 0.0 | 1.13 Other | | 0.2707 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 276578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276578 -10.819246 -10.819246 -3.5650136 2.8967178 -2.1780859 -11.413673 -10.819246 0 276600 -10.819308 -10.819308 0.033110142 0.0055698565 -0.060280781 0.15404135 -10.819308 0 276700 -10.819315 -10.819315 0.10326062 0.2280221 0.1536853 -0.071925546 -10.819315 0 276800 -10.819315 -10.819315 0.0046139801 0.0044180464 0.0083010975 0.0011227966 -10.819315 0 276900 -10.819315 -10.819315 0.0013363756 0.0031981619 -0.0017165833 0.0025275483 -10.819315 0 277000 -10.819315 -10.819315 -1.860225e-05 -1.2261637e-05 -9.3629773e-05 5.0084659e-05 -10.819315 0 277018 -10.819315 -10.819315 -2.3859738e-05 -4.9265954e-05 1.8307204e-05 -4.0620463e-05 -10.819315 0 Loop time of 2.86957 on 1 procs for 440 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 = -10.8192462399 -10.8193147282 -10.8193147282 Force two-norm initial, final = 0.0321409 2.54209e-07 Force max component initial, final = 0.0300182 1.29544e-07 Final line search alpha, max atom move = 1 1.29544e-07 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4001 | 2.4001 | 2.4001 | 0.0 | 83.64 Neigh | 0.068702 | 0.068702 | 0.068702 | 0.0 | 2.39 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 3.98 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.03 Other | | 0.2855 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 277018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277018 -10.8226 -10.8226 -4.6640123 4.2054829 -3.0676491 -15.129871 -10.8226 0 277100 -10.822722 -10.822722 -0.64810155 0.2216784 -0.83595798 -1.3300251 -10.822722 0 277200 -10.822724 -10.822724 -0.003682425 0.036443075 -0.10051989 0.05302954 -10.822724 0 277300 -10.822724 -10.822724 -0.074117611 0.063937146 -0.13974171 -0.14654826 -10.822724 0 277400 -10.822724 -10.822724 0.16735765 0.25551897 0.29251841 -0.045964434 -10.822724 0 277500 -10.822724 -10.822724 -0.010370639 -0.04237934 -0.0089543606 0.020221784 -10.822724 0 277600 -10.822724 -10.822724 0.0001033039 0.0015481079 0.0066779967 -0.0079161929 -10.822724 0 277700 -10.822724 -10.822724 0.00099032866 0.00025160239 -0.00077891632 0.0034982999 -10.822724 0 277723 -10.822724 -10.822724 -1.2318112e-05 6.3729999e-05 -0.00012845069 2.7766351e-05 -10.822724 0 Loop time of 4.54966 on 1 procs for 705 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.82260047 -10.8227244825 -10.8227244825 Force two-norm initial, final = 0.0429544 4.49142e-07 Force max component initial, final = 0.0397855 3.37719e-07 Final line search alpha, max atom move = 0.5 1.6886e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.975 | 3.975 | 3.975 | 0.0 | 87.37 Neigh | 0.0068617 | 0.0068617 | 0.0068617 | 0.0 | 0.15 Comm | 0.18639 | 0.18639 | 0.18639 | 0.0 | 4.10 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.48 Other | | 0.3593 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 277723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277723 -10.826764 -10.826764 -5.6741496 5.234464 -3.9110389 -18.345874 -10.826764 0 277800 -10.826941 -10.826941 0.2904288 0.85175668 0.55524203 -0.53571232 -10.826941 0 277900 -10.826947 -10.826947 -0.24211726 -0.71134379 0.048871827 -0.063879806 -10.826947 0 278000 -10.826949 -10.826949 0.059106388 0.14352607 -0.1473751 0.1811682 -10.826949 0 278100 -10.82695 -10.82695 0.0021711143 0.0049149655 0.013943863 -0.012345486 -10.82695 0 278200 -10.82695 -10.82695 0.035872011 -0.020524877 0.035588361 0.09255255 -10.82695 0 278300 -10.82695 -10.82695 0.034202487 0.017083377 0.029292272 0.056231812 -10.82695 0 278400 -10.82695 -10.82695 0.027010547 0.031794472 0.015869813 0.033367356 -10.82695 0 278500 -10.82695 -10.82695 0.0023643239 0.0052405657 0.0029331926 -0.0010807867 -10.82695 0 278600 -10.82695 -10.82695 0.00081584592 0.00067328666 0.00054519919 0.0012290519 -10.82695 0 278700 -10.82695 -10.82695 0.00028204201 -5.1355602e-05 0.00023350735 0.00066397428 -10.82695 0 278800 -10.82695 -10.82695 0.00030982969 0.00061085936 0.00061412424 -0.00029549454 -10.82695 0 278900 -10.82695 -10.82695 1.9895663e-05 3.3139579e-05 1.313827e-05 1.3409139e-05 -10.82695 0 279000 -10.82695 -10.82695 1.5883796e-07 7.2089723e-08 1.200087e-07 2.8441546e-07 -10.82695 0 279083 -10.82695 -10.82695 -4.8786591e-08 1.3894113e-08 -4.5540383e-08 -1.147135e-07 -10.82695 0 Loop time of 8.74929 on 1 procs for 1360 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.826764102 -10.8269499071 -10.8269499071 Force two-norm initial, final = 0.0522819 3.3069e-10 Force max component initial, final = 0.0482324 3.01602e-10 Final line search alpha, max atom move = 1 3.01602e-10 Iterations, force evaluations = 1360 2715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4209 | 7.4209 | 7.4209 | 0.0 | 84.82 Neigh | 0.064741 | 0.064741 | 0.064741 | 0.0 | 0.74 Comm | 0.30816 | 0.30816 | 0.30816 | 0.0 | 3.52 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.002764 | 0.002764 | 0.002764 | 0.0 | 0.03 Other | | 0.9523 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 279083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279083 -10.831542 -10.831542 -6.4007053 6.0981586 -4.6692121 -20.631062 -10.831542 0 279100 -10.83175 -10.83175 1.9409259 4.2504363 2.8642865 -1.2919451 -10.83175 0 279200 -10.831779 -10.831779 0.096943076 0.58305705 -0.038527455 -0.25370037 -10.831779 0 279300 -10.83178 -10.83178 0.023223365 0.13458799 -0.058813303 -0.0061045874 -10.83178 0 279400 -10.83178 -10.83178 -0.035660263 0.040232827 -0.11204638 -0.035167237 -10.83178 0 279500 -10.83178 -10.83178 -0.0021825793 -0.0048290283 -0.0040388263 0.0023201167 -10.83178 0 279600 -10.83178 -10.83178 -0.0012963475 -0.0023532285 -0.0027171419 0.001181328 -10.83178 0 279646 -10.83178 -10.83178 -0.00010418074 -0.00032898687 -0.00038730255 0.00040374719 -10.83178 0 Loop time of 3.66062 on 1 procs for 563 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 = -10.8315423851 -10.8317804156 -10.8317804156 Force two-norm initial, final = 0.059088 1.87371e-06 Force max component initial, final = 0.054227 1.06128e-06 Final line search alpha, max atom move = 1 1.06128e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1715 | 3.1715 | 3.1715 | 0.0 | 86.64 Neigh | 0.046427 | 0.046427 | 0.046427 | 0.0 | 1.27 Comm | 0.083427 | 0.083427 | 0.083427 | 0.0 | 2.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.03 Other | | 0.358 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279646 -10.836608 -10.836608 -6.7135222 6.6421709 -5.3648307 -21.417907 -10.836608 0 279700 -10.836862 -10.836862 -0.35430973 -0.12678165 -0.086604279 -0.84954326 -10.836862 0 279800 -10.836868 -10.836868 -0.03141968 -0.13525839 -0.030802243 0.071801595 -10.836868 0 279900 -10.836868 -10.836868 -0.00050489416 -0.069243435 -0.037834784 0.10556354 -10.836868 0 280000 -10.836868 -10.836868 -0.0050762221 -0.0047937147 -0.0052280419 -0.0052069099 -10.836868 0 280100 -10.836868 -10.836868 0.012558568 0.0089200505 -0.035690025 0.064445678 -10.836868 0 280200 -10.836868 -10.836868 0.0014143599 -0.0028369965 -5.836253e-05 0.0071384387 -10.836868 0 280300 -10.836868 -10.836868 -0.00036240122 -0.0007398106 -0.00025491392 -9.2479129e-05 -10.836868 0 280400 -10.836868 -10.836868 -6.2674241e-06 0.00012076989 -0.00012342234 -1.6149823e-05 -10.836868 0 280500 -10.836868 -10.836868 -9.7380739e-05 -0.00010486466 -8.0528945e-05 -0.00010674861 -10.836868 0 280600 -10.836868 -10.836868 -7.7719636e-06 1.7633138e-05 -1.1094076e-05 -2.9854953e-05 -10.836868 0 280638 -10.836868 -10.836868 8.291635e-05 5.8571776e-05 0.00011145913 7.8718141e-05 -10.836868 0 Loop time of 6.39097 on 1 procs for 992 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 = -10.8366083328 -10.8368683202 -10.8368683202 Force two-norm initial, final = 0.0618702 3.95493e-07 Force max component initial, final = 0.0562798 2.92831e-07 Final line search alpha, max atom move = 1 2.92831e-07 Iterations, force evaluations = 992 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3161 | 5.3161 | 5.3161 | 0.0 | 83.18 Neigh | 0.070097 | 0.070097 | 0.070097 | 0.0 | 1.10 Comm | 0.33045 | 0.33045 | 0.33045 | 0.0 | 5.17 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.039057 | 0.039057 | 0.039057 | 0.0 | 0.61 Other | | 0.635 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 280638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280638 -10.841451 -10.841451 -6.5626319 6.5257951 -5.9687911 -20.2449 -10.841451 0 280700 -10.841675 -10.841675 -0.19766643 -0.43219202 -0.89577874 0.73497146 -10.841675 0 280800 -10.841682 -10.841682 0.25865106 -0.5245004 0.76889964 0.53155393 -10.841682 0 280900 -10.841685 -10.841685 -0.0018192742 0.14334646 0.050031707 -0.19883599 -10.841685 0 281000 -10.841685 -10.841685 -0.0069222789 -0.014001409 -0.0077866694 0.001021242 -10.841685 0 281100 -10.841685 -10.841685 -0.0052433421 -0.0083985537 -0.0067978163 -0.00053365615 -10.841685 0 281200 -10.841685 -10.841685 0.0020487296 -0.00049891409 -0.00065093582 0.0072960388 -10.841685 0 281300 -10.841685 -10.841685 0.0029999524 0.004001107 0.0038916432 0.001107107 -10.841685 0 281400 -10.841685 -10.841685 -0.00033570305 -0.00034033466 -0.0007083431 4.1568613e-05 -10.841685 0 281500 -10.841685 -10.841685 -0.00070933 -0.00020723319 -0.0011819881 -0.0007387687 -10.841685 0 281528 -10.841685 -10.841685 -0.00026551235 -1.3234586e-05 -0.00085938322 7.6080757e-05 -10.841685 0 Loop time of 5.72832 on 1 procs for 890 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 = -10.841450875 -10.8416850995 -10.8416850995 Force two-norm initial, final = 0.0592492 2.52422e-06 Force max component initial, final = 0.0531828 2.25728e-06 Final line search alpha, max atom move = 1 2.25728e-06 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9887 | 4.9887 | 4.9887 | 0.0 | 87.09 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 0.51 Comm | 0.13573 | 0.13573 | 0.13573 | 0.0 | 2.37 Output | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.38 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.03 Other | | 0.551 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281528 -10.845372 -10.845372 -5.3589767 6.4483268 -6.1704188 -16.354838 -10.845372 0 281600 -10.845517 -10.845517 -0.14603732 -0.21213402 -0.2090933 -0.016884654 -10.845517 0 281700 -10.84552 -10.84552 -0.16185019 0.074046377 -0.46618962 -0.093407316 -10.84552 0 281800 -10.845522 -10.845522 -0.2741056 -0.013306044 -0.4425268 -0.36648396 -10.845522 0 281900 -10.845525 -10.845525 -0.46960164 -0.30592196 -0.78234061 -0.32054237 -10.845525 0 282000 -10.845526 -10.845526 -0.010907185 -0.00093388628 -0.048939106 0.017151437 -10.845526 0 282100 -10.845526 -10.845526 -0.012406981 -0.0031981133 0.013543575 -0.047566403 -10.845526 0 282200 -10.845526 -10.845526 -0.011581923 -0.028872866 -0.013586478 0.0077135741 -10.845526 0 282300 -10.845526 -10.845526 -0.00071345162 0.00045374611 -0.0016159404 -0.00097816056 -10.845526 0 282400 -10.845526 -10.845526 6.7017571e-05 0.00017389226 4.3141864e-05 -1.5981406e-05 -10.845526 0 282500 -10.845526 -10.845526 7.8107308e-06 8.1359721e-06 9.5476891e-06 5.7485312e-06 -10.845526 0 282585 -10.845526 -10.845526 -2.1815786e-09 -2.6068897e-09 -1.0092903e-09 -2.928556e-09 -10.845526 0 Loop time of 6.78903 on 1 procs for 1057 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453720994 -10.8455255558 -10.8455255558 Force two-norm initial, final = 0.0498755 3.61216e-10 Force max component initial, final = 0.0429526 6.5443e-11 Final line search alpha, max atom move = 0.5 3.27215e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7807 | 5.7807 | 5.7807 | 0.0 | 85.15 Neigh | 0.065077 | 0.065077 | 0.065077 | 0.0 | 0.96 Comm | 0.21978 | 0.21978 | 0.21978 | 0.0 | 3.24 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.043813 | 0.043813 | 0.043813 | 0.0 | 0.65 Other | | 0.6793 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 282585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282585 -10.847553 -10.847553 -2.9926341 6.0595672 -5.8502271 -9.1872424 -10.847553 0 282600 -10.847597 -10.847597 0.0047465644 -0.14655997 -0.26989924 0.43069889 -10.847597 0 282700 -10.847605 -10.847605 0.015770833 0.017030539 0.020482028 0.0097999311 -10.847605 0 282800 -10.847605 -10.847605 0.0071476134 0.014044575 0.0038864575 0.0035118077 -10.847605 0 282900 -10.847605 -10.847605 0.0015222163 0.0017592968 0.0011583033 0.0016490487 -10.847605 0 283000 -10.847605 -10.847605 -6.3352843e-06 -2.8717292e-06 2.386543e-05 -3.9999554e-05 -10.847605 0 283020 -10.847605 -10.847605 -2.6665034e-06 2.9774962e-06 3.1105895e-05 -4.2082901e-05 -10.847605 0 Loop time of 2.76163 on 1 procs for 435 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8475530722 -10.8476048165 -10.8476048165 Force two-norm initial, final = 0.0331914 4.97878e-07 Force max component initial, final = 0.0241235 1.10504e-07 Final line search alpha, max atom move = 0.5 5.52521e-08 Iterations, force evaluations = 435 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4162 | 2.4162 | 2.4162 | 0.0 | 87.49 Neigh | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.08 Comm | 0.053423 | 0.053423 | 0.053423 | 0.0 | 1.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.80 Other | | 0.2677 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 283020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283020 -10.847266 -10.847266 0.37801883 5.1032662 -4.9896445 1.0204348 -10.847266 0 283100 -10.847274 -10.847274 0.030084096 0.031659408 0.061425894 -0.0028330139 -10.847274 0 283200 -10.847274 -10.847274 0.0015215645 0.0010932745 0.0011448112 0.0023266078 -10.847274 0 283300 -10.847274 -10.847274 0.00013320015 0.00020481064 1.9719508e-05 0.0001750703 -10.847274 0 283385 -10.847274 -10.847274 -7.349691e-07 2.2498832e-05 -3.6491115e-06 -2.1054627e-05 -10.847274 0 Loop time of 2.31001 on 1 procs for 365 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8472660557 -10.8472739363 -10.8472739363 Force two-norm initial, final = 0.0190411 1.40374e-07 Force max component initial, final = 0.0133985 5.90636e-08 Final line search alpha, max atom move = 0.5 2.95318e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9655 | 1.9655 | 1.9655 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 4.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.03 Other | | 0.2325 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283385 -10.844205 -10.844205 4.2307101 3.5675918 -3.7173794 12.841918 -10.844205 0 283400 -10.844285 -10.844285 -0.22576702 -0.34242876 0.1534134 -0.48828571 -10.844285 0 283500 -10.844298 -10.844298 0.0029872848 0.037987125 -0.051652782 0.022627512 -10.844298 0 283600 -10.844299 -10.844299 -0.0032125951 -0.0088917155 -0.006076264 0.0053301943 -10.844299 0 283700 -10.844299 -10.844299 -0.0019094653 -0.0026174079 -0.0031102059 -7.8209031e-07 -10.844299 0 283800 -10.844299 -10.844299 -0.00013948396 0.0024918861 -0.0060527175 0.0031423795 -10.844299 0 283900 -10.844299 -10.844299 -2.5929126e-05 -0.00027810488 0.00014905619 5.1261317e-05 -10.844299 0 283904 -10.844299 -10.844299 -0.00058436287 -0.0017088769 -5.9213082e-05 1.5001406e-05 -10.844299 0 Loop time of 3.3637 on 1 procs for 519 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 = -10.8442048968 -10.8442986353 -10.8442986353 Force two-norm initial, final = 0.0372062 4.5108e-06 Force max component initial, final = 0.0337165 4.4872e-06 Final line search alpha, max atom move = 1 4.4872e-06 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0378 | 3.0378 | 3.0378 | 0.0 | 90.31 Neigh | 0.0032325 | 0.0032325 | 0.0032325 | 0.0 | 0.10 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 5.77 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.03 Other | | 0.1268 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283904 -10.838689 -10.838689 7.8069745 1.6495517 -2.2845981 24.05597 -10.838689 0 284000 -10.838984 -10.838984 -0.79213257 -0.33729749 -1.2427028 -0.79639739 -10.838984 0 284100 -10.838986 -10.838986 0.15624272 0.22545043 0.094226995 0.14905072 -10.838986 0 284200 -10.838986 -10.838986 -0.055875377 -0.063275881 -0.065546348 -0.038803902 -10.838986 0 284300 -10.838986 -10.838986 0.019023394 0.034489883 -0.017651604 0.040231904 -10.838986 0 284400 -10.838986 -10.838986 0.00050706945 -0.0065192276 0.0046818848 0.0033585511 -10.838986 0 284500 -10.838986 -10.838986 -0.0033153317 0.0016116341 -0.0093118414 -0.0022457879 -10.838986 0 284541 -10.838986 -10.838986 -0.00041218992 -0.00052032416 -0.00032792609 -0.00038831951 -10.838986 0 Loop time of 4.10557 on 1 procs for 637 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 = -10.8386890001 -10.8389858801 -10.8389858801 Force two-norm initial, final = 0.0652242 2.00664e-06 Force max component initial, final = 0.0631684 1.36677e-06 Final line search alpha, max atom move = 1 1.36677e-06 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4109 | 3.4109 | 3.4109 | 0.0 | 83.08 Neigh | 0.067205 | 0.067205 | 0.067205 | 0.0 | 1.64 Comm | 0.20388 | 0.20388 | 0.20388 | 0.0 | 4.97 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.03 Other | | 0.4221 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 284541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284541 -10.831519 -10.831519 10.466922 -0.29327083 -0.98432907 32.678366 -10.831519 0 284600 -10.832034 -10.832034 -0.32950772 -0.08700052 -0.39572241 -0.50580023 -10.832034 0 284700 -10.832042 -10.832042 -0.0055034723 -0.0073059304 -0.0060515727 -0.0031529138 -10.832042 0 284800 -10.832042 -10.832042 0.0024001412 0.0047618333 0.0039867777 -0.0015481875 -10.832042 0 284823 -10.832042 -10.832042 -0.00043362088 -0.00097949884 0.00058475212 -0.00090611591 -10.832042 0 Loop time of 1.88667 on 1 procs for 282 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 = -10.8315188651 -10.8320416449 -10.8320416449 Force two-norm initial, final = 0.0880217 3.85196e-06 Force max component initial, final = 0.0858335 2.57405e-06 Final line search alpha, max atom move = 1 2.57405e-06 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 82.31 Neigh | 0.027167 | 0.027167 | 0.027167 | 0.0 | 1.44 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 1.43 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.020997 | 0.020997 | 0.020997 | 0.0 | 1.11 Other | | 0.2584 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284823 -10.823613 -10.823613 11.953952 -1.9438398 -0.066233164 37.871929 -10.823613 0 284900 -10.824282 -10.824282 -0.14068677 -0.69897486 -1.0714186 1.3483332 -10.824282 0 285000 -10.824291 -10.824291 -0.16663603 -0.15227729 -0.11749624 -0.23013457 -10.824291 0 285100 -10.824291 -10.824291 0.043399028 0.16374318 0.16762093 -0.20116702 -10.824291 0 285200 -10.824292 -10.824292 -0.18304809 -0.19455593 -0.22916588 -0.12542245 -10.824292 0 285300 -10.824292 -10.824292 -0.037642497 -0.0375841 -0.024251816 -0.051091575 -10.824292 0 285400 -10.824292 -10.824292 -0.024908095 -0.0050633476 -0.012543428 -0.057117509 -10.824292 0 285500 -10.824292 -10.824292 -0.0055553302 0.0068428963 0.0032662172 -0.026775104 -10.824292 0 285600 -10.824292 -10.824292 0.0061038093 0.0048686796 0.0055632592 0.007879489 -10.824292 0 285700 -10.824292 -10.824292 0.00050955258 0.004576515 -0.0040308573 0.00098300002 -10.824292 0 285800 -10.824292 -10.824292 -0.00012276287 -0.0001331743 -7.9473914e-05 -0.00015564039 -10.824292 0 285880 -10.824292 -10.824292 -3.9723702e-09 -1.1994913e-07 1.2192624e-07 -1.3894217e-08 -10.824292 0 Loop time of 6.85002 on 1 procs for 1057 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8236134322 -10.8242918616 -10.8242918616 Force two-norm initial, final = 0.102038 1.7455e-08 Force max component initial, final = 0.0995127 5.55858e-09 Final line search alpha, max atom move = 0.5 2.77929e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8275 | 5.8275 | 5.8275 | 0.0 | 85.07 Neigh | 0.096679 | 0.096679 | 0.096679 | 0.0 | 1.41 Comm | 0.24742 | 0.24742 | 0.24742 | 0.0 | 3.61 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.03 Other | | 0.676 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 285880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285880 -10.815738 -10.815738 12.449393 -2.9327885 0.53906028 39.741908 -10.815738 0 285900 -10.816375 -10.816375 0.49702657 3.7027246 -1.8792803 -0.33236465 -10.816375 0 286000 -10.816465 -10.816465 -0.76165748 -0.47584756 -1.4598951 -0.34922978 -10.816465 0 286100 -10.816466 -10.816466 -0.16129693 -0.075936314 -0.09297881 -0.31497567 -10.816466 0 286200 -10.816466 -10.816466 0.0093771339 0.028287073 0.11125747 -0.11141314 -10.816466 0 286300 -10.816467 -10.816467 0.058656531 0.075124685 0.05543114 0.04541377 -10.816467 0 286400 -10.816467 -10.816467 -0.09419634 -0.15641829 -0.057402068 -0.068768665 -10.816467 0 286500 -10.816467 -10.816467 0.011079278 -0.0059321361 0.030712899 0.0084570719 -10.816467 0 286600 -10.816467 -10.816467 0.0029177766 0.014460446 -0.0050866078 -0.00062050824 -10.816467 0 286700 -10.816467 -10.816467 0.0013357406 0.00033016514 0.0027534048 0.000923652 -10.816467 0 286707 -10.816467 -10.816467 3.2215359e-05 4.6992341e-05 0.00060797656 -0.00055832283 -10.816467 0 Loop time of 5.37569 on 1 procs for 827 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 = -10.8157379546 -10.8164666356 -10.8164666356 Force two-norm initial, final = 0.107172 2.35684e-06 Force max component initial, final = 0.104473 1.59893e-06 Final line search alpha, max atom move = 1 1.59893e-06 Iterations, force evaluations = 827 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5773 | 4.5773 | 4.5773 | 0.0 | 85.15 Neigh | 0.098246 | 0.098246 | 0.098246 | 0.0 | 1.83 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 2.03 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.38 Modify | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.04 Other | | 0.5679 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 286707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286707 -10.808418 -10.808418 12.107363 -3.3025219 0.90365901 38.720952 -10.808418 0 286800 -10.809099 -10.809099 0.69232262 -0.21238525 0.76188994 1.5274632 -10.809099 0 286900 -10.8091 -10.8091 0.024313472 0.030988214 0.011311507 0.030640694 -10.8091 0 287000 -10.8091 -10.8091 0.0040018406 0.0028843664 0.0059329663 0.003188189 -10.8091 0 287100 -10.8091 -10.8091 0.00011264163 0.0053780964 -0.0045194618 -0.00052070971 -10.8091 0 287200 -10.8091 -10.8091 2.2961412e-07 3.5470093e-05 -1.0317199e-05 -2.4464052e-05 -10.8091 0 287300 -10.8091 -10.8091 4.0826403e-07 -3.5461615e-07 2.2859864e-06 -7.0657813e-07 -10.8091 0 287400 -10.8091 -10.8091 1.9448838e-08 2.7148754e-08 2.9803113e-08 1.394646e-09 -10.8091 0 287500 -10.8091 -10.8091 -3.7003761e-09 -5.7141805e-09 3.0576922e-09 -8.4446402e-09 -10.8091 0 287540 -10.8091 -10.8091 -2.1626833e-10 -3.9218948e-10 -1.2236303e-10 -1.3425249e-10 -10.8091 0 Loop time of 5.40049 on 1 procs for 833 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 = -10.8084176518 -10.8091003151 -10.8091003151 Force two-norm initial, final = 0.104488 1.15364e-12 Force max component initial, final = 0.10184 1.03214e-12 Final line search alpha, max atom move = 1 1.03214e-12 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.54 | 4.54 | 4.54 | 0.0 | 84.07 Neigh | 0.15508 | 0.15508 | 0.15508 | 0.0 | 2.87 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 2.02 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.38 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.03 Other | | 0.5738 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287540 -10.801942 -10.801942 11.001678 -3.523657 1.0251338 35.503556 -10.801942 0 287600 -10.802499 -10.802499 0.27581859 -0.45711842 -0.11164322 1.3962174 -10.802499 0 287700 -10.802515 -10.802515 -0.029459943 -0.0025949059 -0.10985475 0.024069829 -10.802515 0 287800 -10.802516 -10.802516 -0.02841942 0.096282445 -0.064986216 -0.11655449 -10.802516 0 287900 -10.802516 -10.802516 -1.6854451e-05 -1.7126485e-05 1.5700947e-05 -4.9137816e-05 -10.802516 0 287974 -10.802516 -10.802516 4.700597e-05 7.7158163e-05 7.4950476e-05 -1.1090729e-05 -10.802516 0 Loop time of 2.89493 on 1 procs for 434 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 = -10.8019420888 -10.8025157098 -10.8025157098 Force two-norm initial, final = 0.0959223 3.07218e-07 Force max component initial, final = 0.0934253 2.03153e-07 Final line search alpha, max atom move = 1 2.03153e-07 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 83.69 Neigh | 0.091447 | 0.091447 | 0.091447 | 0.0 | 3.16 Comm | 0.078585 | 0.078585 | 0.078585 | 0.0 | 2.71 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.03 Other | | 0.3013 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 287974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287974 -10.796445 -10.796445 9.5106754 -3.503534 0.96068514 31.074875 -10.796445 0 288000 -10.796843 -10.796843 -1.2158764 -5.9245288 -2.8687809 5.1456804 -10.796843 0 288100 -10.796886 -10.796886 -0.14403415 -0.40641857 0.15897177 -0.18465563 -10.796886 0 288200 -10.796886 -10.796886 -0.046515144 0.042191113 -0.10535789 -0.076378651 -10.796886 0 288300 -10.796886 -10.796886 -0.026279503 -0.025558204 -0.038304283 -0.014976022 -10.796886 0 288400 -10.796887 -10.796887 -0.0028114932 -0.00039485739 0.0021810946 -0.010220717 -10.796887 0 288500 -10.796887 -10.796887 -8.9737616e-05 -0.00072486575 0.00039419087 6.1462034e-05 -10.796887 0 288600 -10.796887 -10.796887 9.4965977e-05 0.00013007397 0.00015713902 -2.315065e-06 -10.796887 0 288674 -10.796887 -10.796887 0.00023767918 -4.3999505e-06 0.00058762038 0.0001298171 -10.796887 0 Loop time of 4.57594 on 1 procs for 700 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7964446681 -10.7968865743 -10.7968865743 Force two-norm initial, final = 0.0840675 1.59907e-06 Force max component initial, final = 0.081811 1.54762e-06 Final line search alpha, max atom move = 1 1.54762e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8036 | 3.8036 | 3.8036 | 0.0 | 83.12 Neigh | 0.096955 | 0.096955 | 0.096955 | 0.0 | 2.12 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 2.32 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.017655 | 0.017655 | 0.017655 | 0.0 | 0.39 Other | | 0.5511 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288674 -10.791958 -10.791958 7.7356266 -3.3220268 0.76315663 25.76575 -10.791958 0 288700 -10.792216 -10.792216 0.71077254 -0.89259772 1.6541813 1.3707341 -10.792216 0 288800 -10.792258 -10.792258 -0.68120397 -0.68483788 -1.289103 -0.06967104 -10.792258 0 288900 -10.792266 -10.792266 -0.0093844841 0.072961082 -0.10770996 0.0065954293 -10.792266 0 289000 -10.792267 -10.792267 -0.0084292875 0.032444688 0.036856713 -0.094589263 -10.792267 0 289100 -10.792267 -10.792267 0.0056832231 0.003152735 0.0082947456 0.0056021885 -10.792267 0 289200 -10.792267 -10.792267 0.0031936909 0.0089587969 -0.0007910572 0.0014133329 -10.792267 0 289300 -10.792267 -10.792267 0.00052577295 -0.0010711302 0.0015131232 0.0011353259 -10.792267 0 289349 -10.792267 -10.792267 0.00039479211 -0.000164553 0.00085026142 0.0004986679 -10.792267 0 Loop time of 4.42722 on 1 procs for 675 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 = -10.7919584169 -10.7922674419 -10.7922674419 Force two-norm initial, final = 0.0698483 2.73198e-06 Force max component initial, final = 0.0678633 2.24019e-06 Final line search alpha, max atom move = 1 2.24019e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.664 | 3.664 | 3.664 | 0.0 | 82.76 Neigh | 0.032313 | 0.032313 | 0.032313 | 0.0 | 0.73 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 2.81 Output | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.03 Modify | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.40 Other | | 0.5877 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 289349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289349 -10.788428 -10.788428 5.8223144 -3.0516921 0.46795225 20.050683 -10.788428 0 289400 -10.788616 -10.788616 -0.19331648 -0.15927643 -0.23047925 -0.19019377 -10.788616 0 289500 -10.788621 -10.788621 -0.0037995336 -0.01885733 0.0014273431 0.0060313861 -10.788621 0 289600 -10.788621 -10.788621 0.043006417 0.06030084 0.032360391 0.03635802 -10.788621 0 289700 -10.788621 -10.788621 0.0011753961 0.0040316192 0.001296259 -0.0018016898 -10.788621 0 289784 -10.788621 -10.788621 0.00056370672 0.00024178518 0.00044186312 0.0010074719 -10.788621 0 Loop time of 2.82837 on 1 procs for 435 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 = -10.7884277737 -10.788620966 -10.788620966 Force two-norm initial, final = 0.0545521 3.82567e-06 Force max component initial, final = 0.0528301 2.65449e-06 Final line search alpha, max atom move = 1 2.65449e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4121 | 2.4121 | 2.4121 | 0.0 | 85.28 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 0.92 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 1.29 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.3526 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 289784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289784 -10.78579 -10.78579 4.1685634 -2.3468805 0.24864999 14.603921 -10.78579 0 289800 -10.785879 -10.785879 -0.045903969 -0.23819359 -0.29384399 0.39432568 -10.785879 0 289900 -10.785893 -10.785893 0.14064107 0.12266089 0.26280055 0.036461758 -10.785893 0 290000 -10.785895 -10.785895 0.13482004 0.11957663 0.026826685 0.2580568 -10.785895 0 290100 -10.785896 -10.785896 0.15617017 0.14379473 0.015221119 0.30949465 -10.785896 0 290200 -10.785897 -10.785897 -0.019815493 -0.045200718 0.026991882 -0.041237643 -10.785897 0 290300 -10.785897 -10.785897 0.0031091207 0.0051555733 -0.0015784561 0.0057502449 -10.785897 0 290400 -10.785897 -10.785897 -0.00091538113 -0.0014484083 0.00023558725 -0.0015333223 -10.785897 0 290500 -10.785897 -10.785897 -0.00040611406 0.00029376877 -0.00089849929 -0.00061361167 -10.785897 0 290585 -10.785897 -10.785897 -5.1465027e-06 1.5280226e-05 -5.7535251e-05 2.6815517e-05 -10.785897 0 Loop time of 5.13223 on 1 procs for 801 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 = -10.7857899932 -10.7858966918 -10.7858966918 Force two-norm initial, final = 0.0398127 1.89649e-07 Force max component initial, final = 0.0384899 1.51668e-07 Final line search alpha, max atom move = 1 1.51668e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3877 | 4.3877 | 4.3877 | 0.0 | 85.49 Neigh | 0.031841 | 0.031841 | 0.031841 | 0.0 | 0.62 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 4.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.43 Other | | 0.4557 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 290585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290585 -10.784023 -10.784023 2.7893885 -1.304417 0.17981601 9.4927665 -10.784023 0 290600 -10.784064 -10.784064 -0.32590591 -1.2668881 0.20847439 0.080696009 -10.784064 0 290700 -10.78407 -10.78407 0.16302783 0.14400602 -0.14639328 0.49147074 -10.78407 0 290800 -10.78407 -10.78407 0.010939819 -0.0010024405 0.1008537 -0.067031799 -10.78407 0 290900 -10.78407 -10.78407 -0.020955233 -0.010051962 -0.015256383 -0.037557354 -10.78407 0 291000 -10.78407 -10.78407 -0.02683752 -0.02485208 -0.017864084 -0.037796395 -10.78407 0 291100 -10.78407 -10.78407 0.0047176228 0.0082360028 0.0099911384 -0.0040742728 -10.78407 0 291200 -10.78407 -10.78407 0.0032801133 0.0016019793 -0.0012658496 0.0095042102 -10.78407 0 291300 -10.78407 -10.78407 0.00022563062 -0.00022328484 0.00026367796 0.00063649874 -10.78407 0 291400 -10.78407 -10.78407 6.7565834e-05 -0.00029254976 -0.00023635488 0.00073160214 -10.78407 0 291500 -10.78407 -10.78407 -1.27231e-05 -1.1133426e-05 -1.4984721e-05 -1.2051153e-05 -10.78407 0 291537 -10.78407 -10.78407 -1.1247355e-05 -1.1662551e-05 -1.6025431e-05 -6.0540832e-06 -10.78407 0 Loop time of 6.02407 on 1 procs for 952 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 = -10.784022702 -10.7840704098 -10.7840704098 Force two-norm initial, final = 0.0258301 5.6926e-08 Force max component initial, final = 0.0250244 4.22509e-08 Final line search alpha, max atom move = 1 4.22509e-08 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.176 | 5.176 | 5.176 | 0.0 | 85.92 Neigh | 0.023708 | 0.023708 | 0.023708 | 0.0 | 0.39 Comm | 0.2339 | 0.2339 | 0.2339 | 0.0 | 3.88 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.64 Other | | 0.5516 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 291537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291537 -10.783128 -10.783128 1.3176384 -0.60735118 0.076657009 4.4836093 -10.783128 0 291600 -10.78314 -10.78314 0.093142193 0.089898837 0.084056525 0.10547122 -10.78314 0 291700 -10.78314 -10.78314 -0.040306347 0.035858295 -0.07559477 -0.081182566 -10.78314 0 291800 -10.78314 -10.78314 -0.017211151 -0.025503935 -0.072169521 0.046040002 -10.78314 0 291900 -10.78314 -10.78314 -0.014039588 -0.038185122 0.0053965919 -0.0093302344 -10.78314 0 292000 -10.78314 -10.78314 -0.00061552475 -0.0079684548 0.0038120699 0.0023098106 -10.78314 0 292100 -10.78314 -10.78314 0.00036671051 -0.00053227813 0.00070830615 0.0009241035 -10.78314 0 292200 -10.78314 -10.78314 0.00092471235 0.0012141004 -0.00030335814 0.0018633948 -10.78314 0 292300 -10.78314 -10.78314 -6.3155678e-06 1.8738712e-05 1.5495486e-05 -5.3180901e-05 -10.78314 0 292400 -10.78314 -10.78314 8.4402462e-07 7.5519776e-06 6.6949559e-06 -1.171486e-05 -10.78314 0 292443 -10.78314 -10.78314 -1.7036606e-05 -1.2072221e-05 -1.1518808e-05 -2.7518789e-05 -10.78314 0 Loop time of 5.48215 on 1 procs for 906 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 = -10.7831279919 -10.7831404158 -10.7831404158 Force two-norm initial, final = 0.0122488 8.6561e-08 Force max component initial, final = 0.0118212 7.25544e-08 Final line search alpha, max atom move = 1 7.25544e-08 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8748 | 4.8748 | 4.8748 | 0.0 | 88.92 Neigh | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.04 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 3.04 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.03 Other | | 0.4365 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 292443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292443 -10.783121 -10.783121 -0.22704643 -0.23306326 -0.022649509 -0.42542653 -10.783121 0 292500 -10.783122 -10.783122 -0.041031409 -0.032147517 -0.069146143 -0.021800567 -10.783122 0 292600 -10.783122 -10.783122 -0.030991731 -0.044984917 -0.053483348 0.0054930739 -10.783122 0 292700 -10.783122 -10.783122 -0.005011103 0.011345093 -0.035825532 0.0094471298 -10.783122 0 292800 -10.783122 -10.783122 -0.0014423221 -0.0019394221 -0.00048000754 -0.0019075366 -10.783122 0 292900 -10.783122 -10.783122 -0.00089139656 -0.0010886672 0.00039609996 -0.0019816225 -10.783122 0 292964 -10.783122 -10.783122 -1.0693618e-05 2.6059244e-05 -2.6519519e-05 -3.162058e-05 -10.783122 0 Loop time of 3.1154 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7831209679 -10.7831219343 -10.7831219343 Force two-norm initial, final = 0.0014799 1.6388e-07 Force max component initial, final = 0.00112173 8.33745e-08 Final line search alpha, max atom move = 1 8.33745e-08 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6072 | 2.6072 | 2.6072 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059089 | 0.059089 | 0.059089 | 0.0 | 1.90 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.69 Other | | 0.4275 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292964 -10.784001 -10.784001 -1.6975063 0.11030696 -0.097038184 -5.1057876 -10.784001 0 293000 -10.784012 -10.784012 -0.55691086 -0.22254729 -0.5875796 -0.86060569 -10.784012 0 293100 -10.784013 -10.784013 -0.040906703 -0.070740561 -0.13737366 0.08539411 -10.784013 0 293200 -10.784013 -10.784013 -0.055459366 -0.056075047 -0.12796343 0.017660382 -10.784013 0 293300 -10.784013 -10.784013 -0.0015370974 0.0302963 -0.012705129 -0.022202463 -10.784013 0 293400 -10.784013 -10.784013 0.0023782818 0.0029038214 0.0069068672 -0.0026758431 -10.784013 0 293500 -10.784013 -10.784013 0.00027227046 0.00050595112 0.0020808141 -0.0017699538 -10.784013 0 293600 -10.784013 -10.784013 0.00020474755 0.001006486 0.0019750336 -0.002367277 -10.784013 0 293700 -10.784013 -10.784013 -0.00083563884 -0.00086377936 -0.00100265 -0.00064048714 -10.784013 0 293800 -10.784013 -10.784013 -3.3833021e-05 3.4066077e-05 3.9439688e-05 -0.00017500483 -10.784013 0 293831 -10.784013 -10.784013 4.0555958e-07 3.1327326e-06 9.2286665e-06 -1.114472e-05 -10.784013 0 Loop time of 5.16382 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7840005275 -10.7840133799 -10.7840133799 Force two-norm initial, final = 0.0137199 3.90903e-08 Force max component initial, final = 0.0134624 2.93851e-08 Final line search alpha, max atom move = 1 2.93851e-08 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5274 | 4.5274 | 4.5274 | 0.0 | 87.68 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Comm | 0.21002 | 0.21002 | 0.21002 | 0.0 | 4.07 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.018045 | 0.018045 | 0.018045 | 0.0 | 0.35 Other | | 0.407 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293831 -10.785747 -10.785747 -2.9404078 0.79893166 -0.1539468 -9.4662081 -10.785747 0 293900 -10.785792 -10.785792 -0.12657006 0.060765762 -0.28095641 -0.15951952 -10.785792 0 294000 -10.785793 -10.785793 -0.11924893 0.0080348743 -0.16846116 -0.19732052 -10.785793 0 294100 -10.785793 -10.785793 -0.069856222 0.025990855 -0.12866476 -0.10689476 -10.785793 0 294200 -10.785793 -10.785793 0.027492425 0.027307664 0.025130517 0.030039095 -10.785793 0 294300 -10.785793 -10.785793 -0.0017052027 -0.00093411814 -0.0049803354 0.00079884537 -10.785793 0 294400 -10.785793 -10.785793 -0.00024456537 -0.00019461186 -0.00027980758 -0.00025927666 -10.785793 0 294429 -10.785793 -10.785793 4.2617912e-05 -1.1612932e-05 5.3707836e-05 8.5758832e-05 -10.785793 0 Loop time of 3.57115 on 1 procs for 598 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 = -10.7857471163 -10.7857928009 -10.7857928009 Force two-norm initial, final = 0.0255454 2.75556e-07 Force max component initial, final = 0.0249574 2.261e-07 Final line search alpha, max atom move = 1 2.261e-07 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1061 | 3.1061 | 3.1061 | 0.0 | 86.98 Neigh | 0.0032189 | 0.0032189 | 0.0032189 | 0.0 | 0.09 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 4.02 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.03 Other | | 0.317 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 294429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294429 -10.788355 -10.788355 -3.9461438 1.8984124 -0.16033986 -13.576504 -10.788355 0 294500 -10.788451 -10.788451 0.027030465 0.26001851 0.06972536 -0.24865248 -10.788451 0 294600 -10.788452 -10.788452 -0.057555157 -0.044321471 -0.12059661 -0.0077473941 -10.788452 0 294700 -10.788452 -10.788452 0.00033865557 0.00047526106 0.00062724182 -8.6536173e-05 -10.788452 0 294789 -10.788452 -10.788452 3.2478824e-07 -3.618617e-05 9.4490735e-06 2.7711462e-05 -10.788452 0 Loop time of 2.17198 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.788355073 -10.7884521778 -10.7884521778 Force two-norm initial, final = 0.036875 2.08347e-07 Force max component initial, final = 0.0357888 9.53674e-08 Final line search alpha, max atom move = 0.5 4.76837e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8335 | 1.8335 | 1.8335 | 0.0 | 84.42 Neigh | 0.0085421 | 0.0085421 | 0.0085421 | 0.0 | 0.39 Comm | 0.074603 | 0.074603 | 0.074603 | 0.0 | 3.43 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.2545 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 294789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294789 -10.79184 -10.79184 -5.1313463 2.7251989 -0.31823894 -17.800999 -10.79184 0 294800 -10.791974 -10.791974 0.035657852 -0.18408903 0.3049629 -0.013900321 -10.791974 0 294900 -10.79201 -10.79201 0.40363893 0.38249413 0.094615673 0.73380699 -10.79201 0 295000 -10.79201 -10.79201 -0.054294028 0.01559585 0.0032903282 -0.18176826 -10.79201 0 295100 -10.79201 -10.79201 0.00073687095 -0.017898341 -0.002129452 0.022238405 -10.79201 0 295200 -10.79201 -10.79201 -0.00024715912 -0.0010103782 -0.00070419414 0.000973095 -10.79201 0 295300 -10.79201 -10.79201 -0.0001540646 -0.00012990268 -0.00016910067 -0.00016319044 -10.79201 0 295341 -10.79201 -10.79201 2.2077745e-05 -2.4850476e-05 -6.4327971e-05 0.00015541168 -10.79201 0 Loop time of 3.30355 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 = -10.7918396701 -10.7920102185 -10.7920102185 Force two-norm initial, final = 0.0484444 4.51471e-07 Force max component initial, final = 0.0469151 4.09596e-07 Final line search alpha, max atom move = 1 4.09596e-07 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8454 | 2.8454 | 2.8454 | 0.0 | 86.13 Neigh | 0.027856 | 0.027856 | 0.027856 | 0.0 | 0.84 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 4.18 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.291 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295341 -10.796245 -10.796245 -6.5935513 3.0620952 -0.61896199 -22.223787 -10.796245 0 295400 -10.796507 -10.796507 0.33192244 0.40084045 0.041419174 0.55350769 -10.796507 0 295500 -10.796513 -10.796513 0.1972399 -0.050791999 0.21334198 0.42916971 -10.796513 0 295600 -10.796514 -10.796514 0.076374045 0.13588631 0.070541815 0.022694007 -10.796514 0 295700 -10.796514 -10.796514 -0.10714058 -0.13372442 -0.065956432 -0.12174088 -10.796514 0 295800 -10.796514 -10.796514 0.0057212326 0.0094980568 0.0021770284 0.0054886126 -10.796514 0 295900 -10.796514 -10.796514 -0.00027334904 -0.0006189611 -0.00011208415 -8.9001858e-05 -10.796514 0 295963 -10.796514 -10.796514 1.9260769e-05 2.9988598e-05 9.2980092e-06 1.84957e-05 -10.796514 0 Loop time of 3.74893 on 1 procs for 622 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 = -10.7962454455 -10.7965140176 -10.7965140176 Force two-norm initial, final = 0.0603472 9.79883e-08 Force max component initial, final = 0.0585555 7.89824e-08 Final line search alpha, max atom move = 1 7.89824e-08 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0551 | 3.0551 | 3.0551 | 0.0 | 81.49 Neigh | 0.073017 | 0.073017 | 0.073017 | 0.0 | 1.95 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 2.68 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.03 Other | | 0.5191 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 295963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295963 -10.801617 -10.801617 -8.0835908 3.1165885 -0.85770666 -26.509654 -10.801617 0 296000 -10.801967 -10.801967 -0.50532043 0.74264728 -2.5924935 0.33388491 -10.801967 0 296100 -10.802002 -10.802002 0.08922277 0.13278669 0.029424857 0.10545676 -10.802002 0 296200 -10.802002 -10.802002 -0.0025590954 0.0067392497 0.011052906 -0.025469442 -10.802002 0 296300 -10.802002 -10.802002 -0.011224497 -0.032561498 -0.027708039 0.026596046 -10.802002 0 296400 -10.802002 -10.802002 -0.003262464 -0.0036590146 -0.0038584749 -0.0022699023 -10.802002 0 296500 -10.802002 -10.802002 -0.00016236731 0.00023537507 0.0003360901 -0.0010585671 -10.802002 0 296600 -10.802002 -10.802002 -8.5168527e-05 -0.00042355924 -0.00050033911 0.00066839277 -10.802002 0 296654 -10.802002 -10.802002 0.00033682227 0.00035693794 0.00032838107 0.00032514779 -10.802002 0 Loop time of 4.17355 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8016172007 -10.8020021709 -10.8020021709 Force two-norm initial, final = 0.0717942 1.60472e-06 Force max component initial, final = 0.0698236 9.39675e-07 Final line search alpha, max atom move = 1 9.39675e-07 Iterations, force evaluations = 691 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5563 | 3.5563 | 3.5563 | 0.0 | 85.21 Neigh | 0.091951 | 0.091951 | 0.091951 | 0.0 | 2.20 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 2.46 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.52 Other | | 0.4004 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 27 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 : 296654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296654 -10.807931 -10.807931 -9.322646 3.0069526 -0.89772457 -30.077166 -10.807931 0 296700 -10.808406 -10.808406 0.51154123 1.1610137 0.028335875 0.34527406 -10.808406 0 296800 -10.808429 -10.808429 0.16939218 0.2624926 0.23785336 0.0078305869 -10.808429 0 296900 -10.808431 -10.808431 -0.38960224 -0.25835115 -0.6671416 -0.24331397 -10.808431 0 297000 -10.808431 -10.808431 0.10233356 -0.015267946 0.046946381 0.27532224 -10.808431 0 297100 -10.808433 -10.808433 -0.00066352591 -0.0027812811 0.004985717 -0.0041950137 -10.808433 0 297200 -10.808433 -10.808433 0.00096581922 -0.0015996211 0.0066746109 -0.0021775321 -10.808433 0 297282 -10.808433 -10.808433 0.00026767874 7.6871063e-05 0.00068892133 3.7243831e-05 -10.808433 0 Loop time of 3.82371 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 = -10.8079310465 -10.8084327886 -10.8084327886 Force two-norm initial, final = 0.0812986 1.8751e-06 Force max component initial, final = 0.0791869 1.81305e-06 Final line search alpha, max atom move = 1 1.81305e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2634 | 3.2634 | 3.2634 | 0.0 | 85.35 Neigh | 0.076093 | 0.076093 | 0.076093 | 0.0 | 1.99 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 5.10 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.03 Other | | 0.2876 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 297282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297282 -10.815041 -10.815041 -10.111386 2.8653096 -0.74019735 -32.459271 -10.815041 0 297300 -10.815526 -10.815526 -0.35066347 0.76974599 -6.8217003 4.9999639 -10.815526 0 297400 -10.815636 -10.815636 0.090146312 0.15091641 0.19623224 -0.076709716 -10.815636 0 297500 -10.815636 -10.815636 0.080216343 0.073074202 0.057254012 0.11032081 -10.815636 0 297600 -10.815637 -10.815637 0.029360678 -0.043737503 -0.01799409 0.14981363 -10.815637 0 297700 -10.815637 -10.815637 -0.006310721 0.0016143777 -0.015562286 -0.0049842546 -10.815637 0 297800 -10.815637 -10.815637 -0.00079692199 -0.0014410406 -0.0028983795 0.001948654 -10.815637 0 297900 -10.815637 -10.815637 -0.00030636629 -0.00071347403 -0.00029750221 9.1877375e-05 -10.815637 0 297907 -10.815637 -10.815637 0.00033294364 -0.00077058711 0.0010826003 0.00068681773 -10.815637 0 Loop time of 3.83677 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 = -10.8150414017 -10.8156366272 -10.8156366272 Force two-norm initial, final = 0.0876541 4.22116e-06 Force max component initial, final = 0.0854183 2.84772e-06 Final line search alpha, max atom move = 1 2.84772e-06 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2275 | 3.2275 | 3.2275 | 0.0 | 84.12 Neigh | 0.076119 | 0.076119 | 0.076119 | 0.0 | 1.98 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 2.74 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.56 Other | | 0.406 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 297907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297907 -10.822658 -10.822658 -10.390016 2.5970606 -0.40272497 -33.364384 -10.822658 0 298000 -10.823285 -10.823285 -0.32000534 -1.0049181 0.15628721 -0.11138516 -10.823285 0 298100 -10.823294 -10.823294 0.6180011 0.5794289 0.80153631 0.4730381 -10.823294 0 298200 -10.823296 -10.823296 0.43260639 0.28209959 0.14281252 0.87290706 -10.823296 0 298300 -10.823298 -10.823298 0.069570893 -0.1405412 -0.028175953 0.37742983 -10.823298 0 298400 -10.823299 -10.823299 0.03466128 0.037306503 0.04978176 0.016895578 -10.823299 0 298500 -10.823299 -10.823299 -0.0074140751 0.0021825366 0.0074434916 -0.031868254 -10.823299 0 298600 -10.823299 -10.823299 -0.015080844 -0.021134408 -0.019281612 -0.0048265117 -10.823299 0 298700 -10.823299 -10.823299 -0.0023485173 -0.0027451426 -0.00043507489 -0.0038653344 -10.823299 0 298800 -10.823299 -10.823299 -6.2733697e-05 -7.2822473e-05 8.8223026e-05 -0.00020360164 -10.823299 0 298836 -10.823299 -10.823299 -0.00036489202 -0.0003893104 -0.00033061005 -0.0003747556 -10.823299 0 Loop time of 5.68335 on 1 procs for 929 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 = -10.8226582601 -10.8232987211 -10.8232987211 Force two-norm initial, final = 0.0900422 1.66977e-06 Force max component initial, final = 0.0877568 1.02334e-06 Final line search alpha, max atom move = 1 1.02334e-06 Iterations, force evaluations = 929 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8717 | 4.8717 | 4.8717 | 0.0 | 85.72 Neigh | 0.11866 | 0.11866 | 0.11866 | 0.0 | 2.09 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 2.34 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.03 Other | | 0.5579 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 47 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 : 298836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298836 -10.830309 -10.830309 -10.121664 1.8069073 0.13862567 -32.310524 -10.830309 0 298900 -10.830899 -10.830899 -0.1682188 -0.098970618 -0.23224789 -0.17343789 -10.830899 0 299000 -10.830919 -10.830919 -0.059602595 0.0098269224 -0.15169547 -0.036939238 -10.830919 0 299100 -10.83092 -10.83092 -0.019388618 0.012963994 -0.040369419 -0.030760428 -10.83092 0 299200 -10.83092 -10.83092 -3.9399414e-05 0.0028075812 -0.0014971255 -0.0014286539 -10.83092 0 299300 -10.83092 -10.83092 -0.0084677542 -0.0069639746 -0.0046922864 -0.013747002 -10.83092 0 299400 -10.83092 -10.83092 -0.0036008848 -0.0024241991 -0.0051037959 -0.0032746596 -10.83092 0 299500 -10.83092 -10.83092 -0.00040642882 -0.00070080602 -0.00052259562 4.1151953e-06 -10.83092 0 299566 -10.83092 -10.83092 1.5008153e-05 1.645373e-05 1.2906883e-05 1.5663844e-05 -10.83092 0 Loop time of 4.49388 on 1 procs for 730 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8303085154 -10.8309195996 -10.8309195996 Force two-norm initial, final = 0.0871101 1.23573e-07 Force max component initial, final = 0.0849435 4.32305e-08 Final line search alpha, max atom move = 0.5 2.16152e-08 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5359 | 3.5359 | 3.5359 | 0.0 | 78.68 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 3.93 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 2.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.03 Other | | 0.658 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 299566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299566 -10.837325 -10.837325 -9.1991248 0.41060014 0.84140337 -28.849378 -10.837325 0 299600 -10.837776 -10.837776 0.53756882 0.78143155 -0.021220171 0.85249508 -10.837776 0 299700 -10.837808 -10.837808 0.33167563 -0.14824522 0.7426191 0.40065302 -10.837808 0 299800 -10.837812 -10.837812 0.073471227 0.38330175 0.21578916 -0.37867723 -10.837812 0 299900 -10.837814 -10.837814 0.10792077 0.41977282 -0.12659794 0.030587417 -10.837814 0 300000 -10.837817 -10.837817 0.019357047 -0.041331102 -0.002539756 0.101942 -10.837817 0 300100 -10.837817 -10.837817 0.0012865978 0.0018299096 0.0020993099 -6.9426086e-05 -10.837817 0 300200 -10.837817 -10.837817 -0.00019786388 -0.00010714807 -0.00017024346 -0.00031620011 -10.837817 0 300272 -10.837817 -10.837817 -4.2685366e-08 -7.3441368e-08 9.2565392e-09 -6.3871269e-08 -10.837817 0 Loop time of 3.97025 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8373246247 -10.8378169442 -10.8378169442 Force two-norm initial, final = 0.0777297 1.66717e-08 Force max component initial, final = 0.0758099 3.42694e-09 Final line search alpha, max atom move = 0.5 1.71347e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4102 | 3.4102 | 3.4102 | 0.0 | 85.89 Neigh | 0.089249 | 0.089249 | 0.089249 | 0.0 | 2.25 Comm | 0.16468 | 0.16468 | 0.16468 | 0.0 | 4.15 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.04 Other | | 0.3045 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 300272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300272 -10.842893 -10.842893 -7.2645561 -1.2974754 1.9196873 -22.41588 -10.842893 0 300300 -10.84316 -10.84316 0.45620809 1.9838356 0.35757592 -0.97278727 -10.84316 0 300400 -10.843182 -10.843182 -0.14720199 -0.029776496 0.85576029 -1.2675898 -10.843182 0 300500 -10.84319 -10.84319 0.045805551 -0.25990008 0.39373931 0.0035774225 -10.84319 0 300600 -10.843191 -10.843191 -0.10288799 -0.03513902 0.010866259 -0.28439121 -10.843191 0 300700 -10.843192 -10.843192 0.02676232 0.062682737 -0.045484714 0.063088938 -10.843192 0 300800 -10.843192 -10.843192 0.0063224368 0.015153622 0.0077842778 -0.0039705891 -10.843192 0 300900 -10.843192 -10.843192 -0.0044067353 -0.0024167817 -0.0094080527 -0.0013953715 -10.843192 0 301000 -10.843192 -10.843192 -0.0011442825 -0.00018618899 -0.0021692392 -0.0010774193 -10.843192 0 301100 -10.843192 -10.843192 6.2580997e-06 7.316441e-06 3.3148834e-07 1.112637e-05 -10.843192 0 301162 -10.843192 -10.843192 -7.9263265e-06 -2.6880358e-05 2.9493995e-09 3.0984293e-06 -10.843192 0 Loop time of 5.39874 on 1 procs for 890 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 = -10.8428926843 -10.8431915531 -10.8431915531 Force two-norm initial, final = 0.0606982 7.54239e-08 Force max component initial, final = 0.0588809 7.05822e-08 Final line search alpha, max atom move = 1 7.05822e-08 Iterations, force evaluations = 890 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6257 | 4.6257 | 4.6257 | 0.0 | 85.68 Neigh | 0.047229 | 0.047229 | 0.047229 | 0.0 | 0.87 Comm | 0.18279 | 0.18279 | 0.18279 | 0.0 | 3.39 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.03 Other | | 0.541 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301162 -10.846216 -10.846216 -4.3139724 -3.1590218 3.3271633 -13.110059 -10.846216 0 301200 -10.84631 -10.84631 0.58786812 0.37377374 0.94033347 0.44949717 -10.84631 0 301300 -10.846319 -10.846319 -0.039444107 -0.54438766 0.37467988 0.051375461 -10.846319 0 301400 -10.846321 -10.846321 -0.005341905 -0.1697225 0.049545775 0.10415101 -10.846321 0 301500 -10.846321 -10.846321 -0.055941766 -0.062183421 -0.10404016 -0.0016017171 -10.846321 0 301600 -10.846321 -10.846321 0.027127561 0.014920739 0.012347919 0.054114026 -10.846321 0 301700 -10.846321 -10.846321 -0.036349654 -0.0055075652 -0.065238623 -0.038302773 -10.846321 0 301800 -10.846321 -10.846321 0.0055075045 0.015324419 0.010258798 -0.0090607034 -10.846321 0 301900 -10.846321 -10.846321 -0.00010526911 0.0004840428 0.00015854184 -0.00095839196 -10.846321 0 301926 -10.846321 -10.846321 1.8253533e-05 -5.181959e-05 -0.00016266129 0.00026924148 -10.846321 0 Loop time of 4.55065 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 = -10.8462156788 -10.8463214898 -10.8463214898 Force two-norm initial, final = 0.037367 1.00574e-06 Force max component initial, final = 0.0344266 7.07057e-07 Final line search alpha, max atom move = 1 7.07057e-07 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8341 | 3.8341 | 3.8341 | 0.0 | 84.25 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 0.56 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 3.47 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.03 Other | | 0.5311 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 301926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301926 -10.846842 -10.846842 -0.77034596 -4.9342127 4.8032887 -2.1801139 -10.846842 0 302000 -10.846851 -10.846851 0.0029117322 0.025765081 -0.008021524 -0.0090083605 -10.846851 0 302100 -10.846852 -10.846852 -0.00094772262 0.0010211125 -0.0048488394 0.00098455904 -10.846852 0 302200 -10.846852 -10.846852 -0.0042252038 0.0037625629 -0.0072784496 -0.0091597247 -10.846852 0 302300 -10.846852 -10.846852 -3.8245633e-05 -1.32302e-05 -5.6060576e-05 -4.5446122e-05 -10.846852 0 302400 -10.846852 -10.846852 -0.00014964431 -0.00028581233 -0.00013222053 -3.0900084e-05 -10.846852 0 302419 -10.846852 -10.846852 1.15078e-06 1.816329e-06 1.535174e-06 1.0083694e-07 -10.846852 0 Loop time of 2.89673 on 1 procs for 493 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 = -10.8468417844 -10.8468516678 -10.8468516678 Force two-norm initial, final = 0.0191097 1.24225e-08 Force max component initial, final = 0.0129549 4.76923e-09 Final line search alpha, max atom move = 1 4.76923e-09 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 77.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094734 | 0.094734 | 0.094734 | 0.0 | 3.27 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.03 Other | | 0.5462 | | | 18.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302419 -10.844911 -10.844911 2.682354 -6.3167514 6.0118452 8.3519682 -10.844911 0 302500 -10.844954 -10.844954 0.29555347 0.24773858 0.20787042 0.43105142 -10.844954 0 302600 -10.844955 -10.844955 0.043315774 0.23572357 -0.0006399831 -0.10513627 -10.844955 0 302700 -10.844955 -10.844955 -0.1018335 -0.1371189 -0.016419724 -0.15196186 -10.844955 0 302800 -10.844955 -10.844955 -0.0053951757 -0.0071029837 -0.0059179827 -0.0031645607 -10.844955 0 302900 -10.844955 -10.844955 -0.0012219557 -0.0034912349 0.00019116628 -0.00036579855 -10.844955 0 303000 -10.844955 -10.844955 8.5919507e-06 0.00010257995 -3.5512737e-05 -4.1291363e-05 -10.844955 0 303100 -10.844955 -10.844955 3.1728403e-05 -6.2140254e-05 -0.00012135254 0.000278678 -10.844955 0 303125 -10.844955 -10.844955 -8.7745829e-09 -1.1698409e-07 6.1252103e-07 -5.2186069e-07 -10.844955 0 Loop time of 4.22396 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8449113197 -10.8449550488 -10.8449550488 Force two-norm initial, final = 0.0321286 7.47192e-08 Force max component initial, final = 0.0219277 1.85868e-08 Final line search alpha, max atom move = 0.5 9.2934e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4868 | 3.4868 | 3.4868 | 0.0 | 82.55 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.05 Comm | 0.18029 | 0.18029 | 0.18029 | 0.0 | 4.27 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.03 Other | | 0.5532 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 303125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303125 -10.841085 -10.841085 5.3622826 -7.1154744 6.6476345 16.554688 -10.841085 0 303200 -10.841229 -10.841229 0.098905307 0.58686526 -0.18415313 -0.10599621 -10.841229 0 303300 -10.841233 -10.841233 0.075743423 -0.046601769 0.18041615 0.093415883 -10.841233 0 303400 -10.841234 -10.841234 0.0052290142 0.25750751 -0.33109185 0.089271384 -10.841234 0 303500 -10.841234 -10.841234 -0.0057039808 -0.01666163 -0.016324801 0.015874488 -10.841234 0 303600 -10.841234 -10.841234 -0.00049822495 -0.0016171201 -0.0009612915 0.0010837368 -10.841234 0 303700 -10.841234 -10.841234 0.00069274382 0.0027815198 0.0024137985 -0.0031170868 -10.841234 0 303771 -10.841234 -10.841234 -0.00081563108 0.00047011088 -0.00035516545 -0.0025618387 -10.841234 0 Loop time of 3.90932 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 = -10.8410852278 -10.8412343166 -10.8412343166 Force two-norm initial, final = 0.0514104 7.07888e-06 Force max component initial, final = 0.0434679 6.72624e-06 Final line search alpha, max atom move = 1 6.72624e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3816 | 3.3816 | 3.3816 | 0.0 | 86.50 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.55 Comm | 0.16572 | 0.16572 | 0.16572 | 0.0 | 4.24 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.03 Other | | 0.3389 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303771 -10.837111 -10.837111 5.6303418 0.86651967 -1.7924459 17.816952 -10.837111 0 303800 -10.837266 -10.837266 0.075807101 0.044700012 -0.0049563715 0.18767766 -10.837266 0 303900 -10.837277 -10.837277 -0.047028601 0.0033000139 -0.2209366 0.07655078 -10.837277 0 304000 -10.837277 -10.837277 -0.039375615 -0.047733452 -0.031996263 -0.03839713 -10.837277 0 304100 -10.837277 -10.837277 -0.0003121422 -3.5596986e-05 -0.00032133761 -0.00057949199 -10.837277 0 304200 -10.837277 -10.837277 0.00064719143 6.9572304e-05 0.00032858618 0.0015434158 -10.837277 0 304297 -10.837277 -10.837277 1.7670677e-06 2.7675687e-06 1.3637932e-06 1.1698411e-06 -10.837277 0 Loop time of 3.16413 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8371114532 -10.8372769826 -10.8372769826 Force two-norm initial, final = 0.048268 9.11547e-09 Force max component initial, final = 0.0467914 7.26988e-09 Final line search alpha, max atom move = 1 7.26988e-09 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7279 | 2.7279 | 2.7279 | 0.0 | 86.21 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 1.43 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 3.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.2893 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 304297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304297 -10.831728 -10.831728 7.7715961 -6.6570414 5.6929078 24.278922 -10.831728 0 304300 -10.831754 -10.831754 5.7088062 3.4615004 -2.0211802 15.686099 -10.831754 0 304400 -10.832027 -10.832027 -0.51275319 -0.38375558 -0.95038487 -0.20411913 -10.832027 0 304500 -10.832028 -10.832028 -0.10264453 -0.29905785 -0.082843049 0.073967302 -10.832028 0 304600 -10.832028 -10.832028 -0.015034513 0.0096693293 -0.033791967 -0.020980903 -10.832028 0 304700 -10.832028 -10.832028 -0.00036933772 -0.0011909422 -0.0012312528 0.0013141818 -10.832028 0 304800 -10.832028 -10.832028 -0.00045934993 -0.00070355928 -0.00071361267 3.9122171e-05 -10.832028 0 304900 -10.832028 -10.832028 -3.922451e-05 -4.3058335e-05 -4.1924283e-05 -3.2690912e-05 -10.832028 0 305000 -10.832028 -10.832028 2.8965403e-07 -4.9813838e-07 -5.995897e-07 1.9666902e-06 -10.832028 0 305100 -10.832028 -10.832028 -1.1746605e-07 -4.660392e-07 2.1106307e-07 -9.7422009e-08 -10.832028 0 305200 -10.832028 -10.832028 2.2168259e-08 2.8467649e-08 1.565285e-08 2.2384279e-08 -10.832028 0 305226 -10.832028 -10.832028 3.1572687e-09 3.0608152e-09 8.7541949e-10 5.5355716e-09 -10.832028 0 Loop time of 5.6022 on 1 procs for 929 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 = -10.8317278663 -10.8320282274 -10.8320282274 Force two-norm initial, final = 0.0692998 1.87498e-11 Force max component initial, final = 0.0637756 1.45398e-11 Final line search alpha, max atom move = 1 1.45398e-11 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7672 | 4.7672 | 4.7672 | 0.0 | 85.09 Neigh | 0.047191 | 0.047191 | 0.047191 | 0.0 | 0.84 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 4.31 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.03 Other | | 0.5444 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 305226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305226 -10.826352 -10.826352 7.9822296 -6.670136 5.2364631 25.380362 -10.826352 0 305300 -10.826665 -10.826665 -0.085456822 -0.37910293 -0.02409508 0.14682755 -10.826665 0 305400 -10.826673 -10.826673 -0.030105997 -0.10508847 -0.017276769 0.032047246 -10.826673 0 305500 -10.826674 -10.826674 0.0025256114 -0.036319657 0.0045825588 0.039313932 -10.826674 0 305600 -10.826674 -10.826674 -0.0018340004 0.008232973 -0.014166047 0.00043107228 -10.826674 0 305700 -10.826674 -10.826674 0.0023402614 0.0039895975 0.00084663357 0.002184553 -10.826674 0 305800 -10.826674 -10.826674 -0.0052836525 -0.0015784206 -0.0064790667 -0.0077934701 -10.826674 0 305836 -10.826674 -10.826674 -0.00010990728 -0.00053950255 0.0004099722 -0.0002001915 -10.826674 0 Loop time of 3.70819 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 = -10.8263521563 -10.8266737045 -10.8266737045 Force two-norm initial, final = 0.0718481 1.9451e-06 Force max component initial, final = 0.0666887 1.41826e-06 Final line search alpha, max atom move = 1 1.41826e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0289 | 3.0289 | 3.0289 | 0.0 | 81.68 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 0.72 Comm | 0.16481 | 0.16481 | 0.16481 | 0.0 | 4.44 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.59 Other | | 0.4657 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 305836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305836 -10.821432 -10.821432 7.4688519 -6.1152701 4.4832289 24.038597 -10.821432 0 305900 -10.821709 -10.821709 -1.0862467 -0.28486923 -2.0920672 -0.88180357 -10.821709 0 306000 -10.821714 -10.821714 -0.17864742 -0.032609154 -0.14291987 -0.36041325 -10.821714 0 306100 -10.821716 -10.821716 -0.18370407 -0.17344194 -0.12281981 -0.25485047 -10.821716 0 306200 -10.821717 -10.821717 -0.45887965 -0.50191797 -0.42396323 -0.45075774 -10.821717 0 306300 -10.821718 -10.821718 0.0054263061 -0.015385401 0.015723096 0.015941223 -10.821718 0 306400 -10.821718 -10.821718 0.0006108382 0.0036548271 0.00039061501 -0.0022129275 -10.821718 0 306500 -10.821718 -10.821718 -0.0012153035 -0.00062560827 -0.0017083568 -0.0013119456 -10.821718 0 306542 -10.821718 -10.821718 9.9271802e-08 2.0375757e-06 -1.5381133e-06 -2.0164703e-07 -10.821718 0 Loop time of 4.32621 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8214322195 -10.8217180137 -10.8217180137 Force two-norm initial, final = 0.0676771 1.00706e-07 Force max component initial, final = 0.0631833 1.78842e-08 Final line search alpha, max atom move = 0.5 8.94211e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6445 | 3.6445 | 3.6445 | 0.0 | 84.24 Neigh | 0.068845 | 0.068845 | 0.068845 | 0.0 | 1.59 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 3.23 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.4714 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 306542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306542 -10.81726 -10.81726 6.5181342 -5.0606731 3.6844427 20.930633 -10.81726 0 306600 -10.817475 -10.817475 0.056247633 0.48638971 0.82405776 -1.1417046 -10.817475 0 306700 -10.817478 -10.817478 0.025307053 0.020755801 0.094496468 -0.03933111 -10.817478 0 306800 -10.817478 -10.817478 -0.0053880389 -0.0033360819 -0.005043117 -0.0077849177 -10.817478 0 306900 -10.817478 -10.817478 0.0001099005 0.0025447858 -0.00045276648 -0.0017623178 -10.817478 0 306931 -10.817478 -10.817478 -0.0010299362 -0.0018617857 -0.00079653475 -0.00043148818 -10.817478 0 Loop time of 2.33285 on 1 procs for 389 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 = -10.8172604405 -10.817478247 -10.817478247 Force two-norm initial, final = 0.0586732 5.49236e-06 Force max component initial, final = 0.0550314 4.89686e-06 Final line search alpha, max atom move = 1 4.89686e-06 Iterations, force evaluations = 389 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0733 | 2.0733 | 2.0733 | 0.0 | 88.87 Neigh | 0.0032222 | 0.0032222 | 0.0032222 | 0.0 | 0.14 Comm | 0.095526 | 0.095526 | 0.095526 | 0.0 | 4.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.03 Other | | 0.1599 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 306931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306931 -10.813993 -10.813993 5.1218174 -4.0928535 2.8122635 16.646042 -10.813993 0 307000 -10.814131 -10.814131 0.70198336 0.89380624 -0.42427525 1.6364191 -10.814131 0 307100 -10.814133 -10.814133 0.047806993 0.061920633 -0.077831933 0.15933228 -10.814133 0 307200 -10.814133 -10.814133 -0.033600874 -0.1004627 -0.046440789 0.046100872 -10.814133 0 307300 -10.814133 -10.814133 0.026180062 -0.023854096 -0.090395323 0.19278961 -10.814133 0 307400 -10.814133 -10.814133 -0.0096661308 -0.010817653 -0.0097616878 -0.008419052 -10.814133 0 307500 -10.814133 -10.814133 0.0038158013 0.0054225293 0.0018836689 0.0041412056 -10.814133 0 307600 -10.814133 -10.814133 -0.0010635958 0.001174456 -0.0021855017 -0.0021797416 -10.814133 0 307700 -10.814133 -10.814133 0.00019996321 -0.00039612988 0.00038622205 0.00060979747 -10.814133 0 307800 -10.814133 -10.814133 0.0002770583 0.00039924183 0.00064092619 -0.00020899311 -10.814133 0 307826 -10.814133 -10.814133 9.1038242e-05 -2.1033565e-05 5.0190638e-05 0.00024395765 -10.814133 0 Loop time of 5.40224 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 = -10.8139926648 -10.8141332474 -10.8141332474 Force two-norm initial, final = 0.0466753 7.57635e-07 Force max component initial, final = 0.0437785 6.41584e-07 Final line search alpha, max atom move = 1 6.41584e-07 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.621 | 4.621 | 4.621 | 0.0 | 85.54 Neigh | 0.043095 | 0.043095 | 0.043095 | 0.0 | 0.80 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 2.86 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.03 Other | | 0.5816 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 307826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307826 -10.811681 -10.811681 3.5092567 -3.1484714 1.9463297 11.729912 -10.811681 0 307900 -10.811752 -10.811752 -0.14419185 -0.36653044 -0.080524868 0.014479743 -10.811752 0 308000 -10.811754 -10.811754 -0.01896619 -0.11901439 -0.056789289 0.11890511 -10.811754 0 308100 -10.811754 -10.811754 0.0074006095 -0.074871172 0.010123838 0.086949163 -10.811754 0 308200 -10.811754 -10.811754 -0.0063469664 0.017252472 -0.012674997 -0.023618374 -10.811754 0 308300 -10.811754 -10.811754 -0.0030031258 -0.01171956 -0.0080209179 0.0107311 -10.811754 0 308374 -10.811754 -10.811754 2.8431106e-07 -2.0512044e-05 -6.6325969e-05 8.7690946e-05 -10.811754 0 Loop time of 3.3272 on 1 procs for 548 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 = -10.8116805476 -10.8117536083 -10.8117536083 Force two-norm initial, final = 0.0330828 3.14993e-07 Force max component initial, final = 0.0308562 2.30672e-07 Final line search alpha, max atom move = 1 2.30672e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7048 | 2.7048 | 2.7048 | 0.0 | 81.29 Neigh | 0.023589 | 0.023589 | 0.023589 | 0.0 | 0.71 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 3.04 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.041934 | 0.041934 | 0.041934 | 0.0 | 1.26 Other | | 0.4555 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 308374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308374 -10.810314 -10.810314 1.9372033 -2.0574875 1.0956218 6.7734756 -10.810314 0 308400 -10.810339 -10.810339 0.14808731 0.5695296 -1.2636534 1.1383857 -10.810339 0 308500 -10.810341 -10.810341 0.0273439 0.0034921201 0.016434779 0.062104803 -10.810341 0 308600 -10.810341 -10.810341 -0.016549134 -0.01900421 -0.030020379 -0.00062281287 -10.810341 0 308700 -10.810341 -10.810341 0.013695862 -0.0066199414 0.011030412 0.036677117 -10.810341 0 308800 -10.810341 -10.810341 -0.0012412657 -0.00062156408 0.0077744319 -0.010876665 -10.810341 0 308900 -10.810341 -10.810341 0.00016666671 0.0020838593 -0.00080640946 -0.00077744966 -10.810341 0 308948 -10.810341 -10.810341 0.00010377182 0.0001078898 0.00094395666 -0.00074053099 -10.810341 0 Loop time of 3.46654 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 = -10.8103144434 -10.8103408783 -10.8103408783 Force two-norm initial, final = 0.0193035 3.25805e-06 Force max component initial, final = 0.0178208 2.48371e-06 Final line search alpha, max atom move = 1 2.48371e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8463 | 2.8463 | 2.8463 | 0.0 | 82.11 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.53 Comm | 0.19573 | 0.19573 | 0.19573 | 0.0 | 5.65 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.4047 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 308948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308948 -10.809892 -10.809892 0.47015195 -0.81441664 0.286195 1.9386775 -10.809892 0 309000 -10.809895 -10.809895 0.089059131 0.091145972 0.084781247 0.091250174 -10.809895 0 309100 -10.809895 -10.809895 0.11262015 0.11638545 0.044449172 0.17702582 -10.809895 0 309200 -10.809896 -10.809896 0.079905726 0.091439738 0.074285519 0.07399192 -10.809896 0 309300 -10.809896 -10.809896 0.022615676 -0.052776406 -0.054312627 0.17493606 -10.809896 0 309400 -10.809896 -10.809896 -0.0092768696 -0.00030706505 -0.0017034182 -0.025820126 -10.809896 0 309500 -10.809896 -10.809896 0.0060281364 0.0080187164 0.0071391953 0.0029264975 -10.809896 0 309600 -10.809896 -10.809896 -6.4843042e-06 -7.0656856e-05 -8.236003e-05 0.00013356397 -10.809896 0 309608 -10.809896 -10.809896 4.336619e-05 5.818784e-06 1.5112775e-05 0.00010916701 -10.809896 0 Loop time of 3.9611 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.809891985 -10.8098956267 -10.8098956267 Force two-norm initial, final = 0.00580458 2.94263e-07 Force max component initial, final = 0.00510107 2.8724e-07 Final line search alpha, max atom move = 1 2.8724e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4731 | 3.4731 | 3.4731 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12175 | 0.12175 | 0.12175 | 0.0 | 3.07 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.55 Other | | 0.3443 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 309608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309608 -10.810426 -10.810426 -1.0101227 0.29313319 -0.43389824 -2.8896032 -10.810426 0 309700 -10.81043 -10.81043 -0.018904245 -0.0061314933 -0.046618663 -0.0039625777 -10.81043 0 309800 -10.81043 -10.81043 -0.02972016 -0.070238448 -0.078838305 0.059916273 -10.81043 0 309900 -10.81043 -10.81043 0.00027344067 0.00040786647 -0.00020166626 0.00061412178 -10.81043 0 309964 -10.81043 -10.81043 3.0702955e-08 -1.05378e-06 -1.8325178e-06 2.9784067e-06 -10.81043 0 Loop time of 2.14675 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8104257052 -10.810430022 -10.810430022 Force two-norm initial, final = 0.00787605 1.33401e-07 Force max component initial, final = 0.00760335 3.13791e-08 Final line search alpha, max atom move = 0.5 1.56896e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 90.30 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.05 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 1.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.1732 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 309964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309964 -10.811912 -10.811912 -2.3681295 1.5352324 -1.1910687 -7.4485522 -10.811912 0 310000 -10.811938 -10.811938 -0.014746501 0.0065105058 0.018617451 -0.069367459 -10.811938 0 310100 -10.81194 -10.81194 0.0083086829 0.029160176 0.0091901614 -0.013424289 -10.81194 0 310200 -10.81194 -10.81194 -0.023831765 -0.037629672 -0.0099172283 -0.023948395 -10.81194 0 310300 -10.81194 -10.81194 0.0038128697 0.0038197747 0.0052719594 0.0023468751 -10.81194 0 310400 -10.81194 -10.81194 0.0014997994 4.3085817e-05 0.0031567057 0.0012996066 -10.81194 0 310500 -10.81194 -10.81194 -0.00049026573 0.00048429998 -0.00099065946 -0.00096443771 -10.81194 0 310600 -10.81194 -10.81194 -0.00025036315 -7.7826245e-05 -0.0004786084 -0.00019465481 -10.81194 0 310630 -10.81194 -10.81194 -0.00012065086 -3.5736724e-06 -0.00023296113 -0.00012541779 -10.81194 0 Loop time of 4.01239 on 1 procs for 666 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 = -10.8119121274 -10.8119398171 -10.8119398171 Force two-norm initial, final = 0.0206445 7.07114e-07 Force max component initial, final = 0.0195984 6.12902e-07 Final line search alpha, max atom move = 1 6.12902e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5331 | 3.5331 | 3.5331 | 0.0 | 88.05 Neigh | 0.0032222 | 0.0032222 | 0.0032222 | 0.0 | 0.08 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 2.52 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.03 Other | | 0.3735 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 310630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310630 -10.814345 -10.814345 -3.631564 2.7534265 -1.9613811 -11.686737 -10.814345 0 310700 -10.814415 -10.814415 0.56601478 0.46075145 0.85296704 0.38432586 -10.814415 0 310800 -10.814416 -10.814416 -0.088283557 -0.048896141 -0.11684715 -0.099107376 -10.814416 0 310900 -10.814416 -10.814416 0.07182906 0.021208553 0.087134189 0.10714444 -10.814416 0 311000 -10.814416 -10.814416 -0.00087341706 -0.0011092351 -0.0011023969 -0.0004086192 -10.814416 0 311100 -10.814416 -10.814416 -0.00020914826 -0.00011909167 -8.3922609e-05 -0.00042443049 -10.814416 0 311125 -10.814416 -10.814416 5.3063331e-05 0.00015543195 0.00017282887 -0.00016907082 -10.814416 0 Loop time of 3.02262 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 = -10.814344877 -10.8144158351 -10.8144158351 Force two-norm initial, final = 0.0326516 7.69663e-07 Force max component initial, final = 0.0307464 4.54629e-07 Final line search alpha, max atom move = 1 4.54629e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5157 | 2.5157 | 2.5157 | 0.0 | 83.23 Neigh | 0.047252 | 0.047252 | 0.047252 | 0.0 | 1.56 Comm | 0.05875 | 0.05875 | 0.05875 | 0.0 | 1.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.03 Other | | 0.3998 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 311125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311125 -10.817704 -10.817704 -4.8329039 3.7964008 -2.7097733 -15.585339 -10.817704 0 311200 -10.817831 -10.817831 0.28006551 0.4975438 -0.25050928 0.59316202 -10.817831 0 311300 -10.817832 -10.817832 0.060071269 -0.026845611 0.019007145 0.18805227 -10.817832 0 311400 -10.817833 -10.817833 0.11042071 -0.0091771237 0.050839546 0.2895997 -10.817833 0 311500 -10.817834 -10.817834 0.17767404 0.095474961 0.16413228 0.27341487 -10.817834 0 311600 -10.817834 -10.817834 0.0044763483 0.0058211683 0.003601385 0.0040064916 -10.817834 0 311700 -10.817834 -10.817834 0.0069661252 0.0021373401 0.0099854555 0.0087755801 -10.817834 0 311800 -10.817834 -10.817834 0.00036560698 0.0011321103 1.3333242e-05 -4.8622664e-05 -10.817834 0 311862 -10.817834 -10.817834 9.5156721e-06 2.1814157e-05 5.3376013e-05 -4.6643154e-05 -10.817834 0 Loop time of 4.45493 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 = -10.8177038178 -10.8178337446 -10.8178337446 Force two-norm initial, final = 0.0436822 2.92649e-07 Force max component initial, final = 0.0409964 1.40378e-07 Final line search alpha, max atom move = 1 1.40378e-07 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7213 | 3.7213 | 3.7213 | 0.0 | 83.53 Neigh | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.51 Comm | 0.218 | 0.218 | 0.218 | 0.0 | 4.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.03 Other | | 0.4912 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 311862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311862 -10.821909 -10.821909 -5.922129 4.6815345 -3.4072588 -19.040663 -10.821909 0 311900 -10.822095 -10.822095 -0.014830895 0.67512436 -0.37622446 -0.34339259 -10.822095 0 312000 -10.822106 -10.822106 -0.18890639 -0.27610459 -0.0043388596 -0.28627571 -10.822106 0 312100 -10.822106 -10.822106 0.0068841208 -0.10749264 0.24431447 -0.11616946 -10.822106 0 312200 -10.822107 -10.822107 0.03980804 0.022325581 0.063279935 0.033818603 -10.822107 0 312300 -10.822107 -10.822107 0.00038602458 0.0030235978 -0.00015118826 -0.0017143358 -10.822107 0 312325 -10.822107 -10.822107 0.00020195582 -0.0007825401 3.1065034e-05 0.0013573425 -10.822107 0 Loop time of 2.82697 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 = -10.8219094727 -10.822106883 -10.822106883 Force two-norm initial, final = 0.0534436 4.28371e-06 Force max component initial, final = 0.0500744 3.56976e-06 Final line search alpha, max atom move = 1 3.56976e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4455 | 2.4455 | 2.4455 | 0.0 | 86.51 Neigh | 0.044312 | 0.044312 | 0.044312 | 0.0 | 1.57 Comm | 0.074266 | 0.074266 | 0.074266 | 0.0 | 2.63 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2618 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 312325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312325 -10.826805 -10.826805 -6.7117891 5.5607107 -4.0161552 -21.679923 -10.826805 0 312400 -10.827061 -10.827061 -0.19895424 0.39807327 -1.7170275 0.72209152 -10.827061 0 312500 -10.827064 -10.827064 -0.20262108 -0.038598452 -0.054790084 -0.51447469 -10.827064 0 312600 -10.827064 -10.827064 0.030957578 -0.092158836 0.14560298 0.03942859 -10.827064 0 312700 -10.827064 -10.827064 -0.0043768927 -0.010724368 -0.010879567 0.0084732569 -10.827064 0 312800 -10.827064 -10.827064 -0.017741977 -0.030950028 -0.029953701 0.0076777976 -10.827064 0 312900 -10.827064 -10.827064 -0.0016454931 -0.0023398526 -0.0022349803 -0.00036164632 -10.827064 0 312967 -10.827064 -10.827064 0.00033797123 0.00055068001 0.00054259129 -7.9357619e-05 -10.827064 0 Loop time of 3.93809 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 = -10.8268051797 -10.8270639785 -10.8270639785 Force two-norm initial, final = 0.0610542 2.14756e-06 Force max component initial, final = 0.0570002 1.44722e-06 Final line search alpha, max atom move = 1 1.44722e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3313 | 3.3313 | 3.3313 | 0.0 | 84.59 Neigh | 0.088192 | 0.088192 | 0.088192 | 0.0 | 2.24 Comm | 0.18273 | 0.18273 | 0.18273 | 0.0 | 4.64 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.03 Other | | 0.3344 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 312967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312967 -10.832118 -10.832118 -7.2279614 5.9559812 -4.6362462 -23.003619 -10.832118 0 313000 -10.832398 -10.832398 0.41976028 -0.13261755 0.89879791 0.4931005 -10.832398 0 313100 -10.832411 -10.832411 -0.095935002 0.050109398 0.3584791 -0.6963935 -10.832411 0 313200 -10.832412 -10.832412 -0.16116987 -0.21694227 -0.12106865 -0.1454987 -10.832412 0 313300 -10.832413 -10.832413 0.097550736 0.014101155 0.050029907 0.22852114 -10.832413 0 313400 -10.832413 -10.832413 -0.0021558879 0.00037986523 0.001671852 -0.0085193809 -10.832413 0 313500 -10.832413 -10.832413 0.014693691 0.0086014693 0.013359762 0.022119841 -10.832413 0 313600 -10.832413 -10.832413 -4.4447429e-05 -6.5583079e-05 -5.2229427e-05 -1.5529781e-05 -10.832413 0 313655 -10.832413 -10.832413 2.9884808e-05 3.0589249e-05 3.1135058e-05 2.7930119e-05 -10.832413 0 Loop time of 4.19624 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8321180585 -10.8324128654 -10.8324128654 Force two-norm initial, final = 0.0650008 1.39517e-07 Force max component initial, final = 0.0604627 8.1818e-08 Final line search alpha, max atom move = 1 8.1818e-08 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5926 | 3.5926 | 3.5926 | 0.0 | 85.61 Neigh | 0.050483 | 0.050483 | 0.050483 | 0.0 | 1.20 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 3.02 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.03 Other | | 0.4247 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313655 -10.837399 -10.837399 -7.2361842 5.8340998 -5.1075535 -22.435099 -10.837399 0 313700 -10.83767 -10.83767 1.0377438 2.0884379 1.022035 0.0027584159 -10.83767 0 313800 -10.837682 -10.837682 0.011210528 0.025770731 0.006140432 0.0017204223 -10.837682 0 313900 -10.837682 -10.837682 0.023284713 0.001295783 -0.019290239 0.087848596 -10.837682 0 314000 -10.837682 -10.837682 0.0097667491 0.00015084605 0.022718782 0.0064306193 -10.837682 0 314100 -10.837682 -10.837682 0.0023841317 0.0040150709 0.0037037832 -0.00056645899 -10.837682 0 314200 -10.837682 -10.837682 -0.0019368981 -0.0041127772 -0.0043556345 0.0026577174 -10.837682 0 314300 -10.837682 -10.837682 8.2296799e-06 3.5259106e-05 3.993735e-05 -5.0507417e-05 -10.837682 0 314366 -10.837682 -10.837682 -2.4755643e-09 -4.2590074e-08 -1.2150002e-07 1.566634e-07 -10.837682 0 Loop time of 4.33976 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8373985337 -10.8376819972 -10.8376819972 Force two-norm initial, final = 0.063725 2.19223e-09 Force max component initial, final = 0.0589504 4.51407e-10 Final line search alpha, max atom move = 0.5 2.25704e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7118 | 3.7118 | 3.7118 | 0.0 | 85.53 Neigh | 0.087415 | 0.087415 | 0.087415 | 0.0 | 2.01 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 2.85 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.03 Other | | 0.4151 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314366 -10.841997 -10.841997 -6.2399366 5.7865167 -5.2150806 -19.291246 -10.841997 0 314400 -10.842197 -10.842197 0.051015745 -0.4622607 -0.041188742 0.65649668 -10.842197 0 314500 -10.842207 -10.842207 0.0030500402 0.097052659 0.058891619 -0.14679416 -10.842207 0 314600 -10.842207 -10.842207 0.15179465 0.063072608 0.28047945 0.11183188 -10.842207 0 314700 -10.842208 -10.842208 -0.020232445 -0.073495624 0.089392814 -0.076594525 -10.842208 0 314800 -10.842208 -10.842208 -0.01002283 -0.074381725 0.0027951993 0.041518036 -10.842208 0 314900 -10.842208 -10.842208 -0.00028109847 -0.00043913144 -0.00073566025 0.00033149626 -10.842208 0 315000 -10.842208 -10.842208 -0.00025496174 -0.00019848773 -0.0019533433 0.0013869458 -10.842208 0 315097 -10.842208 -10.842208 7.6429402e-08 7.4198398e-07 -5.9212053e-06 5.4085095e-06 -10.842208 0 Loop time of 4.45086 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.841997388 -10.8422082352 -10.8422082352 Force two-norm initial, final = 0.0558075 2.57893e-08 Force max component initial, final = 0.0506748 1.55521e-08 Final line search alpha, max atom move = 0.5 7.77606e-09 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8469 | 3.8469 | 3.8469 | 0.0 | 86.43 Neigh | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.56 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 4.26 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.03 Other | | 0.3877 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315097 -10.845113 -10.845113 -4.1790286 5.421527 -4.8971012 -13.061511 -10.845113 0 315100 -10.845122 -10.845122 1.2894803 -4.9349385 5.7742721 3.0291074 -10.845122 0 315200 -10.845209 -10.845209 -0.072733255 0.35721208 -0.35127601 -0.22413584 -10.845209 0 315300 -10.845211 -10.845211 -0.17396738 -0.24141074 -0.22231752 -0.058173879 -10.845211 0 315400 -10.845211 -10.845211 0.058058247 0.082999846 0.019619016 0.07155588 -10.845211 0 315500 -10.845211 -10.845211 -0.0027913398 -0.0027018994 -0.010909432 0.0052373118 -10.845211 0 315600 -10.845211 -10.845211 0.0082039231 0.010044374 0.0051093025 0.0094580925 -10.845211 0 315700 -10.845211 -10.845211 0.00030921689 0.0011007549 0.00036951739 -0.00054262162 -10.845211 0 315800 -10.845211 -10.845211 2.9307036e-06 1.9512665e-06 1.246808e-05 -5.6272351e-06 -10.845211 0 315803 -10.845211 -10.845211 -5.1197266e-07 -5.1894839e-07 -3.6626476e-07 -6.5070483e-07 -10.845211 0 Loop time of 4.26271 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8451132082 -10.8452114484 -10.8452114484 Force two-norm initial, final = 0.040054 6.18902e-08 Force max component initial, final = 0.034302 1.83218e-08 Final line search alpha, max atom move = 0.5 9.16089e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6369 | 3.6369 | 3.6369 | 0.0 | 85.32 Neigh | 0.0054028 | 0.0054028 | 0.0054028 | 0.0 | 0.13 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 3.84 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.03 Other | | 0.455 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 315803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315803 -10.845959 -10.845959 -1.083079 4.5183616 -4.1090541 -3.6585444 -10.845959 0 315900 -10.845972 -10.845972 -0.18856551 -0.13009148 -0.12419576 -0.31140928 -10.845972 0 316000 -10.845973 -10.845973 -0.0024979898 -0.0011226656 -0.00099838821 -0.0053729156 -10.845973 0 316100 -10.845973 -10.845973 0.00055056379 0.0027455714 0.0032019024 -0.0042957824 -10.845973 0 316200 -10.845973 -10.845973 0.00036765698 0.00011566858 0.00029767247 0.0006896299 -10.845973 0 316300 -10.845973 -10.845973 5.2008417e-05 1.2190571e-05 5.8260725e-05 8.5573957e-05 -10.845973 0 316400 -10.845973 -10.845973 0.00014632955 0.00022502848 9.6340141e-05 0.00011762002 -10.845973 0 316409 -10.845973 -10.845973 -5.7163312e-05 1.0223147e-06 -2.6674258e-05 -0.00014583799 -10.845973 0 Loop time of 3.62881 on 1 procs for 606 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 = -10.845959287 -10.8459725749 -10.8459725749 Force two-norm initial, final = 0.0188911 4.77115e-07 Force max component initial, final = 0.0118642 3.82946e-07 Final line search alpha, max atom move = 1 3.82946e-07 Iterations, force evaluations = 606 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1076 | 3.1076 | 3.1076 | 0.0 | 85.64 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.06 Comm | 0.17603 | 0.17603 | 0.17603 | 0.0 | 4.85 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.03 Other | | 0.3416 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 316409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316409 -10.844072 -10.844072 2.6734707 3.073591 -2.9352659 7.8820871 -10.844072 0 316500 -10.844111 -10.844111 -0.050090065 -0.10952847 -0.012742334 -0.027999393 -10.844111 0 316600 -10.844111 -10.844111 -0.032911381 -0.022910692 -0.046948169 -0.028875283 -10.844111 0 316700 -10.844111 -10.844111 -0.0039267477 0.0050054406 -0.0034779749 -0.013307709 -10.844111 0 316800 -10.844112 -10.844112 0.023668936 0.012381408 0.035332594 0.023292805 -10.844112 0 316900 -10.844112 -10.844112 -0.032883671 -0.017980255 -0.040453496 -0.040217261 -10.844112 0 317000 -10.844112 -10.844112 0.021287486 0.023147084 0.018297578 0.022417797 -10.844112 0 317100 -10.844112 -10.844112 -0.0052158857 -0.0089571537 -0.0015640106 -0.0051264927 -10.844112 0 317200 -10.844112 -10.844112 -1.3627296e-06 -9.630327e-05 0.00085683166 -0.00076461658 -10.844112 0 317300 -10.844112 -10.844112 8.7718458e-05 6.8466783e-05 0.00013239177 6.2296824e-05 -10.844112 0 317400 -10.844112 -10.844112 2.8797858e-07 -6.0563362e-07 3.1984905e-07 1.1497203e-06 -10.844112 0 317466 -10.844112 -10.844112 -3.6916654e-10 8.765616e-10 -2.266164e-09 2.8210281e-10 -10.844112 0 Loop time of 6.36285 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8440717768 -10.8441115722 -10.8441115722 Force two-norm initial, final = 0.0240783 3.42752e-11 Force max component initial, final = 0.0206958 8.38796e-12 Final line search alpha, max atom move = 0.5 4.19398e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3512 | 5.3512 | 5.3512 | 0.0 | 84.10 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.35 Comm | 0.31879 | 0.31879 | 0.31879 | 0.0 | 5.01 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.022433 | 0.022433 | 0.022433 | 0.0 | 0.35 Other | | 0.6476 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 317466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317466 -10.839581 -10.839581 6.3628097 1.2458132 -1.6027084 19.445324 -10.839581 0 317500 -10.839769 -10.839769 0.25107896 0.21822025 0.25593612 0.2790805 -10.839769 0 317600 -10.839777 -10.839777 -0.27967409 -0.28729354 -0.22309722 -0.32863151 -10.839777 0 317700 -10.839779 -10.839779 -0.014411964 0.025051402 0.0067033281 -0.074990621 -10.839779 0 317800 -10.839779 -10.839779 0.13226454 0.22511427 0.23036988 -0.058690525 -10.839779 0 317900 -10.839779 -10.839779 0.01119972 0.019868377 0.018539927 -0.0048091446 -10.839779 0 318000 -10.839779 -10.839779 0.003587038 0.00053877551 0.0048755379 0.0053468007 -10.839779 0 318100 -10.839779 -10.839779 -0.0001300688 0.0015860844 0.00072586011 -0.0027021509 -10.839779 0 318200 -10.839779 -10.839779 -0.0014432273 -0.0010617652 -0.0042285014 0.00096058478 -10.839779 0 318300 -10.839779 -10.839779 0.00014371321 0.00017806661 0.0001220731 0.00013099994 -10.839779 0 318400 -10.839779 -10.839779 1.2541555e-06 -1.0704794e-05 2.2855051e-05 -8.3877912e-06 -10.839779 0 318500 -10.839779 -10.839779 -5.2913899e-06 -2.5784023e-06 -9.831975e-06 -3.4637926e-06 -10.839779 0 318523 -10.839779 -10.839779 5.7182887e-10 3.6269162e-09 -4.8117495e-10 -1.4302547e-09 -10.839779 0 Loop time of 6.41284 on 1 procs for 1057 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 = -10.8395813637 -10.8397793377 -10.8397793377 Force two-norm initial, final = 0.0526603 9.59652e-10 Force max component initial, final = 0.0510619 2.05764e-10 Final line search alpha, max atom move = 0.5 1.02882e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3018 | 5.3018 | 5.3018 | 0.0 | 82.68 Neigh | 0.063756 | 0.063756 | 0.063756 | 0.0 | 0.99 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 2.05 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.03 Other | | 0.9133 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 318523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318523 -10.833174 -10.833174 9.2452596 -0.69375103 -0.42398109 28.853511 -10.833174 0 318600 -10.833571 -10.833571 -1.5733345 -0.85112767 -1.6811173 -2.1877584 -10.833571 0 318700 -10.833583 -10.833583 -0.29200512 -0.38583222 -0.028227382 -0.46195575 -10.833583 0 318800 -10.833585 -10.833585 0.1056544 0.35612765 0.017776243 -0.05694068 -10.833585 0 318900 -10.833587 -10.833587 -0.11766367 -0.24220171 0.029670558 -0.14045986 -10.833587 0 319000 -10.833587 -10.833587 0.0040623346 0.0073803659 0.0033110146 0.0014956232 -10.833587 0 319100 -10.833587 -10.833587 -0.00091416971 -0.0018739825 -0.0046497537 0.0037812271 -10.833587 0 319150 -10.833587 -10.833587 -6.002703e-05 -2.1486261e-05 -7.2200791e-05 -8.6394038e-05 -10.833587 0 Loop time of 3.81673 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 = -10.8331737595 -10.833586613 -10.833586613 Force two-norm initial, final = 0.0777098 3.34566e-07 Force max component initial, final = 0.0757841 2.26894e-07 Final line search alpha, max atom move = 1 2.26894e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.31 | 3.31 | 3.31 | 0.0 | 86.72 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 1.14 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 2.20 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.57 Other | | 0.3573 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 319150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319150 -10.825757 -10.825757 11.007219 -2.3519772 0.40677163 34.966862 -10.825757 0 319200 -10.826327 -10.826327 0.069292791 -0.20281951 0.31384587 0.096852015 -10.826327 0 319300 -10.826342 -10.826342 -0.064234379 -0.20221292 0.11484134 -0.10533156 -10.826342 0 319400 -10.826342 -10.826342 -0.031943191 0.033646395 -0.070440006 -0.059035961 -10.826342 0 319500 -10.826342 -10.826342 -0.013346902 -0.018549074 0.0080353619 -0.029526995 -10.826342 0 319600 -10.826342 -10.826342 -0.00014010007 -0.00032969308 0.00013319794 -0.00022380508 -10.826342 0 319700 -10.826342 -10.826342 9.7143656e-06 1.7118937e-05 4.247228e-06 7.7769315e-06 -10.826342 0 319702 -10.826342 -10.826342 -1.7373893e-08 -1.5003101e-06 1.4778603e-06 -2.9671901e-08 -10.826342 0 Loop time of 3.3956 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 = -10.8257569311 -10.8263421046 -10.8263421046 Force two-norm initial, final = 0.0943027 9.88912e-09 Force max component initial, final = 0.0918716 3.94413e-09 Final line search alpha, max atom move = 1 3.94413e-09 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7529 | 2.7529 | 2.7529 | 0.0 | 81.07 Neigh | 0.068044 | 0.068044 | 0.068044 | 0.0 | 2.00 Comm | 0.1222 | 0.1222 | 0.1222 | 0.0 | 3.60 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.04194 | 0.04194 | 0.04194 | 0.0 | 1.24 Other | | 0.4104 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 319702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319702 -10.818154 -10.818154 11.800806 -3.2928714 0.98350199 37.711788 -10.818154 0 319800 -10.818797 -10.818797 -0.59328922 -1.3120163 0.88196789 -1.3498193 -10.818797 0 319900 -10.818814 -10.818814 0.29890357 -0.2437826 0.95727802 0.1832153 -10.818814 0 320000 -10.818816 -10.818816 0.30693279 0.32591921 0.52643116 0.068448017 -10.818816 0 320100 -10.818817 -10.818817 -0.099355901 -0.23643094 -0.057369552 -0.0042672138 -10.818817 0 320200 -10.818817 -10.818817 -0.030580318 -0.086316662 -0.067625282 0.06220099 -10.818817 0 320300 -10.818817 -10.818817 0.0071993884 0.012392369 0.0017992103 0.0074065863 -10.818817 0 320400 -10.818817 -10.818817 -0.00020279904 -0.0022397512 0.0012102126 0.00042114145 -10.818817 0 320500 -10.818817 -10.818817 -0.00047320296 -0.00071770123 -0.00022918614 -0.00047272151 -10.818817 0 320520 -10.818817 -10.818817 -9.5762844e-06 4.4696486e-05 -0.00015115442 7.772908e-05 -10.818817 0 Loop time of 4.99555 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8181544667 -10.8188172944 -10.8188172944 Force two-norm initial, final = 0.101831 5.01858e-07 Force max component initial, final = 0.0991248 3.97465e-07 Final line search alpha, max atom move = 1 3.97465e-07 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3171 | 4.3171 | 4.3171 | 0.0 | 86.42 Neigh | 0.048665 | 0.048665 | 0.048665 | 0.0 | 0.97 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 2.23 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.03 Other | | 0.5163 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 320520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320520 -10.81096 -10.81096 11.701295 -3.5954149 1.3071419 37.392158 -10.81096 0 320600 -10.811595 -10.811595 -0.028614368 0.051457336 -0.081502411 -0.05579803 -10.811595 0 320700 -10.811602 -10.811602 0.014016263 0.18713475 -0.21646901 0.071383054 -10.811602 0 320800 -10.811602 -10.811602 -0.0015245142 -0.030840661 0.0036463555 0.022620763 -10.811602 0 320900 -10.811602 -10.811602 -0.039885433 0.084010753 -0.067467188 -0.13619986 -10.811602 0 321000 -10.811602 -10.811602 -0.01267152 -0.015425028 -0.0028142419 -0.01977529 -10.811602 0 321100 -10.811602 -10.811602 8.743105e-05 -0.00045442352 0.00088394005 -0.00016722337 -10.811602 0 321141 -10.811602 -10.811602 6.1556866e-05 9.9382336e-05 9.391076e-06 7.5897185e-05 -10.811602 0 Loop time of 3.84353 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8109601312 -10.8116021647 -10.8116021647 Force two-norm initial, final = 0.101038 3.51878e-07 Force max component initial, final = 0.0983305 2.61505e-07 Final line search alpha, max atom move = 1 2.61505e-07 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2783 | 3.2783 | 3.2783 | 0.0 | 85.29 Neigh | 0.13874 | 0.13874 | 0.13874 | 0.0 | 3.61 Comm | 0.080436 | 0.080436 | 0.080436 | 0.0 | 2.09 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.041991 | 0.041991 | 0.041991 | 0.0 | 1.09 Other | | 0.3039 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 321141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321141 -10.804519 -10.804519 10.80716 -3.7484758 1.4258923 34.744063 -10.804519 0 321200 -10.805055 -10.805055 1.7106112 -1.5899455 1.0582846 5.6634946 -10.805055 0 321300 -10.805072 -10.805072 0.011047415 0.090692349 -0.13854699 0.080996888 -10.805072 0 321400 -10.805072 -10.805072 0.025931678 -0.0085547437 0.10504314 -0.018693357 -10.805072 0 321500 -10.805072 -10.805072 0.19845496 0.21767713 0.2057599 0.17192786 -10.805072 0 321600 -10.805072 -10.805072 0.0012675367 -0.0038405546 -0.00043513026 0.0080782949 -10.805072 0 321700 -10.805072 -10.805072 0.00048539257 -0.0037588047 0.006733371 -0.0015183886 -10.805072 0 321800 -10.805072 -10.805072 -0.00063741007 0.0016551333 -0.0011163634 -0.002451 -10.805072 0 321900 -10.805072 -10.805072 -0.00049458954 -0.001277352 -0.00010772369 -9.8692912e-05 -10.805072 0 322000 -10.805072 -10.805072 -0.00015125481 -0.00028764947 -0.00033735212 0.00017123717 -10.805072 0 322100 -10.805072 -10.805072 -0.00057447183 -0.00082434047 -0.0014834461 0.00058437106 -10.805072 0 322175 -10.805072 -10.805072 0.00019515015 0.00013527534 0.00014851655 0.00030165857 -10.805072 0 Loop time of 6.30085 on 1 procs for 1034 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 = -10.8045194674 -10.8050722146 -10.8050722146 Force two-norm initial, final = 0.0939929 1.21337e-06 Force max component initial, final = 0.091411 7.93634e-07 Final line search alpha, max atom move = 1 7.93634e-07 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2806 | 5.2806 | 5.2806 | 0.0 | 83.81 Neigh | 0.093538 | 0.093538 | 0.093538 | 0.0 | 1.48 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 2.47 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.03 Other | | 0.7685 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 322175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322175 -10.799012 -10.799012 9.5055602 -3.6334865 1.3989159 30.751251 -10.799012 0 322200 -10.799399 -10.799399 -1.7806107 -2.3659937 -0.96039494 -2.0154433 -10.799399 0 322300 -10.799446 -10.799446 -0.0068456928 -0.02987747 0.009952381 -0.00061198888 -10.799446 0 322400 -10.799446 -10.799446 -0.011503964 -0.058575855 0.053651085 -0.029587123 -10.799446 0 322500 -10.799446 -10.799446 -0.0062656828 -0.0036477408 0.005171763 -0.020321071 -10.799446 0 322600 -10.799446 -10.799446 -0.0017248979 -0.0018766394 -0.012822793 0.0095247387 -10.799446 0 322700 -10.799446 -10.799446 0.0021174034 0.0039106478 0.0020264812 0.00041508118 -10.799446 0 322800 -10.799446 -10.799446 -1.5240822e-05 -1.1722056e-05 -1.5417215e-05 -1.8583195e-05 -10.799446 0 322805 -10.799446 -10.799446 4.4025975e-05 2.941532e-05 -1.3669769e-05 0.00011633237 -10.799446 0 Loop time of 3.89844 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7990118996 -10.7994461906 -10.7994461906 Force two-norm initial, final = 0.0832832 3.18425e-07 Force max component initial, final = 0.0809439 3.06207e-07 Final line search alpha, max atom move = 1 3.06207e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2678 | 3.2678 | 3.2678 | 0.0 | 83.82 Neigh | 0.093782 | 0.093782 | 0.093782 | 0.0 | 2.41 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 2.59 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.03 Other | | 0.4342 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 322805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322805 -10.794504 -10.794504 7.8321545 -3.3567785 1.1464889 25.706753 -10.794504 0 322900 -10.794803 -10.794803 0.19889775 -0.25188315 0.56045538 0.28812101 -10.794803 0 323000 -10.794807 -10.794807 0.15590599 0.10391572 0.28074714 0.08305511 -10.794807 0 323100 -10.794809 -10.794809 0.27745975 0.41019171 0.27682499 0.14536254 -10.794809 0 323200 -10.794812 -10.794812 -0.023439777 -0.012815983 -0.014448403 -0.043054945 -10.794812 0 323300 -10.794812 -10.794812 0.011289529 0.024779463 0.0085192538 0.00056986856 -10.794812 0 323400 -10.794812 -10.794812 0.0054596601 0.0017526947 0.0097567796 0.004869506 -10.794812 0 323500 -10.794812 -10.794812 -7.215832e-05 -0.00022024603 0.00014820083 -0.00014442976 -10.794812 0 323527 -10.794812 -10.794812 -1.8720296e-06 1.3316245e-05 -1.8369186e-05 -5.6314717e-07 -10.794812 0 Loop time of 4.39452 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.794503972 -10.7948119174 -10.7948119174 Force two-norm initial, final = 0.069732 1.588e-07 Force max component initial, final = 0.0676949 4.8388e-08 Final line search alpha, max atom move = 0.5 2.4194e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7357 | 3.7357 | 3.7357 | 0.0 | 85.01 Neigh | 0.048062 | 0.048062 | 0.048062 | 0.0 | 1.09 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 4.12 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.03 Other | | 0.4278 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323527 -10.790954 -10.790954 5.8601728 -3.1914695 0.73074411 20.041244 -10.790954 0 323600 -10.791146 -10.791146 0.23083839 0.13985715 0.34044381 0.21221421 -10.791146 0 323700 -10.791147 -10.791147 -0.0066587439 0.011344209 -0.014935629 -0.016384812 -10.791147 0 323800 -10.791147 -10.791147 -0.0044752948 -0.0056434864 -0.009217961 0.0014355631 -10.791147 0 323900 -10.791147 -10.791147 0.0085766896 0.018640012 0.00061054223 0.0064795149 -10.791147 0 324000 -10.791147 -10.791147 -0.00054630648 -0.00095254462 2.0763571e-05 -0.00070713839 -10.791147 0 324100 -10.791147 -10.791147 -4.5275581e-06 -1.760466e-05 3.4213114e-06 6.0067447e-07 -10.791147 0 324200 -10.791147 -10.791147 1.5448139e-06 2.3453005e-06 9.5247539e-07 1.3366657e-06 -10.791147 0 324229 -10.791147 -10.791147 2.9225767e-08 4.2596781e-08 1.8575604e-08 2.6504915e-08 -10.791147 0 Loop time of 4.24909 on 1 procs for 702 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.790954276 -10.7911474618 -10.7911474618 Force two-norm initial, final = 0.0545959 1.93153e-10 Force max component initial, final = 0.0527951 1.12251e-10 Final line search alpha, max atom move = 1 1.12251e-10 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7064 | 3.7064 | 3.7064 | 0.0 | 87.23 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 0.66 Comm | 0.1804 | 0.1804 | 0.1804 | 0.0 | 4.25 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.03 Other | | 0.3327 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 324229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324229 -10.788299 -10.788299 4.1710444 -2.4905573 0.44575068 14.55794 -10.788299 0 324300 -10.788405 -10.788405 1.2238023 1.5569621 0.194068 1.9203768 -10.788405 0 324400 -10.788406 -10.788406 0.018224612 0.037893544 0.019266005 -0.0024857137 -10.788406 0 324500 -10.788406 -10.788406 0.00370268 -0.0015717952 0.010114074 0.0025657613 -10.788406 0 324600 -10.788406 -10.788406 0.00052281408 0.00023829868 0.00018803398 0.0011421096 -10.788406 0 324700 -10.788406 -10.788406 0.00049810811 0.00032376775 0.00076597856 0.00040457803 -10.788406 0 324754 -10.788406 -10.788406 6.2668637e-05 -0.00014997805 0.00020095116 0.00013703281 -10.788406 0 Loop time of 3.17892 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 = -10.7882992978 -10.7884056451 -10.7884056451 Force two-norm initial, final = 0.0397626 8.02032e-07 Force max component initial, final = 0.0383613 5.2962e-07 Final line search alpha, max atom move = 1 5.2962e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8253 | 2.8253 | 2.8253 | 0.0 | 88.88 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.78 Comm | 0.071689 | 0.071689 | 0.071689 | 0.0 | 2.26 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.03 Other | | 0.256 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 324754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324754 -10.786521 -10.786521 2.7136734 -1.5193655 0.26968686 9.3906989 -10.786521 0 324800 -10.786567 -10.786567 -0.17001039 -0.17639328 -0.64374899 0.31011111 -10.786567 0 324900 -10.786568 -10.786568 0.065392198 0.072231117 0.017217265 0.10672821 -10.786568 0 325000 -10.786568 -10.786568 -0.018266331 -0.079650873 -0.016358939 0.04121082 -10.786568 0 325100 -10.786568 -10.786568 -0.010539426 -0.033364844 0.07613318 -0.074386614 -10.786568 0 325200 -10.786568 -10.786568 0.010147818 0.0036672864 0.016981027 0.0097951419 -10.786568 0 325300 -10.786568 -10.786568 -0.0014329047 -0.0075865819 -0.0018221036 0.0051099714 -10.786568 0 325400 -10.786568 -10.786568 -0.0002520938 0.0054123882 -0.0034849347 -0.0026837349 -10.786568 0 325493 -10.786568 -10.786568 -0.0019284011 -0.0039305205 -0.0006887896 -0.0011658933 -10.786568 0 Loop time of 4.44772 on 1 procs for 739 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 = -10.7865209058 -10.7865679152 -10.7865679152 Force two-norm initial, final = 0.0256491 1.12802e-05 Force max component initial, final = 0.0247504 1.0361e-05 Final line search alpha, max atom move = 1 1.0361e-05 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7848 | 3.7848 | 3.7848 | 0.0 | 85.10 Neigh | 0.024697 | 0.024697 | 0.024697 | 0.0 | 0.56 Comm | 0.17741 | 0.17741 | 0.17741 | 0.0 | 3.99 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.03 Other | | 0.459 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 325493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325493 -10.785628 -10.785628 1.2064572 -0.79788304 0.080756237 4.3364983 -10.785628 0 325500 -10.785636 -10.785636 -0.14010569 -0.16000512 -0.17220161 -0.08811035 -10.785636 0 325600 -10.78564 -10.78564 -0.011195971 -0.011498777 -0.017866605 -0.0042225314 -10.78564 0 325700 -10.78564 -10.78564 0.0052089804 0.010566746 0.0089251629 -0.0038649673 -10.78564 0 325800 -10.78564 -10.78564 -0.0019590026 -0.0020763911 -0.0018814599 -0.0019191568 -10.78564 0 325900 -10.78564 -10.78564 0.0014522288 0.0019876551 0.0016464243 0.0007226069 -10.78564 0 326000 -10.78564 -10.78564 0.0016920216 0.0027792368 0.00073414266 0.0015626853 -10.78564 0 326100 -10.78564 -10.78564 0.00068109267 0.0014731769 0.00053070419 3.9396906e-05 -10.78564 0 326159 -10.78564 -10.78564 0.00023994174 0.00088650189 -0.00019853468 3.1858013e-05 -10.78564 0 Loop time of 4.00544 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7856276473 -10.7856395454 -10.7856395454 Force two-norm initial, final = 0.0119421 2.43753e-06 Force max component initial, final = 0.011431 2.33699e-06 Final line search alpha, max atom move = 1 2.33699e-06 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3881 | 3.3881 | 3.3881 | 0.0 | 84.59 Neigh | 0.018575 | 0.018575 | 0.018575 | 0.0 | 0.46 Comm | 0.14598 | 0.14598 | 0.14598 | 0.0 | 3.64 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.54 Other | | 0.4309 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 326159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326159 -10.785636 -10.785636 -0.26981797 -0.23239367 -0.04664472 -0.53041553 -10.785636 0 326200 -10.785636 -10.785636 0.024054771 0.024154514 0.067748484 -0.019738686 -10.785636 0 326300 -10.785636 -10.785636 0.015109471 0.018159719 -0.0028151371 0.029983832 -10.785636 0 326400 -10.785636 -10.785636 0.0018494489 -0.0028336102 0.0074061364 0.00097582056 -10.785636 0 326417 -10.785636 -10.785636 -0.00028636973 -2.1124831e-05 0.0007262284 -0.0015642128 -10.785636 0 Loop time of 1.5323 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7856355263 -10.7856364762 -10.7856364762 Force two-norm initial, final = 0.00169955 6.10483e-06 Force max component initial, final = 0.00139827 4.12353e-06 Final line search alpha, max atom move = 1 4.12353e-06 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045844 | 0.045844 | 0.045844 | 0.0 | 2.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.020865 | 0.020865 | 0.020865 | 0.0 | 1.36 Other | | 0.0891 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326417 -10.786544 -10.786544 -1.6653409 0.30429484 -0.14097297 -5.1593446 -10.786544 0 326500 -10.786556 -10.786556 0.038527081 0.070123964 0.30264614 -0.25718886 -10.786556 0 326600 -10.786556 -10.786556 -0.16380641 -0.31729061 -0.16177741 -0.012351196 -10.786556 0 326700 -10.786557 -10.786557 0.019768362 0.1066236 -0.042253609 -0.0050649063 -10.786557 0 326800 -10.786557 -10.786557 0.02266634 0.034129939 0.010081121 0.02378796 -10.786557 0 326900 -10.786557 -10.786557 0.0025068831 0.002121069 0.0030435364 0.002356044 -10.786557 0 326958 -10.786557 -10.786557 9.1033041e-05 0.00015498123 3.2035463e-06 0.00011491435 -10.786557 0 Loop time of 3.23265 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 = -10.7865437582 -10.7865567895 -10.7865567895 Force two-norm initial, final = 0.0138837 5.39394e-07 Force max component initial, final = 0.0136008 4.0852e-07 Final line search alpha, max atom move = 1 4.0852e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8633 | 2.8633 | 2.8633 | 0.0 | 88.57 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.03 Comm | 0.055875 | 0.055875 | 0.055875 | 0.0 | 1.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.03 Other | | 0.3112 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326958 -10.788331 -10.788331 -2.9173433 1.0386969 -0.25949137 -9.5312353 -10.788331 0 327000 -10.788376 -10.788376 0.29955926 0.31515576 0.51547489 0.068047131 -10.788376 0 327100 -10.788377 -10.788377 0.025265839 0.11656559 0.12256743 -0.1633355 -10.788377 0 327200 -10.788377 -10.788377 0.0037446437 -0.0016273727 -0.010800087 0.023661391 -10.788377 0 327300 -10.788378 -10.788378 -0.0048253175 -0.0091571696 0.035535879 -0.040854662 -10.788378 0 327400 -10.788378 -10.788378 0.00021248531 0.0004878115 0.00014283174 6.8127007e-06 -10.788378 0 327500 -10.788378 -10.788378 -9.0218061e-06 -1.1522938e-05 2.910361e-06 -1.8452842e-05 -10.788378 0 327600 -10.788378 -10.788378 -6.9662022e-08 -1.0660018e-07 -7.2187572e-07 6.1948984e-07 -10.788378 0 327700 -10.788378 -10.788378 -2.3201066e-09 -3.6713863e-09 -5.1678455e-09 1.878912e-09 -10.788378 0 327710 -10.788378 -10.788378 -5.3992895e-11 2.0777892e-09 1.3852166e-09 -3.6249845e-09 -10.788378 0 Loop time of 4.47518 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.788331358 -10.7883775499 -10.7883775499 Force two-norm initial, final = 0.0257822 1.25902e-11 Force max component initial, final = 0.0251237 9.55521e-12 Final line search alpha, max atom move = 1 9.55521e-12 Iterations, force evaluations = 752 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8373 | 3.8373 | 3.8373 | 0.0 | 85.75 Neigh | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.05 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 2.33 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.038182 | 0.038182 | 0.038182 | 0.0 | 0.85 Other | | 0.4932 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 327710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327710 -10.790985 -10.790985 -4.0295305 2.0249014 -0.37232979 -13.741163 -10.790985 0 327800 -10.79108 -10.79108 -0.16938371 -0.33104494 -0.26844079 0.091334584 -10.79108 0 327900 -10.791082 -10.791082 0.23681139 0.36570882 0.16894032 0.17578502 -10.791082 0 328000 -10.791083 -10.791083 -0.12524599 -0.13510137 -0.36120582 0.12056922 -10.791083 0 328100 -10.791084 -10.791084 0.025019299 0.069835179 -0.022245136 0.027467853 -10.791084 0 328200 -10.791084 -10.791084 0.0026544081 0.014432123 -0.0068860366 0.000417138 -10.791084 0 328300 -10.791084 -10.791084 -0.0014457232 0.004224628 -0.0061590351 -0.0024027624 -10.791084 0 328400 -10.791084 -10.791084 -0.00092418617 0.0010209711 -0.0021974049 -0.0015961248 -10.791084 0 328500 -10.791084 -10.791084 -0.00049452874 -0.0012496953 -0.00055200797 0.000318117 -10.791084 0 328547 -10.791084 -10.791084 -8.5096561e-07 2.3659129e-07 -1.8219073e-06 -9.6758086e-07 -10.791084 0 Loop time of 5.04851 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7909848386 -10.7910837734 -10.7910837734 Force two-norm initial, final = 0.037362 8.24122e-09 Force max component initial, final = 0.0362155 4.80082e-09 Final line search alpha, max atom move = 0.5 2.40041e-09 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.346 | 4.346 | 4.346 | 0.0 | 86.09 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 0.97 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 4.40 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.44 Other | | 0.4094 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328547 -10.794517 -10.794517 -5.2697745 2.8467424 -0.60332188 -18.052744 -10.794517 0 328600 -10.794685 -10.794685 -0.78456018 -0.98959668 -2.1681635 0.80407969 -10.794685 0 328700 -10.794691 -10.794691 -0.0043755196 -0.029872126 0.026795265 -0.010049698 -10.794691 0 328800 -10.794691 -10.794691 -0.0012666495 0.0050472275 -0.0039392456 -0.0049079303 -10.794691 0 328900 -10.794691 -10.794691 -0.00063011821 -0.034193781 0.027904692 0.0043987336 -10.794691 0 329000 -10.794691 -10.794691 -0.0014045699 -0.008196959 -0.0048862774 0.0088695268 -10.794691 0 329100 -10.794691 -10.794691 0.00034578222 0.00053806636 0.00076790561 -0.00026862532 -10.794691 0 329120 -10.794691 -10.794691 8.0201352e-05 -0.00052002825 -0.0002427094 0.0010033417 -10.794691 0 Loop time of 3.48749 on 1 procs for 573 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 = -10.7945172698 -10.7946910886 -10.7946910886 Force two-norm initial, final = 0.049163 3.06474e-06 Force max component initial, final = 0.0475689 2.64383e-06 Final line search alpha, max atom move = 1 2.64383e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7575 | 2.7575 | 2.7575 | 0.0 | 79.07 Neigh | 0.087146 | 0.087146 | 0.087146 | 0.0 | 2.50 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 4.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.62 Other | | 0.4697 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 329120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329120 -10.798971 -10.798971 -6.8088239 3.0832469 -1.0256307 -22.484088 -10.798971 0 329200 -10.799239 -10.799239 0.4522963 1.4761072 -0.054478931 -0.064739384 -10.799239 0 329300 -10.799243 -10.799243 -0.14832337 -0.2355627 -0.062524195 -0.14688321 -10.799243 0 329400 -10.799244 -10.799244 -0.17138295 -0.09969819 -0.25733459 -0.15711608 -10.799244 0 329500 -10.799244 -10.799244 -0.014293637 0.062438391 -0.10397937 -0.0013399287 -10.799244 0 329600 -10.799244 -10.799244 -0.0095075222 0.015337877 -0.032582421 -0.011278022 -10.799244 0 329700 -10.799244 -10.799244 -0.0052789579 0.018527548 -0.019648348 -0.014716074 -10.799244 0 329800 -10.799244 -10.799244 -0.0023114857 0.0042475915 -0.0084006348 -0.0027814137 -10.799244 0 329900 -10.799244 -10.799244 -0.0014299057 -0.0012491694 -0.0022620813 -0.00077846633 -10.799244 0 330000 -10.799244 -10.799244 -0.0015921593 -0.0023111751 -0.0015709954 -0.00089430737 -10.799244 0 330100 -10.799244 -10.799244 -0.0012217572 7.0220818e-05 -0.00042260981 -0.0033128826 -10.799244 0 330200 -10.799244 -10.799244 0.0017047525 0.00079024652 0.00064646464 0.0036775464 -10.799244 0 330252 -10.799244 -10.799244 -1.6410333e-05 -3.6046634e-05 -2.1407836e-05 8.2234719e-06 -10.799244 0 Loop time of 6.84111 on 1 procs for 1132 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 = -10.7989713894 -10.7992440401 -10.7992440401 Force two-norm initial, final = 0.0610667 1.3942e-07 Force max component initial, final = 0.0592291 9.49174e-08 Final line search alpha, max atom move = 1 9.49174e-08 Iterations, force evaluations = 1132 2261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8761 | 5.8761 | 5.8761 | 0.0 | 85.89 Neigh | 0.08945 | 0.08945 | 0.08945 | 0.0 | 1.31 Comm | 0.28554 | 0.28554 | 0.28554 | 0.0 | 4.17 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.022762 | 0.022762 | 0.022762 | 0.0 | 0.33 Other | | 0.567 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 330252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330252 -10.804381 -10.804381 -8.2072742 3.2101403 -1.2746367 -26.557326 -10.804381 0 330300 -10.804736 -10.804736 0.10671698 1.0818672 0.43292821 -1.1946445 -10.804736 0 330400 -10.804756 -10.804756 0.55008254 0.88032614 -0.54279241 1.3127139 -10.804756 0 330500 -10.804764 -10.804764 -0.46192787 -0.37913539 -0.43041077 -0.57623745 -10.804764 0 330600 -10.804765 -10.804765 0.15324416 0.12641424 0.34377044 -0.010452191 -10.804765 0 330700 -10.804766 -10.804766 0.011744491 0.018096201 0.0072821665 0.0098551048 -10.804766 0 330800 -10.804766 -10.804766 0.00085887422 -0.042764869 0.028306392 0.0170351 -10.804766 0 330900 -10.804766 -10.804766 -0.00339591 -0.002774858 -0.0044463 -0.0029665719 -10.804766 0 330987 -10.804766 -10.804766 1.5570016e-06 3.9109935e-05 -7.686169e-05 4.2422759e-05 -10.804766 0 Loop time of 4.43424 on 1 procs for 735 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8043812918 -10.8047656384 -10.8047656384 Force two-norm initial, final = 0.0719799 4.22091e-07 Force max component initial, final = 0.0699344 2.02331e-07 Final line search alpha, max atom move = 0.5 1.01165e-07 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7491 | 3.7491 | 3.7491 | 0.0 | 84.55 Neigh | 0.031335 | 0.031335 | 0.031335 | 0.0 | 0.71 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 4.83 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.03 Other | | 0.4379 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 330987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330987 -10.81069 -10.81069 -9.27969 3.1823104 -1.245107 -29.776273 -10.81069 0 331000 -10.811083 -10.811083 -2.2716953 -0.41790095 -3.8154185 -2.5817663 -10.811083 0 331100 -10.811178 -10.811178 -0.068387231 0.020875026 -0.1478959 -0.078140818 -10.811178 0 331200 -10.81118 -10.81118 -0.041132968 -0.040619633 -0.047013553 -0.035765718 -10.81118 0 331300 -10.81118 -10.81118 -0.0051503607 -0.012805537 -0.009816098 0.0071705528 -10.81118 0 331400 -10.81118 -10.81118 -0.0022094903 0.0031287012 0.00066505025 -0.010422222 -10.81118 0 331500 -10.81118 -10.81118 0.0018353754 -0.004709247 0.0039153779 0.0062999955 -10.81118 0 331583 -10.81118 -10.81118 0.00011280326 -1.8722119e-05 -0.00057536797 0.00093249988 -10.81118 0 Loop time of 3.64971 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 = -10.8106898419 -10.8111798203 -10.8111798203 Force two-norm initial, final = 0.0805678 2.98867e-06 Force max component initial, final = 0.0783783 2.45464e-06 Final line search alpha, max atom move = 1 2.45464e-06 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0972 | 3.0972 | 3.0972 | 0.0 | 84.86 Neigh | 0.052533 | 0.052533 | 0.052533 | 0.0 | 1.44 Comm | 0.062947 | 0.062947 | 0.062947 | 0.0 | 1.72 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.4356 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 331583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331583 -10.817705 -10.817705 -9.8827816 3.1013946 -1.0484941 -31.701245 -10.817705 0 331600 -10.818165 -10.818165 -4.4546659 -2.9455859 -5.4865836 -4.9318283 -10.818165 0 331700 -10.81827 -10.81827 0.13288377 0.0027998114 -0.078894126 0.47474562 -10.81827 0 331800 -10.818271 -10.818271 -0.042200821 0.04860801 -0.041887079 -0.1333234 -10.818271 0 331900 -10.818271 -10.818271 0.012361394 -0.077585019 0.061172363 0.053496837 -10.818271 0 332000 -10.818271 -10.818271 0.072902973 0.13471566 0.043753759 0.040239506 -10.818271 0 332100 -10.818271 -10.818271 0.00027184239 7.9747163e-05 0.00035664036 0.00037913965 -10.818271 0 332200 -10.818271 -10.818271 6.1244892e-05 0.00012267293 -9.4613311e-05 0.00015567506 -10.818271 0 332289 -10.818271 -10.818271 2.3118116e-09 -5.3888988e-08 4.1570751e-08 1.9253671e-08 -10.818271 0 Loop time of 4.31518 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8177049189 -10.8182711505 -10.8182711505 Force two-norm initial, final = 0.085704 5.79894e-09 Force max component initial, final = 0.083407 1.01644e-09 Final line search alpha, max atom move = 0.5 5.08219e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5144 | 3.5144 | 3.5144 | 0.0 | 81.44 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 2.71 Comm | 0.1653 | 0.1653 | 0.1653 | 0.0 | 3.83 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.03 Other | | 0.5168 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 332289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332289 -10.825079 -10.825079 -9.946253 2.9003842 -0.72997848 -32.009165 -10.825079 0 332300 -10.825532 -10.825532 2.8247811 -11.43851 2.1340033 17.77885 -10.825532 0 332400 -10.825664 -10.825664 -0.36122117 -0.22848732 0.3174448 -1.172621 -10.825664 0 332500 -10.825667 -10.825667 0.25169685 0.16927232 0.1047851 0.48103313 -10.825667 0 332600 -10.825667 -10.825667 0.00033009357 0.034826293 -0.014271888 -0.019564124 -10.825667 0 332700 -10.825667 -10.825667 -0.00044211059 -8.1970406e-06 0.0012122523 -0.0025303871 -10.825667 0 332800 -10.825667 -10.825667 0.00022176337 -4.6914822e-05 0.0008700883 -0.00015788337 -10.825667 0 332855 -10.825667 -10.825667 0.00064853489 0.00038417515 0.00055351541 0.0010079141 -10.825667 0 Loop time of 3.51559 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 = -10.8250794663 -10.8256673073 -10.8256673073 Force two-norm initial, final = 0.0864929 3.20679e-06 Force max component initial, final = 0.0841774 2.65081e-06 Final line search alpha, max atom move = 1 2.65081e-06 Iterations, force evaluations = 566 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8693 | 2.8693 | 2.8693 | 0.0 | 81.62 Neigh | 0.18615 | 0.18615 | 0.18615 | 0.0 | 5.29 Comm | 0.079371 | 0.079371 | 0.079371 | 0.0 | 2.26 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.61 Other | | 0.3591 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 51 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 : 332855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332855 -10.832273 -10.832273 -9.426527 2.1381399 -0.24154915 -30.176172 -10.832273 0 332900 -10.832759 -10.832759 1.1817901 0.80311849 3.1478968 -0.40564494 -10.832759 0 333000 -10.832797 -10.832797 -0.092723081 -0.69359272 0.38803855 0.027384928 -10.832797 0 333100 -10.832801 -10.832801 -0.12281355 -0.068839554 -0.31554607 0.015944968 -10.832801 0 333200 -10.832803 -10.832803 0.29167555 0.57594585 0.15240177 0.14667904 -10.832803 0 333300 -10.832804 -10.832804 0.0083630834 0.011371472 0.0068348746 0.0068829039 -10.832804 0 333400 -10.832804 -10.832804 -0.0020998092 0.0092241561 -0.0033843656 -0.012139218 -10.832804 0 333500 -10.832804 -10.832804 -0.00080173117 -0.00090699238 -0.0011556843 -0.00034251678 -10.832804 0 333600 -10.832804 -10.832804 -0.00010945635 -0.00022695562 -3.9070769e-05 -6.2342655e-05 -10.832804 0 333619 -10.832804 -10.832804 -1.1301293e-06 -2.3363906e-07 -5.6024326e-06 2.4456839e-06 -10.832804 0 Loop time of 4.72146 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8322733262 -10.8328041131 -10.8328041131 Force two-norm initial, final = 0.0814382 3.45512e-08 Force max component initial, final = 0.0793208 1.47213e-08 Final line search alpha, max atom move = 0.5 7.36063e-09 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7753 | 3.7753 | 3.7753 | 0.0 | 79.96 Neigh | 0.15107 | 0.15107 | 0.15107 | 0.0 | 3.20 Comm | 0.22931 | 0.22931 | 0.22931 | 0.0 | 4.86 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.03 Other | | 0.564 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333619 -10.838554 -10.838554 -8.1836036 0.75568641 0.42639853 -25.732896 -10.838554 0 333700 -10.838937 -10.838937 0.12751431 0.37178092 -0.28742474 0.29818676 -10.838937 0 333800 -10.838941 -10.838941 0.28897544 0.5254956 0.28500565 0.05642506 -10.838941 0 333900 -10.838943 -10.838943 -0.0034216229 0.032105868 0.11022947 -0.15260021 -10.838943 0 334000 -10.838944 -10.838944 0.19212847 0.15087752 -0.056545633 0.48205354 -10.838944 0 334100 -10.838944 -10.838944 0.0016181429 -0.0030138501 0.0047863368 0.0030819421 -10.838944 0 334200 -10.838944 -10.838944 -0.002592547 -0.0046622206 -2.552123e-05 -0.0030898992 -10.838944 0 334300 -10.838944 -10.838944 0.0040743321 0.0013438067 0.0062834818 0.0045957077 -10.838944 0 334400 -10.838944 -10.838944 0.00010983173 9.2342226e-05 7.8972027e-05 0.00015818094 -10.838944 0 334447 -10.838944 -10.838944 -1.1224648e-05 -5.4199795e-05 -0.00012155282 0.00014207867 -10.838944 0 Loop time of 5.01971 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.838554042 -10.8389442749 -10.8389442749 Force two-norm initial, final = 0.0693488 5.36039e-07 Force max component initial, final = 0.0676133 3.73347e-07 Final line search alpha, max atom move = 1 3.73347e-07 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2862 | 4.2862 | 4.2862 | 0.0 | 85.39 Neigh | 0.077123 | 0.077123 | 0.077123 | 0.0 | 1.54 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 2.56 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.03 Other | | 0.5258 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334447 -10.843097 -10.843097 -6.0063044 -1.0082297 1.3752975 -18.385981 -10.843097 0 334500 -10.843271 -10.843271 -0.70552021 0.78921529 -0.37212678 -2.5336492 -10.843271 0 334600 -10.843292 -10.843292 0.56816058 1.1111598 0.19240017 0.40092175 -10.843292 0 334700 -10.843297 -10.843297 -0.1103569 -0.25273381 -0.35936445 0.28102755 -10.843297 0 334800 -10.843298 -10.843298 0.03960448 -0.31131077 0.68627588 -0.25615167 -10.843298 0 334900 -10.843298 -10.843298 -0.00041457451 -0.0066675465 0.0037439883 0.0016798348 -10.843298 0 335000 -10.843298 -10.843298 -3.8632908e-05 0.0003602622 -7.1061534e-05 -0.00040509939 -10.843298 0 335059 -10.843298 -10.843298 0.00024935975 0.00068079719 0.00044276971 -0.00037548763 -10.843298 0 Loop time of 3.69604 on 1 procs for 612 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 = -10.8430973101 -10.8432983472 -10.8432983472 Force two-norm initial, final = 0.049753 2.35552e-06 Force max component initial, final = 0.0482928 1.78765e-06 Final line search alpha, max atom move = 1 1.78765e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0119 | 3.0119 | 3.0119 | 0.0 | 81.49 Neigh | 0.044066 | 0.044066 | 0.044066 | 0.0 | 1.19 Comm | 0.17313 | 0.17313 | 0.17313 | 0.0 | 4.68 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.03 Other | | 0.4655 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335059 -10.845199 -10.845199 -2.8544383 -2.8368939 2.6684808 -8.3949019 -10.845199 0 335100 -10.84524 -10.84524 0.69892877 1.54783 0.40692566 0.14203066 -10.84524 0 335200 -10.845245 -10.845245 -0.035659062 -0.12452148 -0.01673124 0.034275539 -10.845245 0 335300 -10.845246 -10.845246 0.022101585 0.035586926 0.00095511189 0.029762717 -10.845246 0 335400 -10.845246 -10.845246 0.0053201612 0.00077942843 0.016570022 -0.001388967 -10.845246 0 335500 -10.845246 -10.845246 0.0040631777 0.0056182811 0.0034961626 0.0030750894 -10.845246 0 335600 -10.845246 -10.845246 3.1033716e-05 5.9342339e-05 2.5594928e-05 8.1638821e-06 -10.845246 0 335646 -10.845246 -10.845246 1.1071143e-05 3.8423562e-06 8.038347e-06 2.1332725e-05 -10.845246 0 Loop time of 3.50997 on 1 procs for 587 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 = -10.8451990054 -10.8452456126 -10.8452456126 Force two-norm initial, final = 0.0248991 6.46965e-08 Force max component initial, final = 0.0220448 5.60208e-08 Final line search alpha, max atom move = 1 5.60208e-08 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0247 | 3.0247 | 3.0247 | 0.0 | 86.18 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 0.70 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 3.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.61 Other | | 0.316 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335646 -10.844588 -10.844588 0.74250318 -4.5309439 4.0258026 2.7326508 -10.844588 0 335700 -10.844597 -10.844597 -0.073910867 -0.086170815 -0.26070487 0.12514309 -10.844597 0 335800 -10.844598 -10.844598 -0.043566576 0.090498233 -0.04984305 -0.17135491 -10.844598 0 335900 -10.844598 -10.844598 -0.050161698 -0.054305513 0.070317721 -0.1664973 -10.844598 0 336000 -10.844599 -10.844599 0.012885913 0.0081646817 0.014611187 0.01588187 -10.844599 0 336100 -10.844599 -10.844599 0.015159743 0.021651685 -2.2884205e-05 0.023850428 -10.844599 0 336200 -10.844599 -10.844599 -0.0018501455 -0.0077215688 -0.01241121 0.014582343 -10.844599 0 336300 -10.844599 -10.844599 -0.00012253592 -0.0002001137 -8.1204956e-05 -8.6289106e-05 -10.844599 0 336352 -10.844599 -10.844599 -2.0577209e-08 -1.1263739e-07 1.785805e-07 -1.2767474e-07 -10.844599 0 Loop time of 4.2344 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8445882906 -10.8445985784 -10.8445985784 Force two-norm initial, final = 0.0176241 4.31434e-08 Force max component initial, final = 0.0118968 1.12379e-08 Final line search alpha, max atom move = 0.5 5.61897e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7147 | 3.7147 | 3.7147 | 0.0 | 87.73 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.03 Comm | 0.14302 | 0.14302 | 0.14302 | 0.0 | 3.38 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.49 Modify | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.42 Other | | 0.3372 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336352 -10.841602 -10.841602 4.0464138 -5.8083185 5.1158404 12.831719 -10.841602 0 336400 -10.841688 -10.841688 -0.94428404 -0.56439111 -1.3824585 -0.88600246 -10.841688 0 336500 -10.841694 -10.841694 -0.017807496 -0.018658239 0.0018250289 -0.036589278 -10.841694 0 336600 -10.841694 -10.841694 -0.0052598258 -0.0077615678 -0.0049085 -0.0031094097 -10.841694 0 336700 -10.841694 -10.841694 -0.0037361436 -0.0040039562 0.0010204038 -0.0082248784 -10.841694 0 336800 -10.841694 -10.841694 -0.00010899969 -0.00011053106 -4.7576758e-05 -0.00016889126 -10.841694 0 336900 -10.841694 -10.841694 1.22454e-05 4.4536302e-06 4.4656241e-05 -1.2373671e-05 -10.841694 0 337000 -10.841694 -10.841694 1.357126e-07 -4.0273361e-07 1.6268687e-06 -8.1699729e-07 -10.841694 0 337058 -10.841694 -10.841694 9.8231426e-10 2.5396613e-09 1.6014301e-09 -1.1941486e-09 -10.841694 0 Loop time of 4.22115 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8416015767 -10.8416937651 -10.8416937651 Force two-norm initial, final = 0.040107 2.10084e-10 Force max component initial, final = 0.0336931 4.12924e-11 Final line search alpha, max atom move = 0.5 2.06462e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6965 | 3.6965 | 3.6965 | 0.0 | 87.57 Neigh | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.05 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.03 Other | | 0.4183 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 337058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337058 -10.83701 -10.83701 6.4600302 -6.4955896 5.6800559 20.195624 -10.83701 0 337100 -10.837215 -10.837215 0.10741224 0.53652542 0.19513568 -0.40942438 -10.837215 0 337200 -10.837222 -10.837222 -0.085553765 -0.26733696 -0.19726002 0.20793569 -10.837222 0 337300 -10.837223 -10.837223 0.36471346 0.34152764 0.30830121 0.44431154 -10.837223 0 337400 -10.837224 -10.837224 0.00031717486 0.15306953 -0.052299124 -0.099818877 -10.837224 0 337500 -10.837224 -10.837224 -0.024132907 0.0079475947 -0.066573931 -0.013772385 -10.837224 0 337600 -10.837225 -10.837225 0.00054748113 0.0087370182 -0.012459242 0.0053646672 -10.837225 0 337700 -10.837225 -10.837225 0.00068769378 0.013011277 0.002359786 -0.013307981 -10.837225 0 337800 -10.837225 -10.837225 -0.0080019745 0.00083779716 -0.016066854 -0.0087768667 -10.837225 0 337877 -10.837225 -10.837225 0.00099849935 0.0015619652 0.00030087868 0.0011326541 -10.837225 0 Loop time of 4.92476 on 1 procs for 819 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 = -10.8370102043 -10.8372245219 -10.8372245219 Force two-norm initial, final = 0.0589218 5.13555e-06 Force max component initial, final = 0.0530369 4.10378e-06 Final line search alpha, max atom move = 1 4.10378e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1504 | 4.1504 | 4.1504 | 0.0 | 84.28 Neigh | 0.0058725 | 0.0058725 | 0.0058725 | 0.0 | 0.12 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 2.09 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.03 Other | | 0.6639 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337877 -10.833149 -10.833149 5.7186229 0.91312053 -1.7845251 18.027273 -10.833149 0 337900 -10.833299 -10.833299 -0.47312972 0.11093484 -0.92640451 -0.6039195 -10.833299 0 338000 -10.833316 -10.833316 0.16209838 0.22235394 0.26346773 0.00047346698 -10.833316 0 338100 -10.833316 -10.833316 0.011102141 0.022461154 -0.012817505 0.023662775 -10.833316 0 338200 -10.833316 -10.833316 0.00062388039 -0.00054576162 0.001396507 0.0010208958 -10.833316 0 338300 -10.833316 -10.833316 1.3405738e-05 -4.2760266e-05 1.4897197e-05 6.8080282e-05 -10.833316 0 338400 -10.833316 -10.833316 -1.1564899e-05 -5.1857437e-05 -4.0414994e-05 5.7577736e-05 -10.833316 0 338414 -10.833316 -10.833316 2.2252388e-06 -5.5215308e-06 2.5124918e-06 9.6847554e-06 -10.833316 0 Loop time of 3.23265 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 = -10.8331487007 -10.8333160752 -10.8333160752 Force two-norm initial, final = 0.0488222 4.8142e-08 Force max component initial, final = 0.047354 2.54385e-08 Final line search alpha, max atom move = 1 2.54385e-08 Iterations, force evaluations = 537 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.736 | 2.736 | 2.736 | 0.0 | 84.64 Neigh | 0.026931 | 0.026931 | 0.026931 | 0.0 | 0.83 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 3.62 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.041754 | 0.041754 | 0.041754 | 0.0 | 1.29 Other | | 0.3107 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 338414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338414 -10.827291 -10.827291 8.4900724 -6.0371744 4.7763344 26.731057 -10.827291 0 338500 -10.827635 -10.827635 0.17222118 -0.46524063 0.98466792 -0.0027637482 -10.827635 0 338600 -10.827644 -10.827644 0.34426876 0.74581879 0.59053607 -0.3035486 -10.827644 0 338700 -10.827646 -10.827646 0.003426928 -0.25821314 -0.1463811 0.41487502 -10.827646 0 338800 -10.827648 -10.827648 -0.033769117 -0.10155604 -0.029984325 0.03023301 -10.827648 0 338900 -10.827648 -10.827648 0.0091616447 0.04882855 0.021759076 -0.043102691 -10.827648 0 339000 -10.827648 -10.827648 0.026392827 0.022024309 0.021649234 0.035504938 -10.827648 0 339100 -10.827648 -10.827648 -0.00065674584 -0.00076400935 -0.00087383318 -0.000332395 -10.827648 0 339137 -10.827648 -10.827648 2.8571512e-05 0.0003284506 6.8143033e-05 -0.0003108791 -10.827648 0 Loop time of 4.40497 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8272912088 -10.8276481832 -10.8276481832 Force two-norm initial, final = 0.0747408 1.25816e-06 Force max component initial, final = 0.0702326 8.63397e-07 Final line search alpha, max atom move = 1 8.63397e-07 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6956 | 3.6956 | 3.6956 | 0.0 | 83.90 Neigh | 0.044325 | 0.044325 | 0.044325 | 0.0 | 1.01 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 2.83 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.03 Other | | 0.5388 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 339137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339137 -10.821718 -10.821718 8.4641228 -6.0181901 4.4219118 26.988647 -10.821718 0 339200 -10.82206 -10.82206 0.20957173 0.64058217 0.16886457 -0.18073155 -10.82206 0 339300 -10.822069 -10.822069 -0.12921746 0.13826765 -0.24088607 -0.28503396 -10.822069 0 339400 -10.822071 -10.822071 -0.12843076 -0.33781426 0.32159781 -0.36907582 -10.822071 0 339500 -10.822075 -10.822075 0.17452487 0.41078216 -0.25365219 0.36644463 -10.822075 0 339600 -10.822076 -10.822076 0.041773758 0.037707328 0.025367815 0.062246132 -10.822076 0 339700 -10.822076 -10.822076 0.0023550367 0.0020810561 0.00092881608 0.0040552378 -10.822076 0 339800 -10.822076 -10.822076 0.00092096484 0.0012926271 -0.0011378214 0.0026080888 -10.822076 0 339900 -10.822076 -10.822076 0.0010223878 0.0014851959 0.00083714311 0.00074482432 -10.822076 0 340000 -10.822076 -10.822076 -0.0005193098 -0.00083308173 -0.00017411852 -0.00055072915 -10.822076 0 340100 -10.822076 -10.822076 0.00019418061 0.00036682971 -8.9444559e-05 0.00030515669 -10.822076 0 340200 -10.822076 -10.822076 2.4577222e-05 5.0293066e-05 3.8216457e-05 -1.4777858e-05 -10.822076 0 340204 -10.822076 -10.822076 2.5619741e-06 5.1880561e-06 2.6381286e-07 2.2340535e-06 -10.822076 0 Loop time of 6.46839 on 1 procs for 1067 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8217175959 -10.8220757437 -10.8220757437 Force two-norm initial, final = 0.075223 2.94813e-08 Force max component initial, final = 0.0709331 1.36422e-08 Final line search alpha, max atom move = 0.5 6.82111e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3634 | 5.3634 | 5.3634 | 0.0 | 82.92 Neigh | 0.050541 | 0.050541 | 0.050541 | 0.0 | 0.78 Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 4.99 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.03 Other | | 0.7289 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 340204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340204 -10.816733 -10.816733 7.7481395 -5.5362272 3.7731035 25.007542 -10.816733 0 340300 -10.817034 -10.817034 -0.39070311 -0.75874344 -0.076451207 -0.33691468 -10.817034 0 340400 -10.817037 -10.817037 -0.11291078 -0.33989063 -0.060587988 0.061746284 -10.817037 0 340500 -10.817038 -10.817038 -0.031878807 -0.11872829 -0.095794504 0.11888637 -10.817038 0 340600 -10.817039 -10.817039 0.1841863 0.043136702 0.29850863 0.21091356 -10.817039 0 340700 -10.817039 -10.817039 0.00053330568 0.00029692593 0.00093134134 0.00037164978 -10.817039 0 340800 -10.817039 -10.817039 0.00052120259 -0.00019001491 0.0017690529 -1.5430253e-05 -10.817039 0 340873 -10.817039 -10.817039 4.3963504e-06 3.9489521e-06 1.0767711e-05 -1.5276116e-06 -10.817039 0 Loop time of 4.05417 on 1 procs for 669 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 = -10.8167331066 -10.817038614 -10.817038614 Force two-norm initial, final = 0.0695356 3.48532e-08 Force max component initial, final = 0.0657491 2.83176e-08 Final line search alpha, max atom move = 1 2.83176e-08 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4144 | 3.4144 | 3.4144 | 0.0 | 84.22 Neigh | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.59 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 4.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.03 Other | | 0.4473 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 340873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340873 -10.812566 -10.812566 6.6521931 -4.5725773 3.0988783 21.430278 -10.812566 0 340900 -10.812777 -10.812777 0.21943545 -1.180093 2.4087874 -0.57038805 -10.812777 0 341000 -10.81279 -10.81279 -0.23402908 -0.54754508 -0.11259701 -0.041945145 -10.81279 0 341100 -10.812791 -10.812791 0.011211921 -0.097782264 -0.090859732 0.22227776 -10.812791 0 341200 -10.812792 -10.812792 0.096214993 0.022528396 0.095782284 0.1703343 -10.812792 0 341300 -10.812792 -10.812792 -0.003533061 -0.0075422073 -0.0032469638 0.00018998806 -10.812792 0 341400 -10.812792 -10.812792 0.00026124829 0.00050312158 6.5122678e-05 0.00021550059 -10.812792 0 341480 -10.812792 -10.812792 -7.0940464e-06 -4.3436819e-06 -1.5877104e-05 -1.0613537e-06 -10.812792 0 Loop time of 3.70538 on 1 procs for 607 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 = -10.8125655641 -10.8127919274 -10.8127919274 Force two-norm initial, final = 0.0594544 5.08899e-08 Force max component initial, final = 0.0563625 4.17676e-08 Final line search alpha, max atom move = 1 4.17676e-08 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0836 | 3.0836 | 3.0836 | 0.0 | 83.22 Neigh | 0.047309 | 0.047309 | 0.047309 | 0.0 | 1.28 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 5.99 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.03 Other | | 0.3511 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 341480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341480 -10.809323 -10.809323 5.1214559 -3.7501895 2.3689707 16.745587 -10.809323 0 341500 -10.809447 -10.809447 -0.4238614 0.30058927 -0.10708257 -1.4650909 -10.809447 0 341600 -10.809463 -10.809463 -0.23935237 -0.49503267 -0.059287289 -0.16373713 -10.809463 0 341700 -10.809464 -10.809464 -0.10031076 -0.10290812 -0.25518502 0.057160852 -10.809464 0 341800 -10.809464 -10.809464 -0.040493734 0.033275303 -0.092358186 -0.062398319 -10.809464 0 341900 -10.809465 -10.809465 -0.0062167652 -0.0075534209 -0.00626681 -0.0048300648 -10.809465 0 342000 -10.809465 -10.809465 -0.00086031966 -0.0043735627 -0.00021768053 0.0020102843 -10.809465 0 342100 -10.809465 -10.809465 -0.00050247978 -0.0012558375 0.001579192 -0.0018307938 -10.809465 0 342200 -10.809465 -10.809465 3.1763719e-05 -3.3169332e-06 6.73721e-05 3.1235989e-05 -10.809465 0 342300 -10.809465 -10.809465 4.5404802e-05 3.6181692e-05 5.7434776e-05 4.2597937e-05 -10.809465 0 342333 -10.809465 -10.809465 -9.614144e-06 -5.5331118e-06 -1.4422833e-05 -8.8864875e-06 -10.809465 0 Loop time of 5.15372 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 = -10.8093226095 -10.809464977 -10.809464977 Force two-norm initial, final = 0.0465704 5.84048e-08 Force max component initial, final = 0.0440545 3.79512e-08 Final line search alpha, max atom move = 1 3.79512e-08 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5326 | 4.5326 | 4.5326 | 0.0 | 87.95 Neigh | 0.0032539 | 0.0032539 | 0.0032539 | 0.0 | 0.06 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 3.20 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.03 Other | | 0.4511 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 342333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342333 -10.807027 -10.807027 3.3913416 -3.0697589 1.6215916 11.622192 -10.807027 0 342400 -10.807098 -10.807098 0.045021968 0.28463832 0.1006625 -0.25023491 -10.807098 0 342500 -10.807099 -10.807099 -0.073372866 -0.24365003 0.041654961 -0.018123524 -10.807099 0 342600 -10.807099 -10.807099 0.074794693 0.15099806 -0.0058774097 0.079263434 -10.807099 0 342700 -10.807099 -10.807099 0.0056997542 0.022389845 -0.025080828 0.019790245 -10.807099 0 342800 -10.807099 -10.807099 0.00070184072 0.00093665726 0.0038166514 -0.0026477864 -10.807099 0 342900 -10.807099 -10.807099 -0.0012050244 -0.0013936058 -0.0012607896 -0.00096067786 -10.807099 0 342955 -10.807099 -10.807099 -0.00012392648 0.00010300329 0.00020666642 -0.00068144915 -10.807099 0 Loop time of 3.7399 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 = -10.807026795 -10.8070990144 -10.8070990144 Force two-norm initial, final = 0.0326419 2.06271e-06 Force max component initial, final = 0.0305829 1.79315e-06 Final line search alpha, max atom move = 1 1.79315e-06 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4185 | 3.4185 | 3.4185 | 0.0 | 91.41 Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.63 Comm | 0.04238 | 0.04238 | 0.04238 | 0.0 | 1.13 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.03 Other | | 0.254 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 342955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342955 -10.805667 -10.805667 1.899231 -1.9746334 0.9521273 6.7201992 -10.805667 0 343000 -10.805692 -10.805692 0.26500341 0.15302677 0.39745274 0.24453073 -10.805692 0 343100 -10.805693 -10.805693 -0.044334904 -0.064435051 -0.022117455 -0.046452205 -10.805693 0 343200 -10.805693 -10.805693 0.011394234 0.0076676354 0.021781682 0.0047333851 -10.805693 0 343300 -10.805693 -10.805693 -0.0079220808 -0.020716868 -0.0017880708 -0.0012613036 -10.805693 0 343400 -10.805693 -10.805693 0.00049171587 0.00050129212 0.00033387571 0.00063997978 -10.805693 0 343412 -10.805693 -10.805693 -2.8714051e-06 -5.2624507e-05 0.00010786729 -6.3857001e-05 -10.805693 0 Loop time of 2.7604 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 = -10.8056665184 -10.8056926271 -10.8056926271 Force two-norm initial, final = 0.0190563 4.29585e-07 Force max component initial, final = 0.0176865 2.83911e-07 Final line search alpha, max atom move = 1 2.83911e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4714 | 2.4714 | 2.4714 | 0.0 | 89.53 Neigh | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.08 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 0.59 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.2694 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 343412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343412 -10.805245 -10.805245 0.51805881 -0.718937 0.29273864 1.9803748 -10.805245 0 343500 -10.805249 -10.805249 0.026942459 0.080376917 0.017714845 -0.017264384 -10.805249 0 343600 -10.805249 -10.805249 -0.017977773 -0.050853002 -0.05051399 0.047433672 -10.805249 0 343700 -10.805249 -10.805249 0.0012564976 0.00035938986 0.0079393012 -0.0045291981 -10.805249 0 343800 -10.805249 -10.805249 -0.0001214416 -0.00022082016 -0.00050485954 0.00036135489 -10.805249 0 343844 -10.805249 -10.805249 -4.7622416e-06 -5.5183573e-06 1.8759472e-05 -2.7527839e-05 -10.805249 0 Loop time of 2.57477 on 1 procs for 432 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 = -10.8052454971 -10.80524908 -10.80524908 Force two-norm initial, final = 0.00581281 1.73113e-07 Force max component initial, final = 0.00521252 7.24554e-08 Final line search alpha, max atom move = 1 7.24554e-08 Iterations, force evaluations = 432 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056061 | 0.056061 | 0.056061 | 0.0 | 2.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.03 Other | | 0.2459 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 343844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343844 -10.805774 -10.805774 -0.9953885 0.31908431 -0.45095743 -2.8542924 -10.805774 0 343900 -10.805778 -10.805778 0.016998621 0.0099109438 0.084290564 -0.043205645 -10.805778 0 344000 -10.805778 -10.805778 0.0075829533 0.021937454 0.028207587 -0.027396181 -10.805778 0 344100 -10.805778 -10.805778 -0.00038361126 -1.1543499e-05 0.00014838638 -0.0012876767 -10.805778 0 344200 -10.805778 -10.805778 -4.8735814e-05 0.0014830534 -0.001610554 -1.8706864e-05 -10.805778 0 344300 -10.805778 -10.805778 0.00023670845 0.00039622545 0.00038497853 -7.1078637e-05 -10.805778 0 344400 -10.805778 -10.805778 6.045069e-06 -1.0410972e-05 -7.888413e-06 3.6434592e-05 -10.805778 0 344500 -10.805778 -10.805778 -2.0106938e-05 -1.7695293e-05 -1.8184902e-05 -2.4440619e-05 -10.805778 0 344525 -10.805778 -10.805778 1.5237274e-06 2.5232808e-06 2.3797377e-06 -3.3183636e-07 -10.805778 0 Loop time of 4.10189 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 = -10.8057737442 -10.8057781464 -10.8057781464 Force two-norm initial, final = 0.0078055 9.25997e-09 Force max component initial, final = 0.00751295 6.64135e-09 Final line search alpha, max atom move = 1 6.64135e-09 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4507 | 3.4507 | 3.4507 | 0.0 | 84.12 Neigh | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.03 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 3.57 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.03 Other | | 0.5021 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 344525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344525 -10.807248 -10.807248 -2.3891126 1.4712309 -1.1119769 -7.5265919 -10.807248 0 344600 -10.807276 -10.807276 -0.026674847 -0.1072521 0.32115668 -0.29392913 -10.807276 0 344700 -10.807276 -10.807276 -0.31413077 -0.29137573 -0.40645229 -0.24456429 -10.807276 0 344800 -10.807276 -10.807276 0.020480418 -0.0047762305 0.057509145 0.0087083406 -10.807276 0 344900 -10.807276 -10.807276 -0.00033595344 -0.0013590821 -1.7119293e-05 0.00036834107 -10.807276 0 345000 -10.807276 -10.807276 0.00025643399 0.00098155628 -0.00037322812 0.00016097381 -10.807276 0 345100 -10.807276 -10.807276 -0.00019931546 -0.00092978161 0.00020189338 0.00012994184 -10.807276 0 345200 -10.807276 -10.807276 0.00037045875 0.00037126504 0.00070256509 3.7546122e-05 -10.807276 0 345264 -10.807276 -10.807276 -1.7619157e-06 -9.4246773e-05 0.00010818949 -1.9228466e-05 -10.807276 0 Loop time of 4.42682 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 = -10.8072480136 -10.8072763296 -10.8072763296 Force two-norm initial, final = 0.0207864 3.82049e-07 Force max component initial, final = 0.0198103 2.84732e-07 Final line search alpha, max atom move = 1 2.84732e-07 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7898 | 3.7898 | 3.7898 | 0.0 | 85.61 Neigh | 0.0032139 | 0.0032139 | 0.0032139 | 0.0 | 0.07 Comm | 0.16505 | 0.16505 | 0.16505 | 0.0 | 3.73 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.03 Other | | 0.4671 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 345264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345264 -10.809665 -10.809665 -3.6781176 2.6057893 -1.7372497 -11.902892 -10.809665 0 345300 -10.809731 -10.809731 -0.25166104 -0.043600313 -0.050196283 -0.66118654 -10.809731 0 345400 -10.809737 -10.809737 0.3291941 0.55258943 -0.036392483 0.47138536 -10.809737 0 345500 -10.809738 -10.809738 -0.026931501 0.092481035 -0.16878365 -0.0044918842 -10.809738 0 345600 -10.809738 -10.809738 -0.012956019 0.038782481 -0.03316842 -0.044482116 -10.809738 0 345700 -10.809738 -10.809738 0.024275949 0.018998594 0.022564498 0.031264756 -10.809738 0 345800 -10.809738 -10.809738 0.0058099222 0.004736754 0.0042259057 0.008467107 -10.809738 0 345882 -10.809738 -10.809738 -2.1635753e-05 -0.00011001071 -0.00015806033 0.00020316378 -10.809738 0 Loop time of 3.76806 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 = -10.8096648706 -10.8097377803 -10.8097377803 Force two-norm initial, final = 0.0330332 7.98087e-07 Force max component initial, final = 0.0313254 5.34683e-07 Final line search alpha, max atom move = 1 5.34683e-07 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1191 | 3.1191 | 3.1191 | 0.0 | 82.78 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.66 Comm | 0.1974 | 0.1974 | 0.1974 | 0.0 | 5.24 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.57 Other | | 0.405 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 345882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345882 -10.813011 -10.813011 -5.0069757 3.3933235 -2.3810578 -16.033193 -10.813011 0 345900 -10.813129 -10.813129 -0.057391633 0.44832571 -0.33826454 -0.28223607 -10.813129 0 346000 -10.813146 -10.813146 -0.29962632 -0.42274767 -0.33632399 -0.13980731 -10.813146 0 346100 -10.813146 -10.813146 -0.028435715 -0.088625884 -0.14495502 0.14827376 -10.813146 0 346200 -10.813147 -10.813147 0.053713506 -0.00032091133 0.0085687454 0.15289268 -10.813147 0 346300 -10.813147 -10.813147 -0.0046063108 -0.0068028608 -0.0035728458 -0.0034432256 -10.813147 0 346400 -10.813147 -10.813147 -0.0021395698 -0.0028134062 -0.003274303 -0.00033100012 -10.813147 0 346500 -10.813147 -10.813147 -1.4230273e-05 -1.738154e-05 -3.3396301e-05 8.0870229e-06 -10.813147 0 346598 -10.813147 -10.813147 4.1662801e-09 2.2993043e-08 -1.6937496e-09 -8.8004536e-09 -10.813147 0 Loop time of 4.35934 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8130111635 -10.8131466157 -10.8131466157 Force two-norm initial, final = 0.0444672 1.26033e-09 Force max component initial, final = 0.042188 2.65136e-10 Final line search alpha, max atom move = 0.5 1.32568e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.609 | 3.609 | 3.609 | 0.0 | 82.79 Neigh | 0.0086551 | 0.0086551 | 0.0086551 | 0.0 | 0.20 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 3.87 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.03 Other | | 0.5711 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 346598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346598 -10.817232 -10.817232 -6.1512217 4.2081726 -2.9492799 -19.712558 -10.817232 0 346600 -10.817243 -10.817243 -1.8993845 -2.7260432 -2.594349 -0.37776137 -10.817243 0 346700 -10.817438 -10.817438 0.18157191 -0.16932592 0.81091182 -0.096870183 -10.817438 0 346800 -10.817439 -10.817439 0.068635986 0.266909 0.032248642 -0.093249688 -10.817439 0 346900 -10.81744 -10.81744 0.035929893 0.10299371 0.0035280332 0.0012679325 -10.81744 0 347000 -10.81744 -10.81744 0.089161144 0.074447936 0.034283948 0.15875155 -10.81744 0 347100 -10.81744 -10.81744 -0.0062473532 -0.011851979 -0.015069991 0.0081799102 -10.81744 0 347200 -10.81744 -10.81744 -0.0052268687 -0.001581978 -0.003534186 -0.010564442 -10.81744 0 347300 -10.81744 -10.81744 -0.0002211728 -0.00024702246 -0.00047965308 6.3157133e-05 -10.81744 0 347400 -10.81744 -10.81744 -1.4421124e-05 -9.7002497e-06 -8.012561e-06 -2.5550561e-05 -10.81744 0 347500 -10.81744 -10.81744 -6.0850161e-08 -9.8259267e-08 -2.3750536e-08 -6.0540681e-08 -10.81744 0 347600 -10.81744 -10.81744 -9.7088902e-10 9.7151081e-11 -3.6867307e-09 6.7691254e-10 -10.81744 0 347681 -10.81744 -10.81744 -1.1339521e-09 -6.0578231e-10 -2.5730673e-09 -2.230067e-10 -10.81744 0 Loop time of 6.55408 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8172321906 -10.8174403582 -10.8174403582 Force two-norm initial, final = 0.0547068 7.01036e-12 Force max component initial, final = 0.0518574 6.76737e-12 Final line search alpha, max atom move = 1 6.76737e-12 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.777 | 5.777 | 5.777 | 0.0 | 88.14 Neigh | 0.048425 | 0.048425 | 0.048425 | 0.0 | 0.74 Comm | 0.17735 | 0.17735 | 0.17735 | 0.0 | 2.71 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 0.03 Other | | 0.5488 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 347681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347681 -10.82221 -10.82221 -7.017681 5.0438645 -3.4402225 -22.656685 -10.82221 0 347700 -10.822458 -10.822458 0.26561244 -2.51775 1.0581189 2.2564684 -10.822458 0 347800 -10.822487 -10.822487 -0.40526921 -0.32010275 -0.11966233 -0.77604256 -10.822487 0 347900 -10.822488 -10.822488 -0.027348775 -0.022930607 0.13648205 -0.19559777 -10.822488 0 348000 -10.822488 -10.822488 0.014919697 -0.015009916 0.13179715 -0.072028139 -10.822488 0 348100 -10.822488 -10.822488 -0.0047837867 -0.0097043644 -0.012016392 0.007369396 -10.822488 0 348200 -10.822488 -10.822488 0.00032376553 0.00090985819 -0.0024887182 0.0025501566 -10.822488 0 348300 -10.822488 -10.822488 0.00072708156 0.00016111103 0.00096956162 0.001050572 -10.822488 0 348400 -10.822488 -10.822488 1.3367107e-05 1.1440015e-05 1.2682113e-05 1.5979193e-05 -10.822488 0 348500 -10.822488 -10.822488 2.779951e-06 1.2214509e-06 4.276905e-06 2.841497e-06 -10.822488 0 348502 -10.822488 -10.822488 2.4348945e-06 3.8120604e-06 -9.6015603e-06 1.3094183e-05 -10.822488 0 Loop time of 4.97606 on 1 procs for 821 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 = -10.8222097259 -10.8224881981 -10.8224881981 Force two-norm initial, final = 0.0630105 4.47623e-08 Force max component initial, final = 0.0595857 3.44385e-08 Final line search alpha, max atom move = 1 3.44385e-08 Iterations, force evaluations = 821 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2903 | 4.2903 | 4.2903 | 0.0 | 86.22 Neigh | 0.023946 | 0.023946 | 0.023946 | 0.0 | 0.48 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 2.80 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.03 Other | | 0.5203 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348502 -10.827724 -10.827724 -7.6905312 5.3206626 -3.968958 -24.423298 -10.827724 0 348600 -10.82805 -10.82805 0.098299408 -0.13278348 0.15342383 0.27425788 -10.82805 0 348700 -10.828052 -10.828052 0.01645777 0.037703996 0.011692142 -2.2826632e-05 -10.828052 0 348800 -10.828052 -10.828052 -0.0012102054 -0.0024629657 0.0013151265 -0.002482777 -10.828052 0 348837 -10.828052 -10.828052 -0.00064361573 -0.00037486593 -0.0010843562 -0.00047162504 -10.828052 0 Loop time of 2.07676 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8277237452 -10.8280518886 -10.8280518886 Force two-norm initial, final = 0.0679731 3.44278e-06 Force max component initial, final = 0.0642115 2.85018e-06 Final line search alpha, max atom move = 1 2.85018e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7033 | 1.7033 | 1.7033 | 0.0 | 82.02 Neigh | 0.030129 | 0.030129 | 0.030129 | 0.0 | 1.45 Comm | 0.049415 | 0.049415 | 0.049415 | 0.0 | 2.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.041417 | 0.041417 | 0.041417 | 0.0 | 1.99 Other | | 0.2524 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 348837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348837 -10.833383 -10.833383 -7.8255501 5.2214349 -4.2936706 -24.404415 -10.833383 0 348900 -10.83371 -10.83371 -0.69256265 -0.25142245 -0.6853311 -1.1409344 -10.83371 0 349000 -10.833715 -10.833715 -0.12766763 -0.016900979 -0.26200558 -0.10409632 -10.833715 0 349100 -10.833716 -10.833716 -0.059531263 -0.11324283 -0.038624441 -0.026726519 -10.833716 0 349200 -10.833716 -10.833716 -0.0069440857 0.020263047 0.052806411 -0.093901715 -10.833716 0 349300 -10.833716 -10.833716 -0.031210551 -0.036213663 -0.046224164 -0.011193826 -10.833716 0 349400 -10.833716 -10.833716 0.013661545 0.0090690056 -0.00063252579 0.032548155 -10.833716 0 349500 -10.833716 -10.833716 0.0042318358 0.0090725787 0.011689007 -0.0080660783 -10.833716 0 349600 -10.833716 -10.833716 -0.0013717566 -0.00061406232 -0.00090044624 -0.0026007611 -10.833716 0 349700 -10.833716 -10.833716 -0.0005446165 0.00032376798 -0.00045694586 -0.0015006716 -10.833716 0 349800 -10.833716 -10.833716 -1.7028752e-05 -1.0529976e-05 -1.6486698e-05 -2.4069584e-05 -10.833716 0 349894 -10.833716 -10.833716 5.5529907e-09 2.3936702e-07 -8.9912237e-08 -1.3279581e-07 -10.833716 0 Loop time of 6.46148 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8333834994 -10.8337157883 -10.8337157883 Force two-norm initial, final = 0.0680246 1.58259e-08 Force max component initial, final = 0.0641404 3.4931e-09 Final line search alpha, max atom move = 0.5 1.74655e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5354 | 5.5354 | 5.5354 | 0.0 | 85.67 Neigh | 0.04868 | 0.04868 | 0.04868 | 0.0 | 0.75 Comm | 0.29542 | 0.29542 | 0.29542 | 0.0 | 4.57 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 0.03 Other | | 0.5795 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349894 -10.838594 -10.838594 -7.0322607 5.1975319 -4.3057434 -21.988571 -10.838594 0 349900 -10.838778 -10.838778 -3.6271008 -2.9672344 -3.804136 -4.1099319 -10.838778 0 350000 -10.838856 -10.838856 -0.68244421 -0.83535823 -1.3426651 0.13069065 -10.838856 0 350100 -10.838863 -10.838863 0.14251267 -0.10924759 -0.069154189 0.60593978 -10.838863 0 350200 -10.838865 -10.838865 0.019837765 0.1130337 0.2678463 -0.32136671 -10.838865 0 350300 -10.838866 -10.838866 0.0094044947 0.047431708 0.022886598 -0.042104822 -10.838866 0 350400 -10.838866 -10.838866 -0.00045015202 -0.026935659 0.085071896 -0.059486693 -10.838866 0 350500 -10.838866 -10.838866 -0.00035037555 -0.00025770353 -0.00043149326 -0.00036192985 -10.838866 0 350600 -10.838866 -10.838866 -4.6760546e-07 -3.4760741e-07 -3.7572633e-07 -6.7948263e-07 -10.838866 0 350601 -10.838866 -10.838866 -4.6760546e-07 -3.4760741e-07 -3.7572633e-07 -6.7948263e-07 -10.838866 0 Loop time of 4.3686 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.838593819 -10.8388661999 -10.8388661999 Force two-norm initial, final = 0.0617751 4.11003e-08 Force max component initial, final = 0.0577722 1.04249e-08 Final line search alpha, max atom move = 0.5 5.21244e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5875 | 3.5875 | 3.5875 | 0.0 | 82.12 Neigh | 0.097094 | 0.097094 | 0.097094 | 0.0 | 2.22 Comm | 0.18568 | 0.18568 | 0.18568 | 0.0 | 4.25 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.50 Other | | 0.4763 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 350601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350601 -10.842585 -10.842585 -5.2689233 4.846948 -3.9724166 -16.681301 -10.842585 0 350700 -10.842737 -10.842737 0.025714584 -0.19737913 0.0495266 0.22499628 -10.842737 0 350800 -10.842739 -10.842739 0.025623556 0.17659889 -0.090987089 -0.0087411326 -10.842739 0 350900 -10.84274 -10.84274 -0.12816688 0.0059897828 -0.040960291 -0.34953013 -10.84274 0 351000 -10.842742 -10.842742 -0.0056597809 -0.12178838 -0.0088776871 0.11368672 -10.842742 0 351100 -10.842742 -10.842742 -0.11305363 -0.13321651 -0.077065536 -0.12887883 -10.842742 0 351200 -10.842743 -10.842743 -0.078623247 -0.064978021 -0.18594737 0.015055653 -10.842743 0 351300 -10.842743 -10.842743 0.059500757 0.072465676 0.044044061 0.061992533 -10.842743 0 351400 -10.842743 -10.842743 -0.0058758688 -0.009749781 -0.0072302268 -0.00064759872 -10.842743 0 351500 -10.842743 -10.842743 -0.00078368534 0.00012713538 -0.00078691352 -0.0016912779 -10.842743 0 351600 -10.842743 -10.842743 -2.2648667e-06 -0.0002597749 0.0003993116 -0.0001463313 -10.842743 0 351700 -10.842743 -10.842743 -0.00042352532 -0.0007171034 -0.00013711773 -0.00041635483 -10.842743 0 351800 -10.842743 -10.842743 1.0934762e-06 -3.3100226e-06 7.9411473e-06 -1.3506962e-06 -10.842743 0 351900 -10.842743 -10.842743 -1.8634603e-08 -2.0099374e-07 6.7021849e-08 7.8068078e-08 -10.842743 0 351966 -10.842743 -10.842743 -3.6263221e-09 -2.6860038e-09 -5.3050457e-09 -2.887917e-09 -10.842743 0 Loop time of 8.26266 on 1 procs for 1365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8425851024 -10.8427429262 -10.8427429262 Force two-norm initial, final = 0.0478208 1.78675e-11 Force max component initial, final = 0.0438157 1.39331e-11 Final line search alpha, max atom move = 1 1.39331e-11 Iterations, force evaluations = 1365 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0406 | 7.0406 | 7.0406 | 0.0 | 85.21 Neigh | 0.048451 | 0.048451 | 0.048451 | 0.0 | 0.59 Comm | 0.34646 | 0.34646 | 0.34646 | 0.0 | 4.19 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 0.03 Other | | 0.824 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 351966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351966 -10.844539 -10.844539 -2.4917616 3.9651048 -3.2441061 -8.1962835 -10.844539 0 352000 -10.844577 -10.844577 -0.11567983 -0.50120564 -0.20792258 0.36208873 -10.844577 0 352100 -10.84458 -10.84458 -0.1920588 -0.16009031 0.06610695 -0.48219304 -10.84458 0 352200 -10.84458 -10.84458 0.14069704 0.15175458 0.16092019 0.10941634 -10.84458 0 352300 -10.844581 -10.844581 -0.091899226 -0.1117483 -0.12070301 -0.043246369 -10.844581 0 352400 -10.844581 -10.844581 0.0037202298 0.0061373228 0.0026341434 0.0023892232 -10.844581 0 352500 -10.844581 -10.844581 0.00042992836 0.00069941446 0.0010986156 -0.00050824493 -10.844581 0 352590 -10.844581 -10.844581 0.00011923589 0.00019174974 0.00014726783 1.8690091e-05 -10.844581 0 Loop time of 3.80447 on 1 procs for 624 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 = -10.8445390161 -10.8445807472 -10.8445807472 Force two-norm initial, final = 0.0258769 7.1043e-07 Force max component initial, final = 0.0215243 5.03442e-07 Final line search alpha, max atom move = 1 5.03442e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2323 | 3.2323 | 3.2323 | 0.0 | 84.96 Neigh | 0.044043 | 0.044043 | 0.044043 | 0.0 | 1.16 Comm | 0.095935 | 0.095935 | 0.095935 | 0.0 | 2.52 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.57 Other | | 0.4104 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 352590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352590 -10.843859 -10.843859 1.083281 2.5689001 -2.1627615 2.8437043 -10.843859 0 352600 -10.843867 -10.843867 0.2931104 0.16663399 0.70063008 0.012067115 -10.843867 0 352700 -10.84387 -10.84387 -0.004908299 -0.018171923 0.007539822 -0.0040927956 -10.84387 0 352800 -10.84387 -10.84387 0.0012665147 -0.0014361914 0.0012993262 0.0039364094 -10.84387 0 352900 -10.84387 -10.84387 0.00011909134 0.00023786689 9.8140289e-05 2.126685e-05 -10.84387 0 352945 -10.84387 -10.84387 1.6460102e-08 -7.9550536e-07 5.9549446e-07 2.4939121e-07 -10.84387 0 Loop time of 2.14452 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438590699 -10.843869752 -10.843869752 Force two-norm initial, final = 0.0118514 1.11387e-07 Force max component initial, final = 0.00746716 2.49274e-08 Final line search alpha, max atom move = 0.5 1.24637e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7941 | 1.7941 | 1.7941 | 0.0 | 83.66 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Comm | 0.069722 | 0.069722 | 0.069722 | 0.0 | 3.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.03 Other | | 0.2788 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352945 -10.84048 -10.84048 4.8036294 0.78727501 -0.93366099 14.557274 -10.84048 0 353000 -10.840592 -10.840592 -0.46464018 0.26201251 -0.84240055 -0.81353251 -10.840592 0 353100 -10.840594 -10.840594 0.14784143 0.10754889 0.10371167 0.23226372 -10.840594 0 353200 -10.840594 -10.840594 0.015862636 -0.042578848 0.10727406 -0.017107307 -10.840594 0 353300 -10.840595 -10.840595 0.011149138 0.011232472 0.010434879 0.011780064 -10.840595 0 353400 -10.840595 -10.840595 -0.00015963449 -0.00019333449 -0.0001923374 -9.3231592e-05 -10.840595 0 353500 -10.840595 -10.840595 -4.2637804e-06 6.2003468e-05 -1.665587e-05 -5.813894e-05 -10.840595 0 353551 -10.840595 -10.840595 2.2345876e-06 1.55308e-06 1.2258916e-06 3.9247911e-06 -10.840595 0 Loop time of 3.68365 on 1 procs for 606 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 = -10.8404800494 -10.840594526 -10.840594526 Force two-norm initial, final = 0.039365 1.16595e-08 Force max component initial, final = 0.0382268 1.03058e-08 Final line search alpha, max atom move = 1 1.03058e-08 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1682 | 3.1682 | 3.1682 | 0.0 | 86.01 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 0.73 Comm | 0.11573 | 0.11573 | 0.11573 | 0.0 | 3.14 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.03 Other | | 0.3714 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 353551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353551 -10.834937 -10.834937 7.8624545 -1.175975 0.11859276 24.644746 -10.834937 0 353600 -10.835233 -10.835233 -0.32289221 0.18830402 -1.9488465 0.79186585 -10.835233 0 353700 -10.835242 -10.835242 -0.020375044 -0.09524932 -0.017079525 0.051203712 -10.835242 0 353800 -10.835243 -10.835243 0.0098867567 0.0068004738 0.017504247 0.005355549 -10.835243 0 353900 -10.835243 -10.835243 -8.1605785e-05 -0.012022997 0.017949561 -0.0061713814 -10.835243 0 354000 -10.835243 -10.835243 0.0010806543 0.0030444423 -0.0022199193 0.0024174401 -10.835243 0 354066 -10.835243 -10.835243 -4.5162312e-05 3.0090558e-05 -0.00013114948 -3.4428014e-05 -10.835243 0 Loop time of 3.14076 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 = -10.8349367133 -10.8352425906 -10.8352425906 Force two-norm initial, final = 0.0664203 4.08645e-07 Force max component initial, final = 0.0647272 3.4454e-07 Final line search alpha, max atom move = 1 3.4454e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6401 | 2.6401 | 2.6401 | 0.0 | 84.06 Neigh | 0.086261 | 0.086261 | 0.086261 | 0.0 | 2.75 Comm | 0.055657 | 0.055657 | 0.055657 | 0.0 | 1.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.03 Other | | 0.3575 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 354066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354066 -10.828098 -10.828098 9.9430792 -2.7910856 0.91714319 31.70318 -10.828098 0 354100 -10.828548 -10.828548 0.057391866 0.12264363 0.48313444 -0.43360248 -10.828548 0 354200 -10.828582 -10.828582 -0.13231875 -0.35679678 -0.10363292 0.063473459 -10.828582 0 354300 -10.828584 -10.828584 0.17761845 0.32592608 0.063294951 0.14363431 -10.828584 0 354400 -10.828585 -10.828585 -0.11865953 -0.31833621 0.086536057 -0.12417844 -10.828585 0 354500 -10.828585 -10.828585 0.016456311 0.033553542 0.036408159 -0.02059277 -10.828585 0 354600 -10.828585 -10.828585 -0.0027583277 -0.00063709192 -0.00054497863 -0.0070929125 -10.828585 0 354700 -10.828585 -10.828585 -0.0044490663 -0.0059387052 -0.0060889415 -0.0013195522 -10.828585 0 354800 -10.828585 -10.828585 6.526932e-05 2.2397206e-05 0.0001050697 6.8341055e-05 -10.828585 0 354853 -10.828585 -10.828585 8.1220624e-05 0.00014051326 5.4167607e-05 4.8981007e-05 -10.828585 0 Loop time of 4.84494 on 1 procs for 787 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8280979659 -10.8285854556 -10.8285854556 Force two-norm initial, final = 0.0856608 4.16635e-07 Force max component initial, final = 0.0832893 3.69345e-07 Final line search alpha, max atom move = 1 3.69345e-07 Iterations, force evaluations = 787 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1615 | 4.1615 | 4.1615 | 0.0 | 85.89 Neigh | 0.053945 | 0.053945 | 0.053945 | 0.0 | 1.11 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 2.79 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.03 Other | | 0.4923 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 354853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354853 -10.820831 -10.820831 11.07575 -3.650145 1.4831365 35.39426 -10.820831 0 354900 -10.821395 -10.821395 -1.3599176 -2.463765 -1.1699337 -0.44605408 -10.821395 0 355000 -10.821419 -10.821419 0.47854739 0.42359736 0.89535664 0.11668818 -10.821419 0 355100 -10.821421 -10.821421 -0.038793232 -0.21929675 0.083338851 0.019578202 -10.821421 0 355200 -10.821422 -10.821422 -0.13732539 -0.057757986 -0.29965917 -0.054559016 -10.821422 0 355300 -10.821422 -10.821422 -0.021325993 -0.012463947 -0.021866308 -0.029647724 -10.821422 0 355400 -10.821422 -10.821422 0.0068935285 0.014059293 0.008214228 -0.0015929359 -10.821422 0 355500 -10.821422 -10.821422 0.0011974895 0.0012427506 0.00040781782 0.0019419001 -10.821422 0 355552 -10.821422 -10.821422 0.00024813543 0.00012183969 -0.00015676596 0.00077933257 -10.821422 0 Loop time of 4.29188 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 = -10.820831429 -10.8214220495 -10.8214220495 Force two-norm initial, final = 0.0957639 2.13369e-06 Force max component initial, final = 0.0930211 2.04803e-06 Final line search alpha, max atom move = 1 2.04803e-06 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6346 | 3.6346 | 3.6346 | 0.0 | 84.69 Neigh | 0.069011 | 0.069011 | 0.069011 | 0.0 | 1.61 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 2.50 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.03 Other | | 0.4794 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355552 -10.8138 -10.8138 11.2384 -3.9196285 1.785816 35.849012 -10.8138 0 355600 -10.814376 -10.814376 -0.18527355 -0.11401967 -0.36242513 -0.079375855 -10.814376 0 355700 -10.814395 -10.814395 -0.057176739 -0.099011989 -0.06540481 -0.0071134188 -10.814395 0 355800 -10.814396 -10.814396 -0.02250267 -0.036285008 -0.047187556 0.015964555 -10.814396 0 355900 -10.814396 -10.814396 0.0072868981 -0.023477784 0.011770498 0.03356798 -10.814396 0 356000 -10.814396 -10.814396 -0.0078553565 -0.005343524 -0.0099977612 -0.0082247842 -10.814396 0 356100 -10.814396 -10.814396 0.00035261266 0.00025169887 0.00054288883 0.00026325029 -10.814396 0 356200 -10.814396 -10.814396 -0.00050215927 -0.00069696435 -0.000478172 -0.00033134147 -10.814396 0 356223 -10.814396 -10.814396 -0.00082125056 -0.00048449927 -0.00078570854 -0.0011935439 -10.814396 0 Loop time of 4.11701 on 1 procs for 671 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 = -10.8137995086 -10.8143957936 -10.8143957936 Force two-norm initial, final = 0.09706 3.97218e-06 Force max component initial, final = 0.0942572 3.13798e-06 Final line search alpha, max atom move = 1 3.13798e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4481 | 3.4481 | 3.4481 | 0.0 | 83.75 Neigh | 0.089447 | 0.089447 | 0.089447 | 0.0 | 2.17 Comm | 0.18765 | 0.18765 | 0.18765 | 0.0 | 4.56 Output | 0.020579 | 0.020579 | 0.020579 | 0.0 | 0.50 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.03 Other | | 0.3699 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 356223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356223 -10.807414 -10.807414 10.552255 -4.0347927 1.8702008 33.821357 -10.807414 0 356300 -10.807935 -10.807935 -0.48700162 -0.4318616 -0.19502064 -0.83412261 -10.807935 0 356400 -10.807942 -10.807942 -0.1793157 -0.25911829 -0.07333222 -0.20549659 -10.807942 0 356500 -10.807942 -10.807942 -0.012223636 -0.046781506 -0.0026770767 0.012787674 -10.807942 0 356600 -10.807942 -10.807942 -0.026785176 -0.035278084 -0.093641306 0.048563862 -10.807942 0 356700 -10.807942 -10.807942 0.0081452345 0.021348729 0.011558885 -0.0084719111 -10.807942 0 356800 -10.807942 -10.807942 -0.00041800653 -0.002272651 -0.00023397668 0.0012526081 -10.807942 0 356900 -10.807942 -10.807942 5.8891817e-05 0.00043398299 0.00083774619 -0.0010950537 -10.807942 0 356929 -10.807942 -10.807942 -1.5481138e-06 2.2148917e-06 -4.8278673e-06 -2.0313659e-06 -10.807942 0 Loop time of 4.34464 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8074139105 -10.8079419918 -10.8079419918 Force two-norm initial, final = 0.0916752 4.09101e-07 Force max component initial, final = 0.0889668 7.69182e-08 Final line search alpha, max atom move = 0.5 3.84591e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7345 | 3.7345 | 3.7345 | 0.0 | 85.96 Neigh | 0.074075 | 0.074075 | 0.074075 | 0.0 | 1.70 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 2.94 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.03 Other | | 0.4065 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356929 -10.801906 -10.801906 9.4148542 -3.8565902 1.8143765 30.286776 -10.801906 0 357000 -10.802325 -10.802325 -0.28457494 -0.43790153 -0.12769294 -0.28813037 -10.802325 0 357100 -10.802329 -10.802329 0.0064025174 -0.060669723 0.041949403 0.037927873 -10.802329 0 357200 -10.802329 -10.802329 -0.0010151986 0.0056204323 -0.00097394296 -0.0076920852 -10.802329 0 357300 -10.802329 -10.802329 0.00041198244 -1.3944841e-05 0.00040965814 0.00084023403 -10.802329 0 357389 -10.802329 -10.802329 2.3815428e-07 2.4093349e-06 6.9214066e-06 -8.6162786e-06 -10.802329 0 Loop time of 2.85192 on 1 procs for 460 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 = -10.8019060808 -10.8023294916 -10.8023294916 Force two-norm initial, final = 0.0821718 3.65126e-08 Force max component initial, final = 0.0797051 2.26749e-08 Final line search alpha, max atom move = 1 2.26749e-08 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1919 | 2.1919 | 2.1919 | 0.0 | 76.86 Neigh | 0.1142 | 0.1142 | 0.1142 | 0.0 | 4.00 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 3.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.021252 | 0.021252 | 0.021252 | 0.0 | 0.75 Other | | 0.4131 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 357389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357389 -10.797376 -10.797376 7.8880107 -3.4642664 1.567718 25.560581 -10.797376 0 357400 -10.797616 -10.797616 -0.52053235 -0.13245642 -0.60107886 -0.82806177 -10.797616 0 357500 -10.797679 -10.797679 0.49805018 1.2572252 -0.13458117 0.37150647 -10.797679 0 357600 -10.797681 -10.797681 0.0055072325 0.11135962 0.047360632 -0.14219856 -10.797681 0 357700 -10.797681 -10.797681 0.099249635 0.091180433 0.084691748 0.12187672 -10.797681 0 357800 -10.797681 -10.797681 -0.011539755 -0.0095609043 -0.0083251392 -0.016733221 -10.797681 0 357900 -10.797681 -10.797681 -0.0082564943 -0.011278228 -0.0037096409 -0.009781614 -10.797681 0 358000 -10.797681 -10.797681 -0.0026368064 -0.0064113808 0.0022775553 -0.0037765936 -10.797681 0 358095 -10.797681 -10.797681 -8.0098722e-07 -3.8117622e-07 -2.4610533e-07 -1.7756801e-06 -10.797681 0 Loop time of 4.27703 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7973760784 -10.7976812801 -10.7976812801 Force two-norm initial, final = 0.0694319 1.52975e-07 Force max component initial, final = 0.0672956 3.78748e-08 Final line search alpha, max atom move = 0.5 1.89374e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7114 | 3.7114 | 3.7114 | 0.0 | 86.78 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.60 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 3.45 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.03 Other | | 0.3905 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358095 -10.793803 -10.793803 5.9190699 -3.3004386 1.0722097 19.985439 -10.793803 0 358100 -10.793925 -10.793925 -10.3187 -7.8519136 -9.8222697 -13.281915 -10.793925 0 358200 -10.793996 -10.793996 -0.12538646 -0.0025731306 -0.22591815 -0.14766809 -10.793996 0 358300 -10.793996 -10.793996 0.04119084 0.016800353 0.050301769 0.056470398 -10.793996 0 358400 -10.793996 -10.793996 -0.024460641 -0.0529628 0.056995664 -0.077414786 -10.793996 0 358500 -10.793996 -10.793996 0.0072263941 0.00044312523 0.0038436631 0.017392394 -10.793996 0 358560 -10.793996 -10.793996 0.0003331618 0.0010463268 -0.00012013192 7.3290565e-05 -10.793996 0 Loop time of 2.83296 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 = -10.7938032343 -10.7939960035 -10.7939960035 Force two-norm initial, final = 0.0545297 3.51709e-06 Force max component initial, final = 0.0526367 2.75669e-06 Final line search alpha, max atom move = 1 2.75669e-06 Iterations, force evaluations = 465 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4426 | 2.4426 | 2.4426 | 0.0 | 86.22 Neigh | 0.028163 | 0.028163 | 0.028163 | 0.0 | 0.99 Comm | 0.094657 | 0.094657 | 0.094657 | 0.0 | 3.34 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.03 Other | | 0.2665 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 358560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358560 -10.79113 -10.79113 4.2023766 -2.6239514 0.7088624 14.522219 -10.79113 0 358600 -10.791231 -10.791231 0.010132731 0.12125752 -0.078882841 -0.01197649 -10.791231 0 358700 -10.791235 -10.791235 0.098903636 0.057990724 0.12381435 0.11490583 -10.791235 0 358800 -10.791235 -10.791235 -0.024006032 0.024380545 0.05256451 -0.14896315 -10.791235 0 358900 -10.791235 -10.791235 -0.043997725 -0.0021311688 -0.12083268 -0.0090293286 -10.791235 0 359000 -10.791236 -10.791236 0.0035485593 0.0040337705 -0.013269092 0.019880999 -10.791236 0 359100 -10.791236 -10.791236 0.0048513942 0.0051410207 -0.0025038301 0.011916992 -10.791236 0 359200 -10.791236 -10.791236 0.00045330067 0.00093569979 -0.0017750702 0.0021992724 -10.791236 0 359300 -10.791236 -10.791236 -0.0013037472 -0.0010474468 -0.0018874573 -0.0009763374 -10.791236 0 359400 -10.791236 -10.791236 4.3222349e-05 6.0355417e-05 3.0195352e-05 3.9116277e-05 -10.791236 0 359417 -10.791236 -10.791236 2.8178095e-05 3.2897233e-05 2.16912e-05 2.9945851e-05 -10.791236 0 Loop time of 5.16706 on 1 procs for 857 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 = -10.7911295235 -10.7912357701 -10.7912357701 Force two-norm initial, final = 0.0397537 1.7954e-07 Force max component initial, final = 0.0382589 8.66892e-08 Final line search alpha, max atom move = 1 8.66892e-08 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4428 | 4.4428 | 4.4428 | 0.0 | 85.98 Neigh | 0.0032952 | 0.0032952 | 0.0032952 | 0.0 | 0.06 Comm | 0.1407 | 0.1407 | 0.1407 | 0.0 | 2.72 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.03 Other | | 0.5782 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 359417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359417 -10.789342 -10.789342 2.6505888 -1.7677505 0.39834336 9.3211734 -10.789342 0 359500 -10.789388 -10.789388 -0.021871722 -0.031628668 -0.019657709 -0.014328789 -10.789388 0 359600 -10.789388 -10.789388 -0.011467287 0.0090835232 -0.060976673 0.017491288 -10.789388 0 359700 -10.789388 -10.789388 -0.00051630862 -0.00080744194 -0.0019456267 0.0012041428 -10.789388 0 359800 -10.789388 -10.789388 -1.2496099e-05 0.00011542364 2.7841791e-05 -0.00018075373 -10.789388 0 359900 -10.789388 -10.789388 -0.00018185609 -0.00036899083 -0.00024932173 7.2744308e-05 -10.789388 0 360000 -10.789388 -10.789388 1.5297001e-05 6.9731373e-05 -5.9708268e-05 3.5867898e-05 -10.789388 0 360100 -10.789388 -10.789388 2.8013783e-05 -0.00010112889 0.00015108437 3.4085873e-05 -10.789388 0 360164 -10.789388 -10.789388 -4.7381701e-05 -3.4835834e-05 -5.3348191e-05 -5.3961078e-05 -10.789388 0 Loop time of 4.46173 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 = -10.7893419937 -10.7893884976 -10.7893884976 Force two-norm initial, final = 0.0255874 2.21645e-07 Force max component initial, final = 0.0245618 1.4219e-07 Final line search alpha, max atom move = 1 1.4219e-07 Iterations, force evaluations = 747 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8277 | 3.8277 | 3.8277 | 0.0 | 85.79 Neigh | 0.02369 | 0.02369 | 0.02369 | 0.0 | 0.53 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 2.24 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.03 Other | | 0.5086 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 360164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360164 -10.788452 -10.788452 1.1508283 -0.9446441 0.13060301 4.2665259 -10.788452 0 360200 -10.788463 -10.788463 -0.0037952219 -0.018780598 -0.086104982 0.093499915 -10.788463 0 360300 -10.788464 -10.788464 -0.0079433972 0.0073143921 0.014580762 -0.045725346 -10.788464 0 360400 -10.788464 -10.788464 -0.00022804021 0.0005961589 0.00054226196 -0.0018225415 -10.788464 0 360463 -10.788464 -10.788464 -0.00016254176 -0.00046890779 0.00069334405 -0.00071206155 -10.788464 0 Loop time of 1.7919 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7884521833 -10.7884637768 -10.7884637768 Force two-norm initial, final = 0.0118365 3.31537e-06 Force max component initial, final = 0.0112441 1.87658e-06 Final line search alpha, max atom move = 1 1.87658e-06 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 87.03 Neigh | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 5.60 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.94 Other | | 0.1138 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360463 -10.788476 -10.788476 -0.27957142 -0.22108932 -0.049578299 -0.56804663 -10.788476 0 360500 -10.788476 -10.788476 0.059480016 0.067808337 0.073728773 0.036902938 -10.788476 0 360600 -10.788476 -10.788476 0.0089828113 -0.043932018 0.007655612 0.06322484 -10.788476 0 360700 -10.788476 -10.788476 -0.036117216 -0.051911808 -0.022789754 -0.033650085 -10.788476 0 360800 -10.788476 -10.788476 -0.0030561974 0.0031270219 0.018212752 -0.030508366 -10.788476 0 360900 -10.788476 -10.788476 0.0022011693 0.00084157936 0.001384398 0.0043775307 -10.788476 0 361000 -10.788476 -10.788476 0.00015733496 0.0011062675 0.00085323667 -0.0014874993 -10.788476 0 361100 -10.788476 -10.788476 -0.0011251029 -0.0015266234 -0.0015797775 -0.00026890773 -10.788476 0 361200 -10.788476 -10.788476 8.1845011e-06 4.4123441e-05 8.8896848e-06 -2.8459623e-05 -10.788476 0 361300 -10.788476 -10.788476 0.00017875191 9.5918837e-05 0.0001220576 0.00031827929 -10.788476 0 361363 -10.788476 -10.788476 -6.9366184e-05 -3.2836678e-05 -8.1519514e-05 -9.3742361e-05 -10.788476 0 Loop time of 5.3768 on 1 procs for 900 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7884755099 -10.7884764605 -10.7884764605 Force two-norm initial, final = 0.00177221 3.54092e-07 Force max component initial, final = 0.00149713 2.47065e-07 Final line search alpha, max atom move = 1 2.47065e-07 Iterations, force evaluations = 900 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4097 | 4.4097 | 4.4097 | 0.0 | 82.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26402 | 0.26402 | 0.26402 | 0.0 | 4.91 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.41 Other | | 0.6806 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361363 -10.789411 -10.789411 -1.6348863 0.48326674 -0.20663961 -5.1812861 -10.789411 0 361400 -10.789423 -10.789423 -0.31340616 0.04668154 -0.96466661 -0.022233418 -10.789423 0 361500 -10.789424 -10.789424 0.014030335 0.027741064 0.01544547 -0.0010955287 -10.789424 0 361600 -10.789424 -10.789424 0.018096062 -0.0048298673 0.067757444 -0.0086393898 -10.789424 0 361700 -10.789424 -10.789424 0.016470196 0.043963278 -0.00016798424 0.0056152937 -10.789424 0 361800 -10.789424 -10.789424 -0.00056031408 0.0042414181 -0.0064342122 0.00051185182 -10.789424 0 361900 -10.789424 -10.789424 0.0010370236 0.0036670844 -0.0013422157 0.00078620213 -10.789424 0 361974 -10.789424 -10.789424 0.00036847266 0.0010717121 -0.00044758771 0.0004812936 -10.789424 0 Loop time of 3.68038 on 1 procs for 611 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 = -10.7894107003 -10.789423904 -10.789423904 Force two-norm initial, final = 0.0139835 3.74348e-06 Force max component initial, final = 0.0136556 2.82432e-06 Final line search alpha, max atom move = 1 2.82432e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.133 | 3.133 | 3.133 | 0.0 | 85.13 Neigh | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.06 Comm | 0.18456 | 0.18456 | 0.18456 | 0.0 | 5.01 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.03 Other | | 0.3591 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 361974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361974 -10.791237 -10.791237 -2.8980554 1.3096693 -0.41170063 -9.5921348 -10.791237 0 362000 -10.791277 -10.791277 0.48207984 0.44121643 0.51222036 0.49280272 -10.791277 0 362100 -10.791281 -10.791281 0.010243084 -0.29615195 0.15609729 0.17078392 -10.791281 0 362200 -10.791282 -10.791282 -0.033407282 -0.13099928 0.1633761 -0.13259867 -10.791282 0 362300 -10.791283 -10.791283 -0.00080538274 0.1164497 -0.084651037 -0.034214814 -10.791283 0 362400 -10.791283 -10.791283 0.0025698578 -0.023529723 0.021579659 0.009659638 -10.791283 0 362500 -10.791283 -10.791283 -6.3014867e-05 3.7229107e-05 -0.00014705179 -7.9221915e-05 -10.791283 0 362559 -10.791283 -10.791283 -1.6656064e-05 2.7953861e-05 -1.7727202e-05 -6.019485e-05 -10.791283 0 Loop time of 3.51696 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 = -10.7912365385 -10.7912833495 -10.7912833495 Force two-norm initial, final = 0.0260406 2.03706e-07 Force max component initial, final = 0.0252786 1.58634e-07 Final line search alpha, max atom move = 1 1.58634e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.936 | 2.936 | 2.936 | 0.0 | 83.48 Neigh | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.06 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 3.38 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.03 Other | | 0.4587 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 362559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362559 -10.793937 -10.793937 -4.1799911 2.1329688 -0.67925039 -13.993692 -10.793937 0 362600 -10.794026 -10.794026 0.49852975 0.23506445 1.122697 0.13782782 -10.794026 0 362700 -10.794038 -10.794038 -0.20997848 -0.30659592 0.11545388 -0.4387934 -10.794038 0 362800 -10.794039 -10.794039 0.1645795 0.15205711 0.09493062 0.24675078 -10.794039 0 362900 -10.794039 -10.794039 -0.0056359236 0.0097152861 0.0079755174 -0.034598574 -10.794039 0 363000 -10.794039 -10.794039 0.00076067765 0.0012386583 0.0017162586 -0.00067288399 -10.794039 0 363055 -10.794039 -10.794039 0.00016552175 0.00010846408 0.00014990118 0.00023819998 -10.794039 0 Loop time of 3.02054 on 1 procs for 496 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 = -10.7939370533 -10.7940389318 -10.7940389318 Force two-norm initial, final = 0.0380895 1.15975e-06 Force max component initial, final = 0.0368728 6.2765e-07 Final line search alpha, max atom move = 1 6.2765e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5116 | 2.5116 | 2.5116 | 0.0 | 83.15 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 0.77 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 6.28 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.03 Other | | 0.2948 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363055 -10.797525 -10.797525 -5.4942698 2.9103017 -1.0100551 -18.383056 -10.797525 0 363100 -10.797697 -10.797697 0.66949396 0.42102681 -0.96411751 2.5515726 -10.797697 0 363200 -10.797702 -10.797702 0.3826568 0.29878354 0.8680897 -0.018902846 -10.797702 0 363300 -10.797703 -10.797703 0.020690197 0.017388949 0.00040901337 0.044272629 -10.797703 0 363400 -10.797703 -10.797703 0.0047908282 0.0076848359 0.0016403814 0.0050472674 -10.797703 0 363500 -10.797703 -10.797703 0.0012510924 0.003378156 0.0019910525 -0.0016159314 -10.797703 0 363600 -10.797703 -10.797703 -0.00076226988 -0.0025800545 -0.00098456732 0.0012778122 -10.797703 0 363619 -10.797703 -10.797703 0.0004305987 0.00071457575 0.0008716154 -0.00029439504 -10.797703 0 Loop time of 3.41496 on 1 procs for 564 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 = -10.7975248709 -10.7977031645 -10.7977031645 Force two-norm initial, final = 0.0500889 3.61736e-06 Force max component initial, final = 0.0484282 2.29562e-06 Final line search alpha, max atom move = 1 2.29562e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8454 | 2.8454 | 2.8454 | 0.0 | 83.32 Neigh | 0.050573 | 0.050573 | 0.050573 | 0.0 | 1.48 Comm | 0.17562 | 0.17562 | 0.17562 | 0.0 | 5.14 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.03 Other | | 0.342 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 363619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363619 -10.802034 -10.802034 -6.9767929 3.1799439 -1.4455824 -22.66474 -10.802034 0 363700 -10.802302 -10.802302 -0.29031012 -0.051504606 -0.23273835 -0.5866874 -10.802302 0 363800 -10.802309 -10.802309 -0.042242465 -0.10831297 0.046384256 -0.064798677 -10.802309 0 363900 -10.802309 -10.802309 0.00022518069 -0.063604495 0.056409113 0.0078709237 -10.802309 0 364000 -10.802309 -10.802309 -1.2877159e-05 0.00053375789 0.00022225586 -0.00079464523 -10.802309 0 364100 -10.802309 -10.802309 0.00014066864 -8.5601732e-05 0.00071278979 -0.00020518215 -10.802309 0 Loop time of 2.95656 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 = -10.8020341459 -10.8023092698 -10.8023092698 Force two-norm initial, final = 0.061624 1.98462e-06 Force max component initial, final = 0.059691 1.87667e-06 Final line search alpha, max atom move = 1 1.87667e-06 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4298 | 2.4298 | 2.4298 | 0.0 | 82.18 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 3.58 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 3.78 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.3081 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364100 -10.807477 -10.807477 -8.2293236 3.4169194 -1.6452533 -26.459637 -10.807477 0 364200 -10.807847 -10.807847 -0.73228069 -1.234201 -0.12357084 -0.83907026 -10.807847 0 364300 -10.807854 -10.807854 0.28468324 0.23536641 0.64926632 -0.030583025 -10.807854 0 364400 -10.807855 -10.807855 -0.0028103855 -0.040230578 -0.20953858 0.241338 -10.807855 0 364500 -10.807856 -10.807856 -0.058757675 -0.095614089 -0.042749984 -0.037908951 -10.807856 0 364600 -10.807856 -10.807856 -0.001860193 -0.0051189417 0.00070849024 -0.0011701275 -10.807856 0 364700 -10.807856 -10.807856 -0.00014105315 -0.00015429003 -0.00016356395 -0.00010530546 -10.807856 0 364775 -10.807856 -10.807856 6.9348644e-05 0.00023855082 -4.0676545e-05 1.0171654e-05 -10.807856 0 Loop time of 4.0724 on 1 procs for 675 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 = -10.8074766367 -10.8078563805 -10.8078563805 Force two-norm initial, final = 0.0718289 7.19092e-07 Force max component initial, final = 0.0696608 6.27729e-07 Final line search alpha, max atom move = 1 6.27729e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3808 | 3.3808 | 3.3808 | 0.0 | 83.02 Neigh | 0.066553 | 0.066553 | 0.066553 | 0.0 | 1.63 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 3.11 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.03 Other | | 0.4969 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 364775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364775 -10.813758 -10.813758 -9.1789892 3.4191174 -1.6380094 -29.318076 -10.813758 0 364800 -10.814151 -10.814151 1.9338684 3.331477 0.79236807 1.6777601 -10.814151 0 364900 -10.814208 -10.814208 -0.27842153 0.99675162 -1.1052232 -0.72679303 -10.814208 0 365000 -10.814226 -10.814226 -0.15892159 0.54611535 -0.83803481 -0.18484532 -10.814226 0 365100 -10.814229 -10.814229 0.32642701 0.62253922 0.068756262 0.28798553 -10.814229 0 365200 -10.814231 -10.814231 0.031207645 0.050651182 0.028019488 0.014952266 -10.814231 0 365300 -10.814231 -10.814231 0.0098352785 0.020892581 -0.003460023 0.012073278 -10.814231 0 365400 -10.814232 -10.814232 0.0075876472 -0.00077699524 0.014235937 0.0093040001 -10.814232 0 365500 -10.814232 -10.814232 -0.0050802875 -0.0068885417 -0.01525072 0.0068983996 -10.814232 0 365565 -10.814232 -10.814232 1.8299907e-05 3.1632305e-06 5.1535154e-05 2.0133697e-07 -10.814232 0 Loop time of 4.83094 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8137581563 -10.8142316049 -10.8142316049 Force two-norm initial, final = 0.0794597 2.905e-07 Force max component initial, final = 0.0771547 1.35571e-07 Final line search alpha, max atom move = 1 1.35571e-07 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 72.67 Neigh | 0.090444 | 0.090444 | 0.090444 | 0.0 | 1.87 Comm | 0.22499 | 0.22499 | 0.22499 | 0.0 | 4.66 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.03 Other | | 1.003 | | | 20.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 365565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365565 -10.820637 -10.820637 -9.622527 3.3591585 -1.4622081 -30.764531 -10.820637 0 365600 -10.8211 -10.8211 -0.33378474 -1.0398409 -1.5018309 1.5403176 -10.8211 0 365700 -10.821166 -10.821166 -0.045682221 -0.065821635 -0.10216889 0.030943862 -10.821166 0 365800 -10.821168 -10.821168 0.025328062 0.094026928 0.018027062 -0.036069804 -10.821168 0 365900 -10.821168 -10.821168 -0.032208865 -0.023972719 -0.055107927 -0.017545948 -10.821168 0 366000 -10.821168 -10.821168 0.0025842477 0.0075491023 0.0017133703 -0.0015097296 -10.821168 0 366100 -10.821168 -10.821168 -0.0005715876 -0.00035937997 -4.783925e-05 -0.0013075436 -10.821168 0 366135 -10.821168 -10.821168 -7.5814175e-06 -0.00013649406 2.1841205e-05 9.1908606e-05 -10.821168 0 Loop time of 3.48642 on 1 procs for 570 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 = -10.8206367386 -10.8211681722 -10.8211681722 Force two-norm initial, final = 0.0833124 5.38806e-07 Force max component initial, final = 0.0809254 3.58837e-07 Final line search alpha, max atom move = 1 3.58837e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.996 | 2.996 | 2.996 | 0.0 | 85.93 Neigh | 0.096281 | 0.096281 | 0.096281 | 0.0 | 2.76 Comm | 0.082623 | 0.082623 | 0.082623 | 0.0 | 2.37 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.62 Other | | 0.2898 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 366135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366135 -10.827702 -10.827702 -9.4374667 3.210289 -1.1241117 -30.398577 -10.827702 0 366200 -10.828219 -10.828219 -0.92965144 -0.76144772 -0.93515314 -1.0923535 -10.828219 0 366300 -10.82823 -10.82823 -0.051887507 -0.15256526 0.06402817 -0.067125434 -10.82823 0 366400 -10.82823 -10.82823 -0.056775237 -0.17792107 0.018198724 -0.010603369 -10.82823 0 366500 -10.82823 -10.82823 0.0012054807 -0.0051205828 0.012391298 -0.0036542732 -10.82823 0 366600 -10.82823 -10.82823 0.004110237 0.00023336701 0.0088897024 0.0032076417 -10.82823 0 366700 -10.82823 -10.82823 0.0054118679 0.0029541359 0.0061693136 0.0071121541 -10.82823 0 366800 -10.82823 -10.82823 0.0011488428 -0.0041124117 0.005811651 0.0017472892 -10.82823 0 366900 -10.82823 -10.82823 -0.00010643882 -0.00025276439 -0.00080249516 0.00073594311 -10.82823 0 366996 -10.82823 -10.82823 -4.5162741e-07 -4.8950027e-07 -5.3193579e-07 -3.3344616e-07 -10.82823 0 Loop time of 5.25972 on 1 procs for 861 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 = -10.8277021263 -10.8282303075 -10.8282303075 Force two-norm initial, final = 0.0822922 2.51369e-09 Force max component initial, final = 0.079927 1.39813e-09 Final line search alpha, max atom move = 1 1.39813e-09 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.283 | 4.283 | 4.283 | 0.0 | 81.43 Neigh | 0.1439 | 0.1439 | 0.1439 | 0.0 | 2.74 Comm | 0.17531 | 0.17531 | 0.17531 | 0.0 | 3.33 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.42 Other | | 0.6351 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 366996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366996 -10.834347 -10.834347 -8.6134376 2.5171472 -0.65040838 -27.707052 -10.834347 0 367000 -10.834601 -10.834601 -8.8763123 -11.075939 14.113846 -29.666844 -10.834601 0 367100 -10.834789 -10.834789 0.20483651 0.75709314 0.36844682 -0.51103043 -10.834789 0 367200 -10.834791 -10.834791 0.03585006 0.27555289 0.056304174 -0.22430688 -10.834791 0 367300 -10.834792 -10.834792 0.036997465 0.0012562401 0.036761124 0.072975032 -10.834792 0 367400 -10.834792 -10.834792 0.0091858197 0.003266864 0.01474681 0.0095437846 -10.834792 0 367500 -10.834792 -10.834792 0.00074144458 0.00057293116 0.00094653132 0.00070487125 -10.834792 0 367600 -10.834792 -10.834792 4.5618618e-05 4.2875412e-06 2.2454975e-05 0.00011011334 -10.834792 0 367700 -10.834792 -10.834792 5.7398679e-06 3.1501406e-05 0.00030701974 -0.00032130154 -10.834792 0 367707 -10.834792 -10.834792 8.7363295e-08 1.5545397e-05 -7.3008832e-06 -7.982424e-06 -10.834792 0 Loop time of 4.33128 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8343468691 -10.8347921326 -10.8347921326 Force two-norm initial, final = 0.0749106 8.67703e-08 Force max component initial, final = 0.0728194 4.0835e-08 Final line search alpha, max atom move = 0.5 2.04175e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7214 | 3.7214 | 3.7214 | 0.0 | 85.92 Neigh | 0.080681 | 0.080681 | 0.080681 | 0.0 | 1.86 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 2.50 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.4192 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 37 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 : 367707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367707 -10.839789 -10.839789 -7.0245222 1.1689176 -0.012363133 -22.230121 -10.839789 0 367800 -10.840066 -10.840066 -0.19597919 -1.0614972 -0.24920805 0.72276765 -10.840066 0 367900 -10.840078 -10.840078 0.074260545 0.066456324 0.059483548 0.096841764 -10.840078 0 368000 -10.840079 -10.840079 -0.040362676 -0.10008148 -0.13863051 0.11762397 -10.840079 0 368100 -10.840079 -10.840079 -0.0016727356 -0.00065872894 -0.0055155321 0.0011560543 -10.840079 0 368200 -10.840079 -10.840079 0.00015456968 -0.00014657584 7.878011e-05 0.00053150478 -10.840079 0 368210 -10.840079 -10.840079 0.00071685084 0.0010317673 0.0012524603 -0.00013367511 -10.840079 0 Loop time of 3.11123 on 1 procs for 503 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 = -10.8397885962 -10.8400787262 -10.8400787262 Force two-norm initial, final = 0.059966 4.27976e-06 Force max component initial, final = 0.0584035 3.28965e-06 Final line search alpha, max atom move = 1 3.28965e-06 Iterations, force evaluations = 503 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4935 | 2.4935 | 2.4935 | 0.0 | 80.15 Neigh | 0.10251 | 0.10251 | 0.10251 | 0.0 | 3.29 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 4.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.3804 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 368210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368210 -10.843215 -10.843215 -4.5789804 -0.63908188 0.84026246 -13.938122 -10.843215 0 368300 -10.843328 -10.843328 -0.063379521 0.92700361 -0.12307981 -0.99406236 -10.843328 0 368400 -10.843331 -10.843331 0.029588454 0.08735481 0.14958519 -0.14817464 -10.843331 0 368500 -10.843332 -10.843332 -0.019959673 -0.029747845 0.01301643 -0.043147604 -10.843332 0 368600 -10.843332 -10.843332 0.024773214 0.047482422 0.0014791368 0.025358084 -10.843332 0 368700 -10.843332 -10.843332 0.00060034935 0.00068058255 0.00048368341 0.00063678208 -10.843332 0 368800 -10.843332 -10.843332 0.0011600236 -0.00068548352 0.0031522337 0.0010133204 -10.843332 0 368900 -10.843332 -10.843332 0.00036965786 -2.7506028e-05 0.00068738611 0.00044909348 -10.843332 0 368916 -10.843332 -10.843332 -1.226221e-07 -1.0580662e-05 -3.6166638e-06 1.382946e-05 -10.843332 0 Loop time of 4.24419 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8432150605 -10.8433316875 -10.8433316875 Force two-norm initial, final = 0.0376894 4.32851e-07 Force max component initial, final = 0.036608 1.03958e-07 Final line search alpha, max atom move = 0.5 5.19788e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4778 | 3.4778 | 3.4778 | 0.0 | 81.94 Neigh | 0.044003 | 0.044003 | 0.044003 | 0.0 | 1.04 Comm | 0.22527 | 0.22527 | 0.22527 | 0.0 | 5.31 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.51 Other | | 0.4752 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368916 -10.844047 -10.844047 -1.2719887 -2.470176 2.010875 -3.3566652 -10.844047 0 369000 -10.844059 -10.844059 -0.018652453 -0.053496742 -0.046833648 0.04437303 -10.844059 0 369100 -10.844059 -10.844059 0.054550311 -0.053950299 0.15385353 0.063747704 -10.844059 0 369200 -10.844059 -10.844059 0.014357863 0.030261056 0.031479652 -0.01866712 -10.844059 0 369300 -10.844059 -10.844059 -0.0014969218 -0.0018293842 -0.0023771054 -0.0002842758 -10.844059 0 369346 -10.844059 -10.844059 -0.00048592411 -0.0005253615 -0.00057305574 -0.0003593551 -10.844059 0 Loop time of 2.58661 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 = -10.8440467703 -10.8440593742 -10.8440593742 Force two-norm initial, final = 0.012475 2.75156e-06 Force max component initial, final = 0.00881459 1.5047e-06 Final line search alpha, max atom move = 1 1.5047e-06 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.212 | 2.212 | 2.212 | 0.0 | 85.52 Neigh | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.08 Comm | 0.096708 | 0.096708 | 0.096708 | 0.0 | 3.74 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.03 Other | | 0.2748 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369346 -10.842217 -10.842217 2.3033258 -4.1099996 3.252927 7.7670498 -10.842217 0 369400 -10.842253 -10.842253 0.064382254 0.075473806 -0.040189414 0.15786237 -10.842253 0 369500 -10.842254 -10.842254 0.088234209 0.036394711 0.13306524 0.095242675 -10.842254 0 369600 -10.842254 -10.842254 -0.0060624316 -0.0049677514 -0.0051543802 -0.0080651631 -10.842254 0 369700 -10.842254 -10.842254 -2.7054883e-07 -6.9688897e-06 -1.4855484e-05 2.1012728e-05 -10.842254 0 369800 -10.842254 -10.842254 -0.00012433025 -0.00012876212 -0.00017088855 -7.3340073e-05 -10.842254 0 369900 -10.842254 -10.842254 9.9552922e-06 -3.207204e-06 3.7786514e-06 2.9294429e-05 -10.842254 0 369939 -10.842254 -10.842254 -4.2372273e-07 -6.4155544e-07 -6.9864113e-07 6.9028366e-08 -10.842254 0 Loop time of 3.55433 on 1 procs for 593 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 = -10.8422166969 -10.8422541739 -10.8422541739 Force two-norm initial, final = 0.025086 3.90839e-09 Force max component initial, final = 0.0203953 1.83454e-09 Final line search alpha, max atom move = 1 1.83454e-09 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0204 | 3.0204 | 3.0204 | 0.0 | 84.98 Neigh | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.06 Comm | 0.13954 | 0.13954 | 0.13954 | 0.0 | 3.93 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.03 Other | | 0.3908 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 369939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369939 -10.838243 -10.838243 5.3838745 -5.311804 4.2326708 17.230757 -10.838243 0 370000 -10.838393 -10.838393 -0.37711513 -0.60451323 1.1749121 -1.7017442 -10.838393 0 370100 -10.838401 -10.838401 0.076067535 -0.070047227 0.20972392 0.088525912 -10.838401 0 370200 -10.838402 -10.838402 0.059899217 -0.12227851 0.23399268 0.067983483 -10.838402 0 370300 -10.838402 -10.838402 -0.0067554501 -0.0044501885 0.020848085 -0.036664247 -10.838402 0 370400 -10.838402 -10.838402 -0.019666975 -0.026287107 -0.01881986 -0.013893958 -10.838402 0 370489 -10.838402 -10.838402 4.0553959e-05 -9.5380117e-05 -3.5711101e-05 0.0002527531 -10.838402 0 Loop time of 3.32499 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 = -10.8382434949 -10.8384017073 -10.8384017073 Force two-norm initial, final = 0.0497139 7.61818e-07 Force max component initial, final = 0.0452497 6.6371e-07 Final line search alpha, max atom move = 1 6.6371e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9742 | 2.9742 | 2.9742 | 0.0 | 89.45 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.78 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 3.42 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.03 Other | | 0.21 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 370489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370489 -10.832973 -10.832973 7.4952496 -5.9121106 4.7441023 23.653757 -10.832973 0 370500 -10.833201 -10.833201 -0.5351586 -0.52090804 -0.85850077 -0.22606698 -10.833201 0 370600 -10.833258 -10.833258 -0.023786079 -0.28600282 -0.046168146 0.26081273 -10.833258 0 370700 -10.833259 -10.833259 0.0030030619 0.0040604583 0.011299431 -0.0063507032 -10.833259 0 370800 -10.833259 -10.833259 -0.00133259 -0.0032151417 -0.0037370599 0.0029544315 -10.833259 0 370864 -10.833259 -10.833259 6.3123237e-06 1.0623004e-05 -3.1720611e-06 1.1486028e-05 -10.833259 0 Loop time of 2.25854 on 1 procs for 375 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8329725623 -10.8332587064 -10.8332587064 Force two-norm initial, final = 0.0667233 3.50484e-07 Force max component initial, final = 0.0621298 7.42123e-08 Final line search alpha, max atom move = 0.5 3.71061e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8926 | 1.8926 | 1.8926 | 0.0 | 83.80 Neigh | 0.025842 | 0.025842 | 0.025842 | 0.0 | 1.14 Comm | 0.091029 | 0.091029 | 0.091029 | 0.0 | 4.03 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.021105 | 0.021105 | 0.021105 | 0.0 | 0.93 Other | | 0.2278 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 370864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370864 -10.829308 -10.829308 5.6758999 0.93871861 -1.757048 17.846029 -10.829308 0 370900 -10.829463 -10.829463 -0.0018554119 0.13167001 -0.0802371 -0.056999143 -10.829463 0 371000 -10.829471 -10.829471 0.026625501 -0.17735558 0.018277815 0.23895426 -10.829471 0 371100 -10.829471 -10.829471 0.069265155 0.082846347 0.055886021 0.069063097 -10.829471 0 371200 -10.829471 -10.829471 -0.0024100287 0.0068916379 -0.0075149884 -0.0066067357 -10.829471 0 371300 -10.829471 -10.829471 0.0074293339 0.0048375189 0.0040843173 0.013366165 -10.829471 0 371400 -10.829471 -10.829471 -0.002173866 -9.5784797e-05 6.2489276e-05 -0.0064883024 -10.829471 0 371500 -10.829471 -10.829471 5.1722677e-06 -0.00014580606 -0.00013052222 0.00029184509 -10.829471 0 371568 -10.829471 -10.829471 -3.103818e-06 -1.1917174e-05 -1.2386959e-05 1.4992679e-05 -10.829471 0 Loop time of 4.26473 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8293081393 -10.8294706983 -10.8294706983 Force two-norm initial, final = 0.0483255 1.43727e-07 Force max component initial, final = 0.0468884 3.93897e-08 Final line search alpha, max atom move = 0.5 1.96949e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5912 | 3.5912 | 3.5912 | 0.0 | 84.21 Neigh | 0.048326 | 0.048326 | 0.048326 | 0.0 | 1.13 Comm | 0.12341 | 0.12341 | 0.12341 | 0.0 | 2.89 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.03 Other | | 0.5002 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 371568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371568 -10.823042 -10.823042 9.1393032 -5.4775939 3.937375 28.958129 -10.823042 0 371600 -10.823423 -10.823423 -5.0398969 -6.8755029 -4.1660856 -4.0781023 -10.823423 0 371700 -10.823451 -10.823451 -0.18023615 -0.45917949 0.10662068 -0.18814964 -10.823451 0 371800 -10.823453 -10.823453 -0.061849024 -0.21105996 0.065312531 -0.039799644 -10.823453 0 371900 -10.823453 -10.823453 -0.08473563 -0.088066682 -0.047227427 -0.11891278 -10.823453 0 372000 -10.823453 -10.823453 -0.01113372 -0.0016630361 -0.019065686 -0.012672439 -10.823453 0 372100 -10.823453 -10.823453 -0.0086815548 -0.0040674503 -0.007147368 -0.014829846 -10.823453 0 372200 -10.823453 -10.823453 4.0976304e-05 0.004556879 -0.0026941431 -0.001739807 -10.823453 0 372300 -10.823453 -10.823453 0.00021008758 -0.0035745933 0.0014414449 0.0027634112 -10.823453 0 372400 -10.823453 -10.823453 2.4482217e-05 0.00033225747 -0.00040105715 0.00014224633 -10.823453 0 372500 -10.823453 -10.823453 3.3912276e-07 -3.8293123e-06 3.5133307e-06 1.3333498e-06 -10.823453 0 372600 -10.823453 -10.823453 8.4292274e-09 8.9820375e-08 -1.2131028e-07 5.6777584e-08 -10.823453 0 372625 -10.823453 -10.823453 1.4851385e-10 -1.5314201e-09 -3.5148421e-09 5.4918038e-09 -10.823453 0 Loop time of 6.36757 on 1 procs for 1057 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 = -10.8230418481 -10.8234531316 -10.8234531316 Force two-norm initial, final = 0.0799172 9.80336e-11 Force max component initial, final = 0.0761013 2.02468e-11 Final line search alpha, max atom move = 0.5 1.01234e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2851 | 5.2851 | 5.2851 | 0.0 | 83.00 Neigh | 0.051432 | 0.051432 | 0.051432 | 0.0 | 0.81 Comm | 0.23373 | 0.23373 | 0.23373 | 0.0 | 3.67 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.67 Other | | 0.7539 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 372625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372625 -10.81732 -10.81732 8.8834163 -5.4427171 3.6820659 28.4109 -10.81732 0 372700 -10.817709 -10.817709 0.090028327 1.0760457 -1.1221688 0.31620812 -10.817709 0 372800 -10.817712 -10.817712 -0.0038862421 -0.024103051 0.00035836365 0.012085961 -10.817712 0 372900 -10.817712 -10.817712 -0.0089987941 -0.0008301084 -0.014582218 -0.011584056 -10.817712 0 373000 -10.817712 -10.817712 0.0003930559 0.002365723 -0.01372097 0.012534415 -10.817712 0 373100 -10.817712 -10.817712 -0.00035049592 -0.00078020521 -0.00027874242 7.459867e-06 -10.817712 0 373200 -10.817712 -10.817712 -1.6008209e-06 -6.8130326e-07 -8.6711602e-07 -3.2540435e-06 -10.817712 0 373300 -10.817712 -10.817712 3.3603241e-09 9.7838845e-09 1.0895378e-08 -1.059829e-08 -10.817712 0 373331 -10.817712 -10.817712 1.3984004e-10 -1.5612492e-10 5.4867692e-10 2.6968134e-11 -10.817712 0 Loop time of 4.27646 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8173204211 -10.8177115203 -10.8177115203 Force two-norm initial, final = 0.0783537 3.27929e-11 Force max component initial, final = 0.0746906 8.12816e-12 Final line search alpha, max atom move = 0.5 4.06408e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7065 | 3.7065 | 3.7065 | 0.0 | 86.67 Neigh | 0.050563 | 0.050563 | 0.050563 | 0.0 | 1.18 Comm | 0.082942 | 0.082942 | 0.082942 | 0.0 | 1.94 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.03 Other | | 0.4348 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 373331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373331 -10.812301 -10.812301 8.0065256 -4.9940431 3.162904 25.850716 -10.812301 0 373400 -10.812612 -10.812612 0.0103752 -0.12926042 0.32167644 -0.16129042 -10.812612 0 373500 -10.812619 -10.812619 -0.23476478 -0.26163927 0.087393433 -0.5300485 -10.812619 0 373600 -10.812622 -10.812622 0.0090494276 0.16782475 -0.055113565 -0.0855629 -10.812622 0 373700 -10.812623 -10.812623 0.073989921 0.10746119 0.06066595 0.05384262 -10.812623 0 373800 -10.812623 -10.812623 0.021838388 0.040012021 0.021024624 0.0044785203 -10.812623 0 373900 -10.812623 -10.812623 -3.9125627e-05 0.0013073411 0.0011083159 -0.0025330339 -10.812623 0 373929 -10.812623 -10.812623 -0.00021295418 -0.00025460093 -0.00010662386 -0.00027763776 -10.812623 0 Loop time of 3.6527 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 = -10.8123008703 -10.8126234322 -10.8126234322 Force two-norm initial, final = 0.0712373 1.12257e-06 Force max component initial, final = 0.0679855 7.30141e-07 Final line search alpha, max atom move = 1 7.30141e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1485 | 3.1485 | 3.1485 | 0.0 | 86.20 Neigh | 0.052509 | 0.052509 | 0.052509 | 0.0 | 1.44 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 2.96 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.042025 | 0.042025 | 0.042025 | 0.0 | 1.15 Other | | 0.3015 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 373929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373929 -10.808155 -10.808155 6.7406405 -4.1822248 2.5769364 21.82721 -10.808155 0 374000 -10.808386 -10.808386 -0.10524557 -0.51409137 0.65795732 -0.45960268 -10.808386 0 374100 -10.808387 -10.808387 0.0019441561 -0.015582097 0.0052660457 0.01614852 -10.808387 0 374200 -10.808387 -10.808387 0.00024931276 -4.0592707e-05 0.00018264497 0.00060588601 -10.808387 0 374300 -10.808387 -10.808387 0.0025493408 0.0014884203 0.0031231828 0.0030364193 -10.808387 0 374400 -10.808387 -10.808387 3.3042785e-06 4.4277671e-05 1.3328234e-05 -4.769307e-05 -10.808387 0 374500 -10.808387 -10.808387 -1.8323626e-06 -1.8112329e-06 -1.1591685e-06 -2.5266865e-06 -10.808387 0 374600 -10.808387 -10.808387 -1.9898977e-07 3.8288804e-08 -1.4439129e-06 8.0865479e-07 -10.808387 0 374635 -10.808387 -10.808387 5.8137422e-10 -9.9525709e-10 1.7241924e-09 1.0151874e-09 -10.808387 0 Loop time of 4.25148 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8081545209 -10.8083874138 -10.8083874138 Force two-norm initial, final = 0.0601165 7.74335e-11 Force max component initial, final = 0.0574241 1.84413e-11 Final line search alpha, max atom move = 0.5 9.22066e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6882 | 3.6882 | 3.6882 | 0.0 | 86.75 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 1.06 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 3.37 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.03 Other | | 0.3732 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 374635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374635 -10.804943 -10.804943 5.0989731 -3.4805802 1.9774262 16.800073 -10.804943 0 374700 -10.805083 -10.805083 0.24992493 0.47438216 0.27092717 0.0044654584 -10.805083 0 374800 -10.805086 -10.805086 -0.16315608 -0.11710153 -0.20263127 -0.16973544 -10.805086 0 374900 -10.805086 -10.805086 0.014928509 0.0023836521 0.001352291 0.041049583 -10.805086 0 375000 -10.805086 -10.805086 -0.0018934109 -0.01826523 0.019740935 -0.0071559377 -10.805086 0 375100 -10.805086 -10.805086 0.0036365906 0.0062356771 0.0030922404 0.0015818543 -10.805086 0 375200 -10.805086 -10.805086 -0.00043727125 -0.00080304485 -0.0010290703 0.00052030145 -10.805086 0 375246 -10.805086 -10.805086 -0.0006123123 -0.0007882821 -0.00042929649 -0.0006193583 -10.805086 0 Loop time of 3.65881 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 = -10.8049425245 -10.8050858225 -10.8050858225 Force two-norm initial, final = 0.0464454 2.88124e-06 Force max component initial, final = 0.0442119 2.07508e-06 Final line search alpha, max atom move = 1 2.07508e-06 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2118 | 3.2118 | 3.2118 | 0.0 | 87.78 Neigh | 0.024642 | 0.024642 | 0.024642 | 0.0 | 0.67 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 3.27 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.03 Other | | 0.3015 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375246 -10.802663 -10.802663 3.3076125 -2.9526668 1.3382199 11.537284 -10.802663 0 375300 -10.802733 -10.802733 -0.76662372 -0.72534838 -0.47547281 -1.09905 -10.802733 0 375400 -10.802734 -10.802734 -0.018678925 -0.057979988 -0.00079602737 0.0027392412 -10.802734 0 375500 -10.802734 -10.802734 9.4557624e-05 -0.00014816515 0.00018964089 0.00024219714 -10.802734 0 375600 -10.802734 -10.802734 1.4463895e-08 6.0230937e-10 1.3910281e-07 -9.6313438e-08 -10.802734 0 375610 -10.802734 -10.802734 1.6355455e-06 -1.206645e-05 3.8643247e-06 1.3108762e-05 -10.802734 0 Loop time of 2.19315 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 = -10.8026627297 -10.8027341797 -10.8027341797 Force two-norm initial, final = 0.0322635 5.18441e-08 Force max component initial, final = 0.0303693 3.45054e-08 Final line search alpha, max atom move = 1 3.45054e-08 Iterations, force evaluations = 364 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9414 | 1.9414 | 1.9414 | 0.0 | 88.52 Neigh | 0.0032253 | 0.0032253 | 0.0032253 | 0.0 | 0.15 Comm | 0.074211 | 0.074211 | 0.074211 | 0.0 | 3.38 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.1735 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 375610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375610 -10.801308 -10.801308 1.8630435 -1.8728047 0.79664554 6.6652895 -10.801308 0 375700 -10.801333 -10.801333 -0.020347727 -0.14844897 -0.060035341 0.14744113 -10.801333 0 375800 -10.801334 -10.801334 0.023932503 0.022932723 0.03104614 0.017818646 -10.801334 0 375900 -10.801334 -10.801334 -0.0065543717 -0.0045251891 -0.01257949 -0.0025584365 -10.801334 0 375995 -10.801334 -10.801334 0.0001015448 -0.00038835187 -0.00018998272 0.00088296899 -10.801334 0 Loop time of 2.33173 on 1 procs for 385 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 = -10.8013078758 -10.8013336425 -10.8013336425 Force two-norm initial, final = 0.0187952 3.34058e-06 Force max component initial, final = 0.0175477 2.32457e-06 Final line search alpha, max atom move = 1 2.32457e-06 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 85.74 Neigh | 0.040015 | 0.040015 | 0.040015 | 0.0 | 1.72 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 2.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.03 Other | | 0.2411 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 375995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375995 -10.800889 -10.800889 0.50272852 -0.66527153 0.22065476 1.9528023 -10.800889 0 376000 -10.800892 -10.800892 -0.1273959 0.24483587 -0.13617752 -0.49084605 -10.800892 0 376100 -10.800893 -10.800893 -0.028072914 -0.086556032 -0.0037031318 0.0060404213 -10.800893 0 376200 -10.800893 -10.800893 -0.037913695 -0.074989464 -0.0052602518 -0.033491368 -10.800893 0 376300 -10.800893 -10.800893 -0.038661833 -0.06811634 -0.010766978 -0.03710218 -10.800893 0 376400 -10.800893 -10.800893 -0.033731322 -0.037754715 -0.030362652 -0.033076601 -10.800893 0 376500 -10.800893 -10.800893 6.8910191e-05 -0.00017634672 0.00047422726 -9.1149972e-05 -10.800893 0 376600 -10.800893 -10.800893 5.1823859e-05 -7.6983295e-06 8.4002437e-05 7.9167469e-05 -10.800893 0 376700 -10.800893 -10.800893 -7.7826838e-10 1.6100555e-08 -1.5728205e-08 -2.7071555e-09 -10.800893 0 376701 -10.800893 -10.800893 -7.7826838e-10 1.6100555e-08 -1.5728205e-08 -2.7071555e-09 -10.800893 0 Loop time of 4.24444 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8008892646 -10.8008927155 -10.8008927155 Force two-norm initial, final = 0.00567221 4.84578e-09 Force max component initial, final = 0.00514162 1.18208e-09 Final line search alpha, max atom move = 0.5 5.9104e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6686 | 3.6686 | 3.6686 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 3.37 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.03 Other | | 0.4311 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 376701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376701 -10.801416 -10.801416 -0.95600652 0.33689529 -0.38752231 -2.8173925 -10.801416 0 376800 -10.80142 -10.80142 -0.00069173918 0.014214518 -0.029103413 0.012813678 -10.80142 0 376900 -10.80142 -10.80142 0.022871166 -0.0015116207 0.029588034 0.040537084 -10.80142 0 377000 -10.80142 -10.80142 -0.0017102631 -0.015545678 0.012082547 -0.0016676582 -10.80142 0 377100 -10.80142 -10.80142 0.00022291327 0.00048899498 0.00038482574 -0.0002050809 -10.80142 0 377163 -10.80142 -10.80142 -0.00054360527 -0.00066691758 -0.0006047905 -0.00035910774 -10.80142 0 Loop time of 2.7853 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 = -10.8014157563 -10.8014201205 -10.8014201205 Force two-norm initial, final = 0.00769532 2.65779e-06 Force max component initial, final = 0.00741824 1.75592e-06 Final line search alpha, max atom move = 1 1.75592e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 82.02 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.77 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 4.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.021207 | 0.021207 | 0.021207 | 0.0 | 0.76 Other | | 0.3439 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 377163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377163 -10.802879 -10.802879 -2.3811263 1.4072707 -0.9931395 -7.5575101 -10.802879 0 377200 -10.802906 -10.802906 -0.082041454 -0.048587805 -0.075924701 -0.12161186 -10.802906 0 377300 -10.802907 -10.802907 0.001862868 -0.017461031 0.011822598 0.011227037 -10.802907 0 377400 -10.802908 -10.802908 -0.0084522878 -0.004505398 -0.012397018 -0.0084544475 -10.802908 0 377500 -10.802908 -10.802908 -0.00011864714 -0.00088316062 0.0016946549 -0.0011674357 -10.802908 0 377530 -10.802908 -10.802908 0.00086669452 0.00040940629 0.0015815596 0.00060911767 -10.802908 0 Loop time of 2.21458 on 1 procs for 367 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 = -10.8028788187 -10.8029075121 -10.8029075121 Force two-norm initial, final = 0.0207988 4.77079e-06 Force max component initial, final = 0.0198982 4.16369e-06 Final line search alpha, max atom move = 1 4.16369e-06 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8072 | 1.8072 | 1.8072 | 0.0 | 81.60 Neigh | 0.003376 | 0.003376 | 0.003376 | 0.0 | 0.15 Comm | 0.074286 | 0.074286 | 0.074286 | 0.0 | 3.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.03 Other | | 0.3288 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 377530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377530 -10.805274 -10.805274 -3.7423559 2.4191294 -1.5263501 -12.119847 -10.805274 0 377600 -10.805342 -10.805342 0.15291777 0.54416813 0.74565508 -0.83106989 -10.805342 0 377700 -10.805347 -10.805347 0.29242476 0.37899871 0.46376014 0.034515436 -10.805347 0 377800 -10.805348 -10.805348 0.062789296 0.049294336 0.19353019 -0.054456641 -10.805348 0 377900 -10.805348 -10.805348 0.049681609 0.081905799 0.028695464 0.038443565 -10.805348 0 378000 -10.805348 -10.805348 -0.026144411 0.029733769 -0.066565646 -0.041601357 -10.805348 0 378100 -10.805348 -10.805348 -0.003069037 -0.018032026 0.0060173309 0.0028075837 -10.805348 0 378200 -10.805348 -10.805348 0.001256296 0.0018710732 0.0012444129 0.00065340176 -10.805348 0 378300 -10.805348 -10.805348 7.1592961e-05 -0.00010218644 0.0010440997 -0.00072713437 -10.805348 0 378400 -10.805348 -10.805348 3.3020686e-06 -1.7770383e-05 -3.8417755e-05 6.6094344e-05 -10.805348 0 378498 -10.805348 -10.805348 2.2580548e-05 1.1680607e-05 2.2854253e-05 3.3206784e-05 -10.805348 0 Loop time of 5.84535 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 = -10.8052737117 -10.8053484167 -10.8053484167 Force two-norm initial, final = 0.0334207 1.23658e-07 Force max component initial, final = 0.0319067 8.7421e-08 Final line search alpha, max atom move = 1 8.7421e-08 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0326 | 5.0326 | 5.0326 | 0.0 | 86.10 Neigh | 0.044091 | 0.044091 | 0.044091 | 0.0 | 0.75 Comm | 0.1567 | 0.1567 | 0.1567 | 0.0 | 2.68 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.38 Other | | 0.5895 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 378498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378498 -10.808592 -10.808592 -5.1431116 3.0535803 -2.0709237 -16.411991 -10.808592 0 378500 -10.8086 -10.8086 -1.5364613 -2.1755628 -2.1084008 -0.32542034 -10.8086 0 378600 -10.808731 -10.808731 0.0055687105 0.058860146 -0.10908643 0.066932416 -10.808731 0 378700 -10.808732 -10.808732 0.041500768 -0.10905408 0.011621258 0.22193512 -10.808732 0 378800 -10.808732 -10.808732 0.0077168164 0.0053190943 0.018103919 -0.00027256473 -10.808732 0 378900 -10.808732 -10.808732 0.0054923984 0.0073272813 0.014030238 -0.0048803246 -10.808732 0 379000 -10.808732 -10.808732 0.00077726138 0.00062805878 -0.0010855051 0.0027892305 -10.808732 0 379100 -10.808732 -10.808732 -0.002475523 -0.0046871821 -0.0022844183 -0.00045496868 -10.808732 0 379200 -10.808732 -10.808732 -0.00078219188 -0.00079248439 -0.00076681659 -0.00078727465 -10.808732 0 379300 -10.808732 -10.808732 0.0027017986 0.0041602355 0.0033022673 0.00064289289 -10.808732 0 379400 -10.808732 -10.808732 -9.3867294e-05 -0.00016686918 -0.00010620858 -8.5241169e-06 -10.808732 0 379452 -10.808732 -10.808732 7.9139929e-05 7.2801723e-05 -0.00010621888 0.00027083694 -10.808732 0 Loop time of 5.75609 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 = -10.8085921453 -10.8087321355 -10.8087321355 Force two-norm initial, final = 0.0451655 7.91642e-07 Force max component initial, final = 0.0431984 7.12886e-07 Final line search alpha, max atom move = 1 7.12886e-07 Iterations, force evaluations = 954 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7876 | 4.7876 | 4.7876 | 0.0 | 83.17 Neigh | 0.046362 | 0.046362 | 0.046362 | 0.0 | 0.81 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 3.00 Output | 0.041143 | 0.041143 | 0.041143 | 0.0 | 0.71 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.03 Other | | 0.7065 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 379452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379452 -10.812805 -10.812805 -6.3088221 3.8291494 -2.5217191 -20.233897 -10.812805 0 379500 -10.813004 -10.813004 0.81460862 0.24553967 1.0761215 1.1221647 -10.813004 0 379600 -10.813015 -10.813015 0.14892359 0.62267717 0.097870748 -0.27377713 -10.813015 0 379700 -10.813019 -10.813019 -0.22228 0.081839538 -0.25942909 -0.48925045 -10.813019 0 379800 -10.81302 -10.81302 -0.091272971 -0.1498071 -0.33944299 0.21543118 -10.81302 0 379900 -10.813021 -10.813021 0.083704598 0.079709865 0.12116203 0.050241901 -10.813021 0 380000 -10.813022 -10.813022 -0.0011560764 -0.013175113 -0.0025103982 0.012217282 -10.813022 0 380100 -10.813022 -10.813022 -0.017627102 -0.018719985 -0.018194556 -0.015966764 -10.813022 0 380200 -10.813022 -10.813022 -0.0014576089 -0.002824148 -0.00026824899 -0.0012804297 -10.813022 0 380237 -10.813022 -10.813022 0.000411419 1.2134212e-05 0.00058062111 0.00064150168 -10.813022 0 Loop time of 4.76666 on 1 procs for 785 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 = -10.8128047319 -10.8130216387 -10.8130216387 Force two-norm initial, final = 0.0557155 3.54891e-06 Force max component initial, final = 0.0532452 1.68814e-06 Final line search alpha, max atom move = 1 1.68814e-06 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1201 | 4.1201 | 4.1201 | 0.0 | 86.44 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 0.61 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 2.65 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.03 Other | | 0.4894 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 380237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380237 -10.817831 -10.817831 -7.2760713 4.5546323 -2.9345438 -23.448302 -10.817831 0 380300 -10.818114 -10.818114 -0.47141079 -1.4563436 -0.028536566 0.070647825 -10.818114 0 380400 -10.818123 -10.818123 -0.39777668 -0.26432082 -1.0800678 0.1510586 -10.818123 0 380500 -10.818126 -10.818126 0.16374243 0.2874687 0.081739852 0.12201874 -10.818126 0 380600 -10.818126 -10.818126 -0.028432341 -0.046791826 -0.015162854 -0.023342342 -10.818126 0 380700 -10.818127 -10.818127 0.060090863 0.057805088 0.062296277 0.060171225 -10.818127 0 380800 -10.818127 -10.818127 -0.00021286294 -0.00046099045 -0.00043629993 0.00025870155 -10.818127 0 380900 -10.818127 -10.818127 -2.5274905e-05 -9.8134075e-07 -1.3592456e-05 -6.1250919e-05 -10.818127 0 380972 -10.818127 -10.818127 -4.7092287e-06 -2.8176063e-06 -2.5454787e-06 -8.7646009e-06 -10.818127 0 Loop time of 4.48636 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8178308167 -10.8181265841 -10.8181265841 Force two-norm initial, final = 0.0646319 3.01602e-08 Force max component initial, final = 0.0616855 2.30579e-08 Final line search alpha, max atom move = 0.5 1.1529e-08 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8516 | 3.8516 | 3.8516 | 0.0 | 85.85 Neigh | 0.070472 | 0.070472 | 0.070472 | 0.0 | 1.57 Comm | 0.16122 | 0.16122 | 0.16122 | 0.0 | 3.59 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.49 Other | | 0.381 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 380972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380972 -10.8235 -10.8235 -8.0660361 4.7692167 -3.3482811 -25.619044 -10.8235 0 381000 -10.82383 -10.82383 0.4257039 0.36237971 0.097289511 0.81744246 -10.82383 0 381100 -10.823858 -10.823858 0.023739538 0.039291241 0.20424776 -0.17232038 -10.823858 0 381200 -10.823859 -10.823859 0.045817635 0.13925554 0.014982679 -0.016785314 -10.823859 0 381300 -10.823859 -10.823859 0.0021769318 0.0016575361 0.00054993555 0.0043233237 -10.823859 0 381400 -10.823859 -10.823859 -0.00010598641 -0.00014366638 -4.8900544e-05 -0.00012539231 -10.823859 0 381454 -10.823859 -10.823859 -2.1174643e-05 -8.0223023e-05 3.099177e-05 -1.4292677e-05 -10.823859 0 Loop time of 2.99422 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8235004426 -10.823858823 -10.823858823 Force two-norm initial, final = 0.0705766 2.93659e-07 Force max component initial, final = 0.0673734 2.10869e-07 Final line search alpha, max atom move = 0.5 1.05434e-07 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4036 | 2.4036 | 2.4036 | 0.0 | 80.27 Neigh | 0.13129 | 0.13129 | 0.13129 | 0.0 | 4.38 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 3.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.71 Other | | 0.3217 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381454 -10.829477 -10.829477 -8.3257859 4.6879424 -3.5385998 -26.1267 -10.829477 0 381500 -10.829843 -10.829843 -0.12203974 1.270384 0.083441247 -1.7199445 -10.829843 0 381600 -10.829854 -10.829854 0.24310979 0.63360203 -0.0055947365 0.10132208 -10.829854 0 381700 -10.829855 -10.829855 -0.11452918 0.13801446 -0.43755121 -0.044050789 -10.829855 0 381800 -10.829856 -10.829856 -0.14098639 -0.36131541 -0.007372831 -0.054270914 -10.829856 0 381900 -10.829856 -10.829856 -0.005146607 -0.0044659902 -0.01040956 -0.00056427093 -10.829856 0 382000 -10.829856 -10.829856 -0.00035727199 -0.00013767233 -9.111709e-05 -0.00084302654 -10.829856 0 382100 -10.829856 -10.829856 -0.00030236514 0.00017290506 -0.00076479859 -0.00031520188 -10.829856 0 382185 -10.829856 -10.829856 3.3880852e-08 1.988855e-07 4.155954e-07 -5.1283834e-07 -10.829856 0 Loop time of 4.47477 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8294774285 -10.8298564192 -10.8298564192 Force two-norm initial, final = 0.0719604 6.48053e-09 Force max component initial, final = 0.0686837 1.34827e-09 Final line search alpha, max atom move = 0.5 6.74136e-10 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7533 | 3.7533 | 3.7533 | 0.0 | 83.88 Neigh | 0.030197 | 0.030197 | 0.030197 | 0.0 | 0.67 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 3.25 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.03 Other | | 0.5442 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 382185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382185 -10.835225 -10.835225 -7.737611 4.6770118 -3.464103 -24.425742 -10.835225 0 382200 -10.835498 -10.835498 -0.92291449 -4.4762085 1.0239195 0.68354556 -10.835498 0 382300 -10.83556 -10.83556 -0.47313127 -0.35147119 -0.45351897 -0.61440365 -10.83556 0 382400 -10.83556 -10.83556 -0.024902432 -0.063467756 -0.043067543 0.031828004 -10.83556 0 382500 -10.83556 -10.83556 0.0050494805 0.0027166997 0.0033469695 0.0090847722 -10.83556 0 382600 -10.83556 -10.83556 -0.00013527436 0.0013562101 -0.0018746414 0.00011260821 -10.83556 0 382700 -10.83556 -10.83556 -0.00014006822 -0.00032836648 0.00014346217 -0.00023530036 -10.83556 0 382800 -10.83556 -10.83556 -4.8007663e-07 -5.6811624e-07 -1.0136165e-06 1.4150281e-07 -10.83556 0 382820 -10.83556 -10.83556 -8.6903959e-08 1.3999252e-07 -3.1356507e-07 -8.7139324e-08 -10.83556 0 Loop time of 3.8941 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 = -10.8352249414 -10.8355604635 -10.8355604635 Force two-norm initial, final = 0.0674854 9.54986e-10 Force max component initial, final = 0.0641892 8.23843e-10 Final line search alpha, max atom move = 1 8.23843e-10 Iterations, force evaluations = 635 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2758 | 3.2758 | 3.2758 | 0.0 | 84.12 Neigh | 0.072021 | 0.072021 | 0.072021 | 0.0 | 1.85 Comm | 0.076413 | 0.076413 | 0.076413 | 0.0 | 1.96 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.03 Other | | 0.4684 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382820 -10.840018 -10.840018 -6.2502105 4.3383296 -3.1000438 -19.988917 -10.840018 0 382900 -10.84024 -10.84024 0.17541864 0.29402888 -0.066919484 0.29914652 -10.84024 0 383000 -10.840244 -10.840244 0.01586907 -0.0050047014 -0.10921163 0.16182354 -10.840244 0 383100 -10.840244 -10.840244 -0.0022010052 0.0037936639 -0.0040169984 -0.0063796811 -10.840244 0 383200 -10.840244 -10.840244 -0.0025492041 -0.0019140446 -0.0015301178 -0.0042034499 -10.840244 0 383300 -10.840244 -10.840244 6.9601806e-06 0.0060500797 0.0047170562 -0.010746255 -10.840244 0 383400 -10.840244 -10.840244 0.00022007575 0.00033269388 0.00031728272 1.0250649e-05 -10.840244 0 383500 -10.840244 -10.840244 2.0772479e-05 5.546405e-06 -3.6263814e-06 6.0397412e-05 -10.840244 0 383526 -10.840244 -10.840244 -3.4011996e-08 9.0828064e-07 -1.8837793e-06 8.7346272e-07 -10.840244 0 Loop time of 4.31608 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8400176595 -10.8402443215 -10.8402443215 Force two-norm initial, final = 0.0555982 6.44277e-08 Force max component initial, final = 0.0525128 1.38602e-08 Final line search alpha, max atom move = 0.5 6.93009e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.741 | 3.741 | 3.741 | 0.0 | 86.68 Neigh | 0.066959 | 0.066959 | 0.066959 | 0.0 | 1.55 Comm | 0.058691 | 0.058691 | 0.058691 | 0.0 | 1.36 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.51 Other | | 0.4274 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383526 -10.843029 -10.843029 -3.8156678 3.454327 -2.4179298 -12.483401 -10.843029 0 383600 -10.843118 -10.843118 -0.3818609 -0.61310709 -0.62139044 0.088914824 -10.843118 0 383700 -10.843119 -10.843119 0.22847488 0.33070756 0.14633575 0.20838132 -10.843119 0 383800 -10.84312 -10.84312 -0.10856876 -0.18681652 0.020698481 -0.15958824 -10.84312 0 383900 -10.84312 -10.84312 0.016549913 0.093037799 0.041475303 -0.084863362 -10.84312 0 384000 -10.84312 -10.84312 0.0063082181 0.01081097 0.0049289506 0.0031847334 -10.84312 0 384100 -10.84312 -10.84312 0.00073714041 0.00084021375 3.6644281e-05 0.0013345632 -10.84312 0 384200 -10.84312 -10.84312 -8.9062854e-06 -7.0541353e-05 -1.8381144e-05 6.220364e-05 -10.84312 0 384232 -10.84312 -10.84312 -4.4109813e-09 -2.060184e-07 9.6803673e-08 9.5981783e-08 -10.84312 0 Loop time of 4.29222 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8430291602 -10.8431198286 -10.8431198286 Force two-norm initial, final = 0.0354036 2.10539e-08 Force max component initial, final = 0.0327869 4.19573e-09 Final line search alpha, max atom move = 0.5 2.09786e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7159 | 3.7159 | 3.7159 | 0.0 | 86.57 Neigh | 0.024739 | 0.024739 | 0.024739 | 0.0 | 0.58 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 2.68 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.03 Other | | 0.4352 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 384232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384232 -10.843561 -10.843561 -0.50945838 2.0603271 -1.4269349 -2.1617673 -10.843561 0 384300 -10.843569 -10.843569 -0.11221721 -0.11960314 -0.074084249 -0.14296423 -10.843569 0 384400 -10.843569 -10.843569 -0.013502391 -0.00074957531 0.013805759 -0.053563357 -10.843569 0 384500 -10.843569 -10.843569 0.006048813 0.025589142 0.01818134 -0.025624043 -10.843569 0 384600 -10.84357 -10.84357 -0.00022732286 -0.001662924 -0.0094408229 0.010421778 -10.84357 0 384695 -10.84357 -10.84357 -0.00098922648 -0.00060834419 -0.00068575752 -0.0016735777 -10.84357 0 Loop time of 2.77804 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 = -10.8435610657 -10.8435695246 -10.8435695246 Force two-norm initial, final = 0.00898525 5.27665e-06 Force max component initial, final = 0.00567693 4.39499e-06 Final line search alpha, max atom move = 1 4.39499e-06 Iterations, force evaluations = 463 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3916 | 2.3916 | 2.3916 | 0.0 | 86.09 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.04 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 4.11 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.03 Other | | 0.27 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 384695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384695 -10.841359 -10.841359 3.1366427 0.25821409 -0.32023711 9.4719511 -10.841359 0 384700 -10.841393 -10.841393 -5.1279868 -4.0436505 -3.9001786 -7.4401312 -10.841393 0 384800 -10.841411 -10.841411 -0.018879039 0.11168664 -0.062341009 -0.10598275 -10.841411 0 384900 -10.841411 -10.841411 -0.031386915 -0.026214975 -0.018154648 -0.049791123 -10.841411 0 385000 -10.841411 -10.841411 -0.006630387 -0.009752789 -0.0066167406 -0.0035216313 -10.841411 0 385100 -10.841411 -10.841411 -0.00094789845 0.00099363854 -0.0034611981 -0.00037613583 -10.841411 0 385176 -10.841411 -10.841411 1.1395529e-05 0.00011196974 -8.9990091e-05 1.2206941e-05 -10.841411 0 Loop time of 2.89059 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 = -10.841358827 -10.8414107989 -10.8414107989 Force two-norm initial, final = 0.0255837 4.31053e-07 Force max component initial, final = 0.0248734 2.94077e-07 Final line search alpha, max atom move = 1 2.94077e-07 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4524 | 2.4524 | 2.4524 | 0.0 | 84.84 Neigh | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.08 Comm | 0.098518 | 0.098518 | 0.098518 | 0.0 | 3.41 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.03 Other | | 0.3365 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 385176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385176 -10.836777 -10.836777 6.3478688 -1.703761 0.63776642 20.109601 -10.836777 0 385200 -10.836963 -10.836963 -0.34678848 -0.31009469 -0.67970557 -0.050565176 -10.836963 0 385300 -10.836984 -10.836984 0.027835885 0.06656764 -0.0028445566 0.019784571 -10.836984 0 385400 -10.836985 -10.836985 0.0072086396 0.0077003764 0.0090627333 0.0048628092 -10.836985 0 385500 -10.836985 -10.836985 0.00054355042 -0.0017451756 0.0030818621 0.00029396471 -10.836985 0 385536 -10.836985 -10.836985 -4.0465599e-07 4.6538993e-05 -2.5812022e-05 -2.1940939e-05 -10.836985 0 Loop time of 2.19093 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8367769922 -10.8369845618 -10.8369845618 Force two-norm initial, final = 0.0543489 3.72415e-07 Force max component initial, final = 0.0528139 1.22268e-07 Final line search alpha, max atom move = 0.5 6.11339e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 85.73 Neigh | 0.0075476 | 0.0075476 | 0.0075476 | 0.0 | 0.34 Comm | 0.033694 | 0.033694 | 0.033694 | 0.0 | 1.54 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.03 Other | | 0.2707 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 385536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385536 -10.83061 -10.83061 8.7761861 -3.2198727 1.4519433 28.096488 -10.83061 0 385600 -10.830982 -10.830982 1.3245461 0.8421259 1.9318362 1.1996761 -10.830982 0 385700 -10.830993 -10.830993 -0.67897594 -0.46729969 -1.3102867 -0.25934144 -10.830993 0 385800 -10.830996 -10.830996 -0.12294273 -0.28958713 -0.26652749 0.18728642 -10.830996 0 385900 -10.830998 -10.830998 0.0055586521 -0.50997092 0.69387958 -0.1672327 -10.830998 0 386000 -10.830999 -10.830999 -0.00075875366 0.0077831727 -0.01016607 0.00010663627 -10.830999 0 386100 -10.830999 -10.830999 -5.0071648e-05 -0.0034208855 0.0025773207 0.00069334993 -10.830999 0 386200 -10.830999 -10.830999 -2.0382539e-05 0.00056391124 -0.00039757333 -0.00022748553 -10.830999 0 386300 -10.830999 -10.830999 -1.440267e-06 -2.9864074e-06 -3.854981e-06 2.5205874e-06 -10.830999 0 386315 -10.830999 -10.830999 1.4603327e-05 1.3012212e-05 7.8126537e-06 2.2985116e-05 -10.830999 0 Loop time of 4.74576 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 = -10.8306097197 -10.8309986318 -10.8309986318 Force two-norm initial, final = 0.0761757 7.46876e-08 Force max component initial, final = 0.073807 6.03744e-08 Final line search alpha, max atom move = 1 6.03744e-08 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0926 | 4.0926 | 4.0926 | 0.0 | 86.24 Neigh | 0.046354 | 0.046354 | 0.046354 | 0.0 | 0.98 Comm | 0.23197 | 0.23197 | 0.23197 | 0.0 | 4.89 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.03 Other | | 0.3731 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 386315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386315 -10.823748 -10.823748 10.257483 -4.0328566 2.0437964 32.761511 -10.823748 0 386400 -10.824258 -10.824258 0.062158924 0.098443468 -0.00073796436 0.088771268 -10.824258 0 386500 -10.824261 -10.824261 -0.18446623 -0.082963365 -0.51260819 0.042172873 -10.824261 0 386600 -10.824261 -10.824261 -0.0031754316 -0.066061601 0.2912468 -0.23471149 -10.824261 0 386700 -10.824262 -10.824262 0.03877975 0.0796599 0.10554691 -0.068867564 -10.824262 0 386800 -10.824262 -10.824262 0.017938244 -0.028780872 0.022116452 0.060479153 -10.824262 0 386900 -10.824262 -10.824262 0.0053128585 0.0023810238 0.016148802 -0.0025912499 -10.824262 0 387000 -10.824262 -10.824262 0.0096054869 0.0077319639 0.0080715978 0.013012899 -10.824262 0 387100 -10.824262 -10.824262 -0.00091895954 -0.001360999 -0.0022007157 0.00080483608 -10.824262 0 387200 -10.824262 -10.824262 0.00022567986 0.00069973354 0.00025621379 -0.00027890775 -10.824262 0 387300 -10.824262 -10.824262 -4.0442456e-07 -1.3140366e-07 -2.0338788e-06 9.5200876e-07 -10.824262 0 387301 -10.824262 -10.824262 2.7029397e-06 3.5851642e-06 1.2951397e-06 3.2285152e-06 -10.824262 0 Loop time of 5.98653 on 1 procs for 986 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 = -10.823748457 -10.8242618502 -10.8242618502 Force two-norm initial, final = 0.0889263 1.31409e-08 Force max component initial, final = 0.08609 9.42626e-09 Final line search alpha, max atom move = 1 9.42626e-09 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.178 | 5.178 | 5.178 | 0.0 | 86.49 Neigh | 0.053864 | 0.053864 | 0.053864 | 0.0 | 0.90 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 2.30 Output | 0.016655 | 0.016655 | 0.016655 | 0.0 | 0.28 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.03 Other | | 0.5986 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 387301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387301 -10.816924 -10.816924 10.695097 -4.2909412 2.328284 34.047949 -10.816924 0 387400 -10.817463 -10.817463 0.99527336 0.96874726 0.1117598 1.905313 -10.817463 0 387500 -10.817469 -10.817469 0.37183253 0.062040594 0.58005177 0.47340523 -10.817469 0 387600 -10.817469 -10.817469 0.11129201 0.17526807 0.048141624 0.11046632 -10.817469 0 387700 -10.81747 -10.81747 -0.051992403 -0.14480036 0.051632346 -0.062809195 -10.81747 0 387800 -10.81747 -10.81747 0.01118754 0.005050499 0.0085063866 0.020005734 -10.81747 0 387900 -10.81747 -10.81747 -0.0014436213 0.017455534 -0.026909759 0.0051233608 -10.81747 0 388000 -10.81747 -10.81747 -0.00053486849 0.00047144148 -0.0010858376 -0.00099020933 -10.81747 0 388059 -10.81747 -10.81747 2.9851824e-05 -1.8993036e-05 6.8194449e-05 4.035406e-05 -10.81747 0 Loop time of 4.64051 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8169244424 -10.8174696906 -10.8174696906 Force two-norm initial, final = 0.0924627 5.04834e-07 Force max component initial, final = 0.0895061 1.79335e-07 Final line search alpha, max atom move = 1 1.79335e-07 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0263 | 4.0263 | 4.0263 | 0.0 | 86.76 Neigh | 0.030091 | 0.030091 | 0.030091 | 0.0 | 0.65 Comm | 0.16626 | 0.16626 | 0.16626 | 0.0 | 3.58 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.03 Other | | 0.4162 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 388059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388059 -10.81062 -10.81062 10.234316 -4.3733217 2.3681039 32.708166 -10.81062 0 388100 -10.811095 -10.811095 -0.56884453 -0.4785391 -0.273405 -0.95458948 -10.811095 0 388200 -10.811119 -10.811119 -0.1199117 -0.14765654 -0.11507174 -0.097006819 -10.811119 0 388300 -10.811119 -10.811119 -0.074729209 -0.12272129 -0.038302069 -0.063164266 -10.811119 0 388400 -10.81112 -10.81112 0.0057773861 0.018203047 -0.018133031 0.017262142 -10.81112 0 388500 -10.81112 -10.81112 -0.0098656963 -0.010478965 -0.017070561 -0.0020475634 -10.81112 0 388600 -10.81112 -10.81112 0.00080140282 0.0027064539 0.0006629783 -0.00096522377 -10.81112 0 388676 -10.81112 -10.81112 0.001467053 0.001407444 0.0025964308 0.00039728436 -10.81112 0 Loop time of 3.77583 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 = -10.8106202796 -10.8111196137 -10.8111196137 Force two-norm initial, final = 0.0889111 7.92951e-06 Force max component initial, final = 0.0860213 6.831e-06 Final line search alpha, max atom move = 1 6.831e-06 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.272 | 3.272 | 3.272 | 0.0 | 86.66 Neigh | 0.052684 | 0.052684 | 0.052684 | 0.0 | 1.40 Comm | 0.1165 | 0.1165 | 0.1165 | 0.0 | 3.09 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.041992 | 0.041992 | 0.041992 | 0.0 | 1.11 Other | | 0.2925 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388676 -10.805125 -10.805125 9.249119 -4.1545804 2.2409675 29.66097 -10.805125 0 388700 -10.805492 -10.805492 0.15811097 -0.11646983 0.00037800006 0.59042475 -10.805492 0 388800 -10.805534 -10.805534 -0.0088177789 -0.074001522 0.04708776 0.0004604247 -10.805534 0 388900 -10.805534 -10.805534 -0.0052555835 0.044542479 -0.029290804 -0.031018425 -10.805534 0 389000 -10.805534 -10.805534 0.00037750381 -0.0025318118 -0.0036180585 0.0072823816 -10.805534 0 389100 -10.805534 -10.805534 -0.002266164 -0.0047118763 -0.000603256 -0.0014833596 -10.805534 0 389188 -10.805534 -10.805534 7.1779525e-05 0.00018316343 1.2669231e-05 1.9505916e-05 -10.805534 0 Loop time of 3.13328 on 1 procs for 512 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 = -10.8051247522 -10.8055341724 -10.8055341724 Force two-norm initial, final = 0.0806876 5.94566e-07 Force max component initial, final = 0.0780411 4.8216e-07 Final line search alpha, max atom move = 1 4.8216e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5178 | 2.5178 | 2.5178 | 0.0 | 80.36 Neigh | 0.050581 | 0.050581 | 0.050581 | 0.0 | 1.61 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 3.21 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.03 Other | | 0.4632 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 389188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389188 -10.800575 -10.800575 7.8273568 -3.6982241 1.9181249 25.26217 -10.800575 0 389200 -10.800811 -10.800811 -0.050520643 0.28539423 -1.7892415 1.3522853 -10.800811 0 389300 -10.800875 -10.800875 -0.0091443396 -0.025723865 -0.029755611 0.028046457 -10.800875 0 389400 -10.800875 -10.800875 0.00018183932 -0.00027616225 8.9768734e-05 0.00073191147 -10.800875 0 389500 -10.800875 -10.800875 -0.0032974962 -0.0031071504 0.00011425786 -0.0068995959 -10.800875 0 389600 -10.800875 -10.800875 7.6858436e-05 0.00015545886 0.00012395587 -4.8839429e-05 -10.800875 0 389666 -10.800875 -10.800875 -3.558657e-05 -4.9198836e-05 -7.9734631e-05 2.2173758e-05 -10.800875 0 Loop time of 2.87687 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 = -10.8005752074 -10.8008750172 -10.8008750172 Force two-norm initial, final = 0.0687845 2.73496e-07 Force max component initial, final = 0.0664946 2.09941e-07 Final line search alpha, max atom move = 1 2.09941e-07 Iterations, force evaluations = 478 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5086 | 2.5086 | 2.5086 | 0.0 | 87.20 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.89 Comm | 0.033453 | 0.033453 | 0.033453 | 0.0 | 1.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.74 Other | | 0.2875 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 389666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389666 -10.796978 -10.796978 5.988597 -3.370311 1.4566721 19.87943 -10.796978 0 389700 -10.797157 -10.797157 -0.43297933 -0.64363349 -1.0552186 0.39991407 -10.797157 0 389800 -10.797169 -10.797169 -0.023098526 -0.0022151089 -0.015047229 -0.052033241 -10.797169 0 389900 -10.797169 -10.797169 -0.060628956 -0.068071703 -0.097138709 -0.016676457 -10.797169 0 390000 -10.797169 -10.797169 -0.026849101 -0.019219695 -0.037454669 -0.023872939 -10.797169 0 390100 -10.797169 -10.797169 -0.0082455899 -0.003185775 -0.012372079 -0.0091789155 -10.797169 0 390200 -10.797169 -10.797169 -0.0047183591 -0.0023051527 -0.0080467299 -0.0038031947 -10.797169 0 390300 -10.797169 -10.797169 -0.0024159569 -0.0030754563 -0.002493925 -0.0016784894 -10.797169 0 390400 -10.797169 -10.797169 0.0016868104 0.0013541405 0.0011994251 0.0025068656 -10.797169 0 390444 -10.797169 -10.797169 -0.00048125191 -0.0006643078 -0.00058616798 -0.00019327993 -10.797169 0 Loop time of 4.71419 on 1 procs for 778 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 = -10.7969776335 -10.797169425 -10.797169425 Force two-norm initial, final = 0.0543419 2.46987e-06 Force max component initial, final = 0.052345 1.74979e-06 Final line search alpha, max atom move = 1 1.74979e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9214 | 3.9214 | 3.9214 | 0.0 | 83.18 Neigh | 0.02692 | 0.02692 | 0.02692 | 0.0 | 0.57 Comm | 0.25215 | 0.25215 | 0.25215 | 0.0 | 5.35 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.03 Other | | 0.5119 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 390444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390444 -10.794286 -10.794286 4.2173109 -2.7717126 1.0021269 14.421518 -10.794286 0 390500 -10.794389 -10.794389 -0.14203016 0.68117329 -0.16478748 -0.9424763 -10.794389 0 390600 -10.794391 -10.794391 -0.09323694 -0.21752544 -0.18252934 0.12034395 -10.794391 0 390700 -10.794392 -10.794392 -0.1486192 -0.078260671 -0.28895549 -0.07864144 -10.794392 0 390800 -10.794392 -10.794392 -0.0029742339 -0.018664355 -0.021994807 0.03173646 -10.794392 0 390900 -10.794392 -10.794392 0.0059494125 0.0095828613 0.0084904842 -0.0002251081 -10.794392 0 391000 -10.794392 -10.794392 0.0015892648 0.0014209884 0.0019131774 0.0014336285 -10.794392 0 391100 -10.794392 -10.794392 4.838476e-05 4.7718075e-05 3.5240218e-05 6.2195987e-05 -10.794392 0 391150 -10.794392 -10.794392 -1.4265775e-08 -3.2382297e-07 4.5200447e-07 -1.7097882e-07 -10.794392 0 Loop time of 4.24722 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.794286456 -10.7943920746 -10.7943920746 Force two-norm initial, final = 0.0396059 3.5265e-08 Force max component initial, final = 0.0379844 9.16911e-09 Final line search alpha, max atom move = 0.5 4.58455e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6356 | 3.6356 | 3.6356 | 0.0 | 85.60 Neigh | 0.0032532 | 0.0032532 | 0.0032532 | 0.0 | 0.08 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 2.42 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.51 Other | | 0.4838 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 391150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391150 -10.792491 -10.792491 2.5917426 -2.0113388 0.55208133 9.2344854 -10.792491 0 391200 -10.792535 -10.792535 -0.14360337 0.11954177 -0.31593107 -0.23442082 -10.792535 0 391300 -10.792537 -10.792537 -0.011997908 0.0041583421 -0.033168109 -0.006983958 -10.792537 0 391400 -10.792537 -10.792537 -0.022839629 -0.027905484 -0.0077033334 -0.032910069 -10.792537 0 391500 -10.792537 -10.792537 -0.00035230226 0.00018645351 -0.0012592695 1.5909185e-05 -10.792537 0 391505 -10.792537 -10.792537 -4.2695151e-06 -4.3088007e-06 -3.1151035e-06 -5.3846412e-06 -10.792537 0 Loop time of 2.14688 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7924913598 -10.7925373559 -10.7925373559 Force two-norm initial, final = 0.0255058 4.56354e-07 Force max component initial, final = 0.0243275 1.16917e-07 Final line search alpha, max atom move = 0.5 5.84583e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7297 | 1.7297 | 1.7297 | 0.0 | 80.57 Neigh | 0.022578 | 0.022578 | 0.022578 | 0.0 | 1.05 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 5.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.99 Other | | 0.2587 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 391505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391505 -10.791606 -10.791606 1.1216064 -1.0600016 0.1968253 4.2279955 -10.791606 0 391600 -10.791617 -10.791617 -0.041969806 -0.00072737872 -0.11827345 -0.0069085941 -10.791617 0 391700 -10.791617 -10.791617 -0.029340534 0.0098659815 -0.076687766 -0.021199818 -10.791617 0 391800 -10.791618 -10.791618 -0.042139805 0.0046247575 -0.10972301 -0.021321158 -10.791618 0 391900 -10.791618 -10.791618 0.007169668 -0.019832173 0.010912371 0.030428806 -10.791618 0 392000 -10.791618 -10.791618 -0.014280965 -0.0098094688 -0.025621998 -0.0074114281 -10.791618 0 392100 -10.791618 -10.791618 -4.082991e-05 -6.0993688e-05 7.9610639e-05 -0.00014110668 -10.791618 0 392200 -10.791618 -10.791618 1.6987648e-05 2.1048907e-05 1.021348e-05 1.9700557e-05 -10.791618 0 392211 -10.791618 -10.791618 -3.5249878e-09 -1.461365e-07 1.0359205e-07 3.1969494e-08 -10.791618 0 Loop time of 4.21748 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7916064625 -10.7916178919 -10.7916178919 Force two-norm initial, final = 0.011809 1.82478e-08 Force max component initial, final = 0.0111398 4.65223e-09 Final line search alpha, max atom move = 0.5 2.32612e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6418 | 3.6418 | 3.6418 | 0.0 | 86.35 Neigh | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.03 Comm | 0.15917 | 0.15917 | 0.15917 | 0.0 | 3.77 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.52 Other | | 0.3934 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392211 -10.791646 -10.791646 -0.29272685 -0.19712105 -0.074823648 -0.60623586 -10.791646 0 392300 -10.791647 -10.791647 -0.027603681 -0.051857876 -0.03541608 0.0044629147 -10.791647 0 392400 -10.791647 -10.791647 0.0037155902 0.0028879984 0.0041027914 0.0041559807 -10.791647 0 392500 -10.791647 -10.791647 -0.0013501073 0.0015388813 -0.0034034486 -0.0021857545 -10.791647 0 392541 -10.791647 -10.791647 -0.00020707894 -0.00024956976 -0.0002877095 -8.395756e-05 -10.791647 0 Loop time of 1.95709 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7916460188 -10.7916469935 -10.7916469935 Force two-norm initial, final = 0.00184729 1.12954e-06 Force max component initial, final = 0.00159739 7.58086e-07 Final line search alpha, max atom move = 1 7.58086e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 0.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.03 Other | | 0.2313 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392541 -10.792607 -10.792607 -1.6425654 0.64568817 -0.33070567 -5.2426788 -10.792607 0 392600 -10.792621 -10.792621 -0.0059657026 -0.084212301 0.056346197 0.0099689964 -10.792621 0 392700 -10.792621 -10.792621 0.001712511 -0.0051973152 0.015388585 -0.0050537372 -10.792621 0 392800 -10.792621 -10.792621 0.0072011011 -0.019929677 -0.0066887723 0.048221753 -10.792621 0 392900 -10.792621 -10.792621 -0.0005652842 -0.0011015243 0.00016007749 -0.00075440576 -10.792621 0 392983 -10.792621 -10.792621 -0.00015537113 -0.00014605172 -0.00012743441 -0.00019262726 -10.792621 0 Loop time of 2.6357 on 1 procs for 442 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 = -10.7926074376 -10.7926209732 -10.7926209732 Force two-norm initial, final = 0.0142068 7.25662e-07 Force max component initial, final = 0.0138139 5.07554e-07 Final line search alpha, max atom move = 1 5.07554e-07 Iterations, force evaluations = 442 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 86.19 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.08 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 4.31 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.03 Other | | 0.2472 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 392983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392983 -10.794471 -10.794471 -2.9474566 1.5515005 -0.64352248 -9.7503477 -10.794471 0 393000 -10.794511 -10.794511 -1.9519652 -2.5518806 0.54737095 -3.8513861 -10.794511 0 393100 -10.794519 -10.794519 0.066083322 0.081964918 0.075686479 0.040598568 -10.794519 0 393200 -10.794519 -10.794519 -0.021415173 0.014447057 0.0156268 -0.094319376 -10.794519 0 393300 -10.794519 -10.794519 -0.0010889414 -0.0018577836 -0.0012159362 -0.00019310437 -10.794519 0 393341 -10.794519 -10.794519 1.7642222e-07 1.5064534e-05 1.830723e-05 -3.2842497e-05 -10.794519 0 Loop time of 2.16835 on 1 procs for 358 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7944709689 -10.7945190827 -10.7945190827 Force two-norm initial, final = 0.0265744 1.38791e-07 Force max component initial, final = 0.0256891 8.65301e-08 Final line search alpha, max atom move = 0.5 4.32651e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 83.65 Neigh | 0.024597 | 0.024597 | 0.024597 | 0.0 | 1.13 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 0.60 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.316 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 393341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393341 -10.797223 -10.797223 -4.3600515 2.2465245 -1.0522256 -14.274453 -10.797223 0 393400 -10.797324 -10.797324 0.10242902 -0.14216836 0.16779647 0.28165895 -10.797324 0 393500 -10.797328 -10.797328 0.0010779226 0.012828057 -0.034196555 0.024602266 -10.797328 0 393600 -10.797328 -10.797328 -0.039665768 -0.10267224 0.01399724 -0.030322302 -10.797328 0 393700 -10.797328 -10.797328 0.004566105 0.0052390864 0.0037562507 0.0047029779 -10.797328 0 393747 -10.797328 -10.797328 -0.00010492441 -1.2065609e-05 -0.00018638347 -0.00011632415 -10.797328 0 Loop time of 2.4265 on 1 procs for 406 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 = -10.7972234292 -10.7973284303 -10.7973284303 Force two-norm initial, final = 0.0389203 6.39947e-07 Force max component initial, final = 0.0376032 4.90897e-07 Final line search alpha, max atom move = 1 4.90897e-07 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6895 | 1.6895 | 1.6895 | 0.0 | 69.63 Neigh | 0.026182 | 0.026182 | 0.026182 | 0.0 | 1.08 Comm | 0.23865 | 0.23865 | 0.23865 | 0.0 | 9.84 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.03 Other | | 0.4713 | | | 19.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393747 -10.800873 -10.800873 -5.6974487 2.9645424 -1.4336122 -18.623276 -10.800873 0 393800 -10.801049 -10.801049 0.054927291 -0.1139044 0.040015517 0.23867076 -10.801049 0 393900 -10.801055 -10.801055 0.032839877 -0.13712324 0.10500407 0.1306388 -10.801055 0 394000 -10.801055 -10.801055 0.001643553 0.0030268182 0.00065581975 0.001248021 -10.801055 0 394100 -10.801055 -10.801055 9.3417864e-06 0.00023160186 -0.00026045619 5.6879688e-05 -10.801055 0 394200 -10.801055 -10.801055 1.1160625e-05 1.0852819e-05 1.0604499e-05 1.2024558e-05 -10.801055 0 394300 -10.801055 -10.801055 3.1127438e-07 7.4032518e-07 7.6401438e-07 -5.7051641e-07 -10.801055 0 394400 -10.801055 -10.801055 -1.2011091e-06 -7.1228368e-07 -6.8445536e-07 -2.2065883e-06 -10.801055 0 394425 -10.801055 -10.801055 1.2048459e-08 -8.7656892e-08 -9.4110589e-08 2.1791286e-07 -10.801055 0 Loop time of 4.07318 on 1 procs for 678 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 = -10.8008731637 -10.8010547567 -10.8010547567 Force two-norm initial, final = 0.0508033 6.72732e-10 Force max component initial, final = 0.0490486 5.73928e-10 Final line search alpha, max atom move = 1 5.73928e-10 Iterations, force evaluations = 678 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5955 | 3.5955 | 3.5955 | 0.0 | 88.27 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 1.11 Comm | 0.15891 | 0.15891 | 0.15891 | 0.0 | 3.90 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.03 Other | | 0.272 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 394425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394425 -10.805438 -10.805438 -7.0220868 3.4052521 -1.7871082 -22.684404 -10.805438 0 394500 -10.805709 -10.805709 -0.18993535 -0.19741729 -0.19531632 -0.17707243 -10.805709 0 394600 -10.805712 -10.805712 0.086858399 -0.034345967 0.11645429 0.17846687 -10.805712 0 394700 -10.805712 -10.805712 0.020694453 -0.044998385 0.049138409 0.057943333 -10.805712 0 394800 -10.805713 -10.805713 -0.027591709 -0.061650338 -0.042751546 0.021626758 -10.805713 0 394900 -10.805713 -10.805713 -0.0098842086 -0.0093123077 -0.023064233 0.0027239149 -10.805713 0 395000 -10.805713 -10.805713 -0.0077087455 -0.0080139651 0.0086891734 -0.023801445 -10.805713 0 395100 -10.805713 -10.805713 -0.0016064056 0.00037742801 -0.0057920659 0.00059542116 -10.805713 0 395200 -10.805713 -10.805713 -0.0019419952 -0.0059897648 0.0018021186 -0.0016383394 -10.805713 0 395300 -10.805713 -10.805713 -0.0019899667 -0.0077857376 0.0053303144 -0.0035144769 -10.805713 0 395400 -10.805713 -10.805713 -0.00024487737 -0.00018716932 -0.00038923325 -0.00015822954 -10.805713 0 395500 -10.805713 -10.805713 -0.00024870246 -0.00016053315 -0.00022836817 -0.00035720606 -10.805713 0 395600 -10.805713 -10.805713 2.6363655e-05 7.8626089e-05 7.1512667e-05 -7.1047792e-05 -10.805713 0 395700 -10.805713 -10.805713 5.6983319e-06 7.7684477e-06 5.2750255e-06 4.0515224e-06 -10.805713 0 395766 -10.805713 -10.805713 3.0164242e-07 -6.4141659e-07 1.188888e-07 1.427455e-06 -10.805713 0 Loop time of 8.10691 on 1 procs for 1341 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 = -10.8054384842 -10.8057127515 -10.8057127515 Force two-norm initial, final = 0.0618115 4.13902e-09 Force max component initial, final = 0.0597274 3.75851e-09 Final line search alpha, max atom move = 1 3.75851e-09 Iterations, force evaluations = 1341 2677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.566 | 6.566 | 6.566 | 0.0 | 80.99 Neigh | 0.067706 | 0.067706 | 0.067706 | 0.0 | 0.84 Comm | 0.40796 | 0.40796 | 0.40796 | 0.0 | 5.03 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.01 Modify | 0.023056 | 0.023056 | 0.023056 | 0.0 | 0.28 Other | | 1.042 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 395766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395766 -10.810899 -10.810899 -8.1803884 3.6974208 -2.0331208 -26.205465 -10.810899 0 395800 -10.811242 -10.811242 -0.43335752 -1.6251135 0.027280573 0.29776036 -10.811242 0 395900 -10.81127 -10.81127 -0.066804688 -0.18790931 0.41581584 -0.4283206 -10.81127 0 396000 -10.811271 -10.811271 0.019762217 0.0062295009 0.079334548 -0.026277396 -10.811271 0 396100 -10.811271 -10.811271 0.0095612327 0.0093440665 0.0073258962 0.012013735 -10.811271 0 396157 -10.811271 -10.811271 0.00012370625 0.00034024412 -0.00027325968 0.00030413432 -10.811271 0 Loop time of 2.40507 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8108993276 -10.8112706287 -10.8112706287 Force two-norm initial, final = 0.0713149 1.63186e-06 Force max component initial, final = 0.0689742 8.95104e-07 Final line search alpha, max atom move = 1 8.95104e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1221 | 2.1221 | 2.1221 | 0.0 | 88.23 Neigh | 0.05396 | 0.05396 | 0.05396 | 0.0 | 2.24 Comm | 0.075988 | 0.075988 | 0.075988 | 0.0 | 3.16 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.1522 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396157 -10.817123 -10.817123 -9.015351 3.7145572 -2.085259 -28.675351 -10.817123 0 396200 -10.817545 -10.817545 3.1606512 4.9129357 3.5433198 1.025698 -10.817545 0 396300 -10.81757 -10.81757 -0.35705978 -0.24499415 -0.42493019 -0.40125501 -10.81757 0 396400 -10.817572 -10.817572 -0.1683286 -0.39831985 0.10330081 -0.20996675 -10.817572 0 396500 -10.817573 -10.817573 0.12060226 -0.0063876028 0.3036089 0.0645855 -10.817573 0 396600 -10.817575 -10.817575 -0.072785651 0.16025214 -0.19130998 -0.18729911 -10.817575 0 396700 -10.817575 -10.817575 -0.028646956 -0.043073822 0.022097326 -0.064964371 -10.817575 0 396800 -10.817575 -10.817575 -0.018792631 -0.026318439 -0.021136527 -0.0089229253 -10.817575 0 396900 -10.817575 -10.817575 -0.0021282205 0.0039225996 -0.0030305947 -0.0072766663 -10.817575 0 397000 -10.817575 -10.817575 -0.00067693103 -0.00061437033 -0.00065619844 -0.00076022431 -10.817575 0 397061 -10.817575 -10.817575 0.00059668513 0.00041642586 0.0013188792 5.4750352e-05 -10.817575 0 Loop time of 5.42253 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8171230136 -10.8175749204 -10.8175749204 Force two-norm initial, final = 0.0779152 3.64816e-06 Force max component initial, final = 0.0754451 3.46876e-06 Final line search alpha, max atom move = 1 3.46876e-06 Iterations, force evaluations = 904 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5108 | 4.5108 | 4.5108 | 0.0 | 83.19 Neigh | 0.053457 | 0.053457 | 0.053457 | 0.0 | 0.99 Comm | 0.13467 | 0.13467 | 0.13467 | 0.0 | 2.48 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.042544 | 0.042544 | 0.042544 | 0.0 | 0.78 Other | | 0.6807 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397061 -10.823813 -10.823813 -9.2939609 3.6665571 -1.9501051 -29.598335 -10.823813 0 397100 -10.824271 -10.824271 -0.66553224 -0.13003368 -1.3991913 -0.46737169 -10.824271 0 397200 -10.824289 -10.824289 -0.099994547 0.67711004 -0.89173467 -0.08535901 -10.824289 0 397300 -10.824296 -10.824296 -0.070005365 -0.4139933 -0.064920804 0.26889801 -10.824296 0 397400 -10.824299 -10.824299 -0.034681883 0.34272021 -0.41837921 -0.028386652 -10.824299 0 397500 -10.824304 -10.824304 0.015625222 0.028528732 -0.0089004659 0.027247399 -10.824304 0 397600 -10.824304 -10.824304 -0.005169474 -0.019840193 -0.019107508 0.023439278 -10.824304 0 397700 -10.824304 -10.824304 -0.006852665 -0.011145492 -0.0042115391 -0.0052009635 -10.824304 0 397800 -10.824304 -10.824304 -0.0020384887 -0.0039489063 -0.0033105274 0.0011439677 -10.824304 0 397900 -10.824304 -10.824304 0.00035421817 0.00050488081 0.00054613322 1.1640484e-05 -10.824304 0 398000 -10.824304 -10.824304 -9.2896461e-05 -0.00016621783 -0.00017155779 5.9086241e-05 -10.824304 0 398038 -10.824304 -10.824304 8.7102767e-05 0.00014930726 0.00013694208 -2.4941045e-05 -10.824304 0 Loop time of 5.86881 on 1 procs for 977 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 = -10.8238134584 -10.8243040202 -10.8243040202 Force two-norm initial, final = 0.0803658 5.67554e-07 Force max component initial, final = 0.0778405 3.92443e-07 Final line search alpha, max atom move = 1 3.92443e-07 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0856 | 5.0856 | 5.0856 | 0.0 | 86.65 Neigh | 0.064512 | 0.064512 | 0.064512 | 0.0 | 1.10 Comm | 0.19423 | 0.19423 | 0.19423 | 0.0 | 3.31 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0019972 | 0.0019972 | 0.0019972 | 0.0 | 0.03 Other | | 0.5221 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 398038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398038 -10.830494 -10.830494 -8.8692131 3.5371078 -1.6314798 -28.513267 -10.830494 0 398100 -10.830907 -10.830907 0.64935747 0.32078891 0.052751789 1.5745317 -10.830907 0 398200 -10.830956 -10.830956 0.0028786419 0.14915962 -0.020429048 -0.12009464 -10.830956 0 398300 -10.830957 -10.830957 0.038753562 0.056761606 0.048948952 0.010550128 -10.830957 0 398400 -10.830957 -10.830957 0.0018402777 0.0041032411 0.0063694519 -0.0049518598 -10.830957 0 398500 -10.830957 -10.830957 -0.0010388921 -0.0013823942 -0.0010346283 -0.00069965385 -10.830957 0 398600 -10.830957 -10.830957 -0.0001006331 -0.00012313269 -0.00013094759 -4.7819028e-05 -10.830957 0 398636 -10.830957 -10.830957 1.745241e-05 2.7845652e-05 2.0285365e-05 4.2262141e-06 -10.830957 0 Loop time of 3.65839 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 = -10.8304944655 -10.8309572453 -10.8309572453 Force two-norm initial, final = 0.0774149 1.2174e-07 Force max component initial, final = 0.0749554 7.31605e-08 Final line search alpha, max atom move = 1 7.31605e-08 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0544 | 3.0544 | 3.0544 | 0.0 | 83.49 Neigh | 0.091392 | 0.091392 | 0.091392 | 0.0 | 2.50 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 3.85 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.03 Other | | 0.3704 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 398636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398636 -10.836492 -10.836492 -7.7033859 2.9013981 -1.119425 -24.892131 -10.836492 0 398700 -10.836843 -10.836843 0.32427592 0.44780029 0.40763424 0.11739325 -10.836843 0 398800 -10.836848 -10.836848 0.099713446 0.1812985 0.13027161 -0.012429773 -10.836848 0 398900 -10.836849 -10.836849 0.064765195 0.017749752 -0.015934927 0.19248076 -10.836849 0 399000 -10.83685 -10.83685 0.00065789826 0.016212274 -0.0039182139 -0.010320365 -10.83685 0 399100 -10.83685 -10.83685 -0.011937875 -0.0073654239 -0.021542288 -0.006905912 -10.83685 0 399200 -10.83685 -10.83685 0.0056925095 0.01363956 0.015415097 -0.011977129 -10.83685 0 399300 -10.83685 -10.83685 0.00082412012 -0.0041450748 0.0019019608 0.0047154744 -10.83685 0 399400 -10.83685 -10.83685 -0.00022235845 -0.00025249172 -0.0002135272 -0.00020105641 -10.83685 0 399401 -10.83685 -10.83685 3.2651473e-05 -0.00035860065 0.00062053128 -0.00016397621 -10.83685 0 Loop time of 4.64978 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 = -10.8364924113 -10.8368498173 -10.8368498173 Force two-norm initial, final = 0.067518 1.94617e-06 Force max component initial, final = 0.0654109 1.63019e-06 Final line search alpha, max atom move = 1 1.63019e-06 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8761 | 3.8761 | 3.8761 | 0.0 | 83.36 Neigh | 0.094049 | 0.094049 | 0.094049 | 0.0 | 2.02 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 2.53 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.03 Other | | 0.5601 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399401 -10.840993 -10.840993 -5.7309043 1.6297028 -0.45709826 -18.365318 -10.840993 0 399500 -10.84119 -10.84119 0.1438506 -0.13909487 0.70607817 -0.1354315 -10.84119 0 399600 -10.84119 -10.84119 -0.012799671 -0.014136605 -0.015889185 -0.0083732224 -10.84119 0 399700 -10.84119 -10.84119 -0.001735701 -0.001446751 0.0035985024 -0.0073588543 -10.84119 0 399800 -10.84119 -10.84119 0.010129762 0.017280592 0.0079160975 0.0051925965 -10.84119 0 399900 -10.84119 -10.84119 0.0034479951 0.0029904375 -0.0038335409 0.011187089 -10.84119 0 400000 -10.84119 -10.84119 -0.00076763693 -0.0019952071 0.0001387022 -0.00044640589 -10.84119 0 400100 -10.84119 -10.84119 -0.00061762912 -0.0010544838 -5.4731633e-05 -0.00074367195 -10.84119 0 400115 -10.84119 -10.84119 -3.2000601e-06 1.1923915e-05 -9.3430127e-06 -1.2181083e-05 -10.84119 0 Loop time of 4.31332 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8409926084 -10.8411899592 -10.8411899592 Force two-norm initial, final = 0.049682 5.57772e-07 Force max component initial, final = 0.0482444 1.31322e-07 Final line search alpha, max atom move = 0.5 6.56612e-08 Iterations, force evaluations = 714 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8373 | 3.8373 | 3.8373 | 0.0 | 88.96 Neigh | 0.078005 | 0.078005 | 0.078005 | 0.0 | 1.81 Comm | 0.067276 | 0.067276 | 0.067276 | 0.0 | 1.56 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.03 Other | | 0.329 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 400115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400115 -10.843227 -10.843227 -2.9837086 -0.18060713 0.33531482 -9.1058334 -10.843227 0 400200 -10.843279 -10.843279 -0.035470788 -0.022871575 -0.057403802 -0.026136986 -10.843279 0 400300 -10.84328 -10.84328 -0.0058237646 0.0092428215 -0.024382972 -0.0023311432 -10.84328 0 400400 -10.84328 -10.84328 -0.00047164667 0.00044072157 -0.0013784943 -0.00047716733 -10.84328 0 400500 -10.84328 -10.84328 1.5097619e-05 1.7992487e-05 8.0117335e-06 1.9288636e-05 -10.84328 0 400568 -10.84328 -10.84328 1.1272865e-05 1.3608512e-05 1.1881501e-05 8.328581e-06 -10.84328 0 Loop time of 2.69055 on 1 procs for 453 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 = -10.8432269942 -10.8432795338 -10.8432795338 Force two-norm initial, final = 0.0246223 8.74893e-08 Force max component initial, final = 0.0239149 3.5735e-08 Final line search alpha, max atom move = 1 3.5735e-08 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3467 | 2.3467 | 2.3467 | 0.0 | 87.22 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 4.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.03 Other | | 0.2076 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400568 -10.842771 -10.842771 0.42378411 -2.0551699 1.3908617 1.9356605 -10.842771 0 400600 -10.842778 -10.842778 0.076393048 0.087149237 0.064940373 0.077089534 -10.842778 0 400700 -10.842779 -10.842779 -0.012228191 0.00078334569 0.079524503 -0.11699242 -10.842779 0 400800 -10.842779 -10.842779 -0.0071243331 -0.0058343458 -0.0047950681 -0.010743585 -10.842779 0 400900 -10.842779 -10.842779 -0.0080877475 -0.0033613041 -0.0042759571 -0.016625981 -10.842779 0 401000 -10.842779 -10.842779 -0.0011067152 0.004176864 -0.0064749977 -0.0010220119 -10.842779 0 401100 -10.842779 -10.842779 3.7727394e-05 -0.00013876809 0.00063336767 -0.0003814174 -10.842779 0 401200 -10.842779 -10.842779 5.0524502e-05 -0.00013324083 0.00018254351 0.00010227083 -10.842779 0 401260 -10.842779 -10.842779 -0.00010736534 -0.00038678799 7.4455619e-06 5.7246405e-05 -10.842779 0 Loop time of 4.10064 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8427711853 -10.8427788411 -10.8427788411 Force two-norm initial, final = 0.00854953 1.02902e-06 Force max component initial, final = 0.00539693 1.01579e-06 Final line search alpha, max atom move = 1 1.01579e-06 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5277 | 3.5277 | 3.5277 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 3.08 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.4452 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401260 -10.839772 -10.839772 3.8802491 -3.6790882 2.5179179 12.801918 -10.839772 0 401300 -10.839857 -10.839857 0.27657054 -0.1561066 0.67198808 0.31383015 -10.839857 0 401400 -10.839862 -10.839862 0.060526151 0.01305009 0.20544573 -0.036917364 -10.839862 0 401500 -10.839863 -10.839863 0.023858005 -0.015200923 0.02971733 0.05705761 -10.839863 0 401600 -10.839863 -10.839863 0.0087668304 0.020455181 -0.015004702 0.020850012 -10.839863 0 401700 -10.839863 -10.839863 0.0025474744 -0.0018866861 0.011449526 -0.001920417 -10.839863 0 401800 -10.839863 -10.839863 1.7444436e-05 3.5423135e-05 3.1352655e-05 -1.4442481e-05 -10.839863 0 401803 -10.839863 -10.839863 3.4965902e-05 -0.00024286563 0.0005091652 -0.00016140186 -10.839863 0 Loop time of 3.26968 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 = -10.8397724985 -10.8398626345 -10.8398626345 Force two-norm initial, final = 0.0364245 1.54283e-06 Force max component initial, final = 0.0336188 1.3372e-06 Final line search alpha, max atom move = 1 1.3372e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8069 | 2.8069 | 2.8069 | 0.0 | 85.85 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 1.13 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 4.09 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03 Other | | 0.2909 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401803 -10.834904 -10.834904 6.6789013 -4.8331333 3.4014645 21.468373 -10.834904 0 401900 -10.835141 -10.835141 0.11250723 0.15210582 0.12220259 0.063213278 -10.835141 0 402000 -10.835142 -10.835142 0.025655209 0.077034477 0.087835693 -0.087904545 -10.835142 0 402100 -10.835142 -10.835142 0.0028820039 -0.016607313 0.037430369 -0.012177044 -10.835142 0 402200 -10.835142 -10.835142 -0.016726593 -0.017806982 -0.030522918 -0.0018498785 -10.835142 0 402300 -10.835142 -10.835142 -0.0023704708 -0.0050063356 -0.0036922572 0.0015871803 -10.835142 0 402400 -10.835142 -10.835142 -0.00011420515 -0.00013536791 -0.00023169548 2.4447935e-05 -10.835142 0 402500 -10.835142 -10.835142 -1.0331282e-05 -2.412506e-05 -1.4983357e-05 8.1145696e-06 -10.835142 0 402509 -10.835142 -10.835142 6.3359283e-09 -1.504414e-08 4.9064773e-08 -1.5012849e-08 -10.835142 0 Loop time of 4.2459 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8349044388 -10.8351421783 -10.8351421783 Force two-norm initial, final = 0.0598452 9.43154e-09 Force max component initial, final = 0.0563857 2.71881e-09 Final line search alpha, max atom move = 0.5 1.35941e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5503 | 3.5503 | 3.5503 | 0.0 | 83.62 Neigh | 0.042051 | 0.042051 | 0.042051 | 0.0 | 0.99 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 4.72 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.03 Other | | 0.4515 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402509 -10.829048 -10.829048 8.4615935 -5.3713113 3.8758863 26.880206 -10.829048 0 402600 -10.8294 -10.8294 0.23699494 0.60813859 -0.56334284 0.66618907 -10.8294 0 402700 -10.829405 -10.829405 -0.1297477 -0.27508374 -0.19332132 0.079161943 -10.829405 0 402800 -10.829409 -10.829409 -0.010681524 -0.027558003 -0.039325955 0.034839386 -10.829409 0 402900 -10.829409 -10.829409 0.0025187894 0.0011440823 -0.0010748218 0.0074871077 -10.829409 0 403000 -10.829409 -10.829409 -0.0067674507 -0.0085915852 -0.013367142 0.0016563754 -10.829409 0 403100 -10.829409 -10.829409 -8.1130753e-05 -4.3115748e-05 -2.8391561e-05 -0.00017188495 -10.829409 0 403200 -10.829409 -10.829409 -3.9895794e-06 2.5077798e-05 2.5642121e-05 -6.2688657e-05 -10.829409 0 403230 -10.829409 -10.829409 -1.1092869e-08 3.7300416e-07 1.1821314e-06 -1.5884141e-06 -10.829409 0 Loop time of 4.35783 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8290479956 -10.8294089606 -10.8294089606 Force two-norm initial, final = 0.0744125 1.10901e-08 Force max component initial, final = 0.0706176 4.17264e-09 Final line search alpha, max atom move = 0.5 2.08632e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6471 | 3.6471 | 3.6471 | 0.0 | 83.69 Neigh | 0.079109 | 0.079109 | 0.079109 | 0.0 | 1.82 Comm | 0.17302 | 0.17302 | 0.17302 | 0.0 | 3.97 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.457 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 403230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403230 -10.825643 -10.825643 5.5075403 0.94388849 -1.7319671 17.310699 -10.825643 0 403300 -10.825793 -10.825793 0.41401991 0.084149653 0.29902065 0.85888944 -10.825793 0 403400 -10.825795 -10.825795 0.012144692 -0.0087754048 -0.0029012644 0.048110745 -10.825795 0 403500 -10.825795 -10.825795 -0.019817786 -0.05777844 -0.041307215 0.039632298 -10.825795 0 403600 -10.825795 -10.825795 0.0093014995 0.0094860586 0.0013442168 0.017074223 -10.825795 0 403700 -10.825795 -10.825795 3.2065776e-05 -8.6852864e-05 -3.9944981e-05 0.00022299517 -10.825795 0 403800 -10.825795 -10.825795 -2.4806505e-05 -1.764006e-05 -5.3069134e-05 -3.7103193e-06 -10.825795 0 403900 -10.825795 -10.825795 -2.7472986e-09 -3.1751589e-09 5.4728772e-09 -1.0539614e-08 -10.825795 0 404000 -10.825795 -10.825795 -1.1327459e-08 -2.0397075e-08 -1.5967832e-08 2.3825302e-09 -10.825795 0 404100 -10.825795 -10.825795 -1.5995502e-10 2.575714e-10 2.6321977e-10 -1.0006562e-09 -10.825795 0 404137 -10.825795 -10.825795 -2.0025673e-10 -1.7495251e-10 -2.1200558e-10 -2.1381211e-10 -10.825795 0 Loop time of 5.37425 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 = -10.8256430797 -10.8257952341 -10.8257952341 Force two-norm initial, final = 0.0468852 9.7295e-13 Force max component initial, final = 0.0454923 5.61873e-13 Final line search alpha, max atom move = 1 5.61873e-13 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6638 | 4.6638 | 4.6638 | 0.0 | 86.78 Neigh | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.46 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 3.23 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.03 Other | | 0.51 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 404137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404137 -10.819033 -10.819033 9.730172 -4.9776528 3.2007966 30.967372 -10.819033 0 404200 -10.819487 -10.819487 -3.0970559 -2.3128595 -4.0826885 -2.8956197 -10.819487 0 404300 -10.819494 -10.819494 -0.23293881 -0.16504295 -0.30449662 -0.22927686 -10.819494 0 404400 -10.819494 -10.819494 -0.068645703 -0.25972163 0.010586392 0.043198129 -10.819494 0 404500 -10.819495 -10.819495 -0.008222122 0.035779563 0.021614222 -0.082060151 -10.819495 0 404600 -10.819495 -10.819495 0.00039341758 -0.00073588149 -0.0011694816 0.0030856158 -10.819495 0 404700 -10.819495 -10.819495 -4.4349453e-05 -4.1021354e-05 -4.5098013e-05 -4.6928992e-05 -10.819495 0 404800 -10.819495 -10.819495 1.0399153e-07 1.388963e-07 1.4406834e-07 2.9009949e-08 -10.819495 0 404900 -10.819495 -10.819495 -1.4595663e-08 -6.7708395e-09 1.2387575e-08 -4.9403724e-08 -10.819495 0 404941 -10.819495 -10.819495 -1.3272447e-08 -4.9604364e-09 -3.0070286e-08 -4.7866185e-09 -10.819495 0 Loop time of 4.80921 on 1 procs for 804 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 = -10.8190327142 -10.8194946061 -10.8194946061 Force two-norm initial, final = 0.0847498 1.00176e-10 Force max component initial, final = 0.0814 7.90669e-11 Final line search alpha, max atom move = 1 7.90669e-11 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3659 | 4.3659 | 4.3659 | 0.0 | 90.78 Neigh | 0.068669 | 0.068669 | 0.068669 | 0.0 | 1.43 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 2.28 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.03 Other | | 0.263 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 404941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404941 -10.813208 -10.813208 9.253724 -4.941439 3.037282 29.665329 -10.813208 0 405000 -10.81362 -10.81362 -1.2287546 -2.6363185 0.43980409 -1.4897495 -10.81362 0 405100 -10.813627 -10.813627 -0.2459566 0.14282705 -0.20895264 -0.67174421 -10.813627 0 405200 -10.813628 -10.813628 -0.021746331 -0.20891844 0.0059896808 0.13768977 -10.813628 0 405300 -10.813628 -10.813628 -0.00074370869 -0.0018681519 -0.00058496972 0.00022199551 -10.813628 0 405400 -10.813628 -10.813628 -0.0054091166 -0.0024944482 -0.015370211 0.0016373092 -10.813628 0 405500 -10.813628 -10.813628 0.010131447 0.01196078 0.011051036 0.0073825242 -10.813628 0 405600 -10.813628 -10.813628 -0.0096177569 -0.0070918977 -0.0050806032 -0.01668077 -10.813628 0 405700 -10.813628 -10.813628 1.6133303e-05 0.00047959498 -0.00026575501 -0.00016544006 -10.813628 0 405705 -10.813628 -10.813628 -1.0243529e-05 -2.8271485e-05 -0.00020302458 0.00020056548 -10.813628 0 Loop time of 4.56611 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8132082581 -10.813628346 -10.813628346 Force two-norm initial, final = 0.0812252 8.39613e-07 Force max component initial, final = 0.0780085 5.3405e-07 Final line search alpha, max atom move = 1 5.3405e-07 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.692 | 3.692 | 3.692 | 0.0 | 80.86 Neigh | 0.023735 | 0.023735 | 0.023735 | 0.0 | 0.52 Comm | 0.28406 | 0.28406 | 0.28406 | 0.0 | 6.22 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.03 Other | | 0.5645 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 405705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405705 -10.808178 -10.808178 8.2418941 -4.5085923 2.6498169 26.584458 -10.808178 0 405800 -10.808508 -10.808508 -0.19671745 -0.14373392 -1.0077255 0.56130707 -10.808508 0 405900 -10.808515 -10.808515 -0.013071386 -0.071722809 -0.057673156 0.090181808 -10.808515 0 406000 -10.808515 -10.808515 -0.049404065 -0.1407818 -0.0085835378 0.0011531444 -10.808515 0 406100 -10.808515 -10.808515 -0.0046288787 0.019385258 -0.02628958 -0.0069823138 -10.808515 0 406200 -10.808515 -10.808515 0.0026185601 -0.0064003722 0.022387222 -0.0081311694 -10.808515 0 406300 -10.808515 -10.808515 -0.0036031274 -0.006294074 -0.0012800526 -0.0032352556 -10.808515 0 406400 -10.808515 -10.808515 0.0012296617 0.0019569796 0.00031109197 0.0014209136 -10.808515 0 406500 -10.808515 -10.808515 -0.0001056848 -0.00023326759 -0.00083492414 0.00075113733 -10.808515 0 406600 -10.808515 -10.808515 2.945123e-05 9.1469162e-05 -4.3905842e-05 4.079037e-05 -10.808515 0 406638 -10.808515 -10.808515 -3.9857919e-05 -4.4589182e-05 -3.6091285e-05 -3.8893291e-05 -10.808515 0 Loop time of 5.61342 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8081781167 -10.8085149971 -10.8085149971 Force two-norm initial, final = 0.0727893 1.84967e-07 Force max component initial, final = 0.0699347 1.17352e-07 Final line search alpha, max atom move = 1 1.17352e-07 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9518 | 4.9518 | 4.9518 | 0.0 | 88.21 Neigh | 0.068544 | 0.068544 | 0.068544 | 0.0 | 1.22 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 2.40 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.03 Other | | 0.4564 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 406638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406638 -10.804066 -10.804066 6.8046825 -3.8707545 2.1389984 22.145804 -10.804066 0 406700 -10.804294 -10.804294 0.0072398707 0.40466357 -0.78485655 0.4019126 -10.804294 0 406800 -10.8043 -10.8043 0.28779942 0.14059036 0.55948433 0.16332357 -10.8043 0 406900 -10.804302 -10.804302 -0.0042859461 -0.17180103 0.26717306 -0.10822987 -10.804302 0 407000 -10.804303 -10.804303 0.013793406 0.13554844 -0.10081872 0.0066505037 -10.804303 0 407100 -10.804303 -10.804303 0.013880594 -0.0082027587 0.034469638 0.015374903 -10.804303 0 407200 -10.804303 -10.804303 0.0026867397 0.0032958969 0.00020384216 0.0045604799 -10.804303 0 407300 -10.804303 -10.804303 0.00028324523 0.00080743618 -0.00027957639 0.00032187591 -10.804303 0 407381 -10.804303 -10.804303 1.8850307e-05 -3.1609485e-05 1.4501354e-07 8.8015393e-05 -10.804303 0 Loop time of 4.5021 on 1 procs for 743 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 = -10.8040655274 -10.8043031107 -10.8043031107 Force two-norm initial, final = 0.0606852 2.49139e-07 Force max component initial, final = 0.0582795 2.3162e-07 Final line search alpha, max atom move = 1 2.3162e-07 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8682 | 3.8682 | 3.8682 | 0.0 | 85.92 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 1.05 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 3.21 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.03 Other | | 0.4405 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 407381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407381 -10.800888 -10.800888 5.0811846 -3.2749716 1.6463515 16.872174 -10.800888 0 407400 -10.801015 -10.801015 -3.7080988 -7.4680821 -0.23442052 -3.4217938 -10.801015 0 407500 -10.80103 -10.80103 -0.6564277 -0.45499447 -0.65318897 -0.86109966 -10.80103 0 407600 -10.801032 -10.801032 0.040793154 0.044473438 0.028545511 0.049360512 -10.801032 0 407700 -10.801032 -10.801032 -0.00049898297 -0.00025922137 -0.0013140776 7.6350055e-05 -10.801032 0 407800 -10.801032 -10.801032 -6.5920874e-05 -3.6004379e-05 -3.922417e-05 -0.00012253407 -10.801032 0 407900 -10.801032 -10.801032 -1.3057632e-06 -1.2160809e-06 -6.5260731e-07 -2.0486016e-06 -10.801032 0 407957 -10.801032 -10.801032 1.0920721e-07 4.8471617e-09 -1.0000344e-07 4.2277792e-07 -10.801032 0 Loop time of 3.44396 on 1 procs for 576 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 = -10.8008881333 -10.8010318793 -10.8010318793 Force two-norm initial, final = 0.0464392 1.53658e-09 Force max component initial, final = 0.0444152 1.11293e-09 Final line search alpha, max atom move = 1 1.11293e-09 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0035 | 3.0035 | 3.0035 | 0.0 | 87.21 Neigh | 0.04094 | 0.04094 | 0.04094 | 0.0 | 1.19 Comm | 0.081145 | 0.081145 | 0.081145 | 0.0 | 2.36 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.01742 | 0.01742 | 0.01742 | 0.0 | 0.51 Other | | 0.3008 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407957 -10.798626 -10.798626 3.2929042 -2.7615753 1.1006343 11.539654 -10.798626 0 408000 -10.798692 -10.798692 0.58228835 0.5134847 -0.15248405 1.3858644 -10.798692 0 408100 -10.798697 -10.798697 -0.082325252 -0.082585015 -0.024633979 -0.13975676 -10.798697 0 408200 -10.798697 -10.798697 0.017366245 0.0090185951 0.038084675 0.0049954644 -10.798697 0 408300 -10.798697 -10.798697 -0.01714224 -0.027614493 -0.0015070944 -0.022305133 -10.798697 0 408400 -10.798697 -10.798697 -0.0023866176 -0.0013975973 0.00022828785 -0.0059905432 -10.798697 0 408500 -10.798697 -10.798697 -0.0013018965 -0.00089367132 -0.00016938304 -0.0028426352 -10.798697 0 408564 -10.798697 -10.798697 1.0862243e-05 3.7410966e-05 4.2230908e-05 -4.7055145e-05 -10.798697 0 Loop time of 3.63248 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 = -10.7986258389 -10.7986970119 -10.7986970119 Force two-norm initial, final = 0.0320875 2.02617e-07 Force max component initial, final = 0.0303849 1.23899e-07 Final line search alpha, max atom move = 1 1.23899e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1489 | 3.1489 | 3.1489 | 0.0 | 86.69 Neigh | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.06 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 2.82 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.03 Other | | 0.3775 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408564 -10.797279 -10.797279 1.8138764 -1.7612093 0.58214416 6.6206944 -10.797279 0 408600 -10.797304 -10.797304 -0.0099009781 -0.19471171 0.076726701 0.088282074 -10.797304 0 408700 -10.797305 -10.797305 0.011065257 -0.035054463 0.028773509 0.039476724 -10.797305 0 408800 -10.797305 -10.797305 -0.0018729733 -0.0021036304 0.0035583433 -0.0070736327 -10.797305 0 408900 -10.797305 -10.797305 0.00052257425 0.00062360167 -4.9926372e-05 0.00099404744 -10.797305 0 408926 -10.797305 -10.797305 1.5490797e-06 4.1279915e-05 4.1514334e-05 -7.8147011e-05 -10.797305 0 Loop time of 2.16351 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7972794455 -10.7973048186 -10.7973048186 Force two-norm initial, final = 0.0185479 4.50965e-07 Force max component initial, final = 0.0174357 2.058e-07 Final line search alpha, max atom move = 0.5 1.029e-07 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9314 | 1.9314 | 1.9314 | 0.0 | 89.27 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 1.04 Comm | 0.08994 | 0.08994 | 0.08994 | 0.0 | 4.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.03 Other | | 0.1189 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408926 -10.796865 -10.796865 0.45161576 -0.6371366 0.12901819 1.8629657 -10.796865 0 409000 -10.796868 -10.796868 0.088448423 0.060748373 0.086485865 0.11811103 -10.796868 0 409100 -10.796868 -10.796868 0.065865627 0.046798818 0.084233187 0.066564876 -10.796868 0 409200 -10.796868 -10.796868 0.034803372 0.0050074991 0.041746118 0.057656498 -10.796868 0 409300 -10.796868 -10.796868 0.0061173168 -0.0021995123 0.015423335 0.0051281276 -10.796868 0 409400 -10.796868 -10.796868 0.0015372326 0.014672258 -0.0062482696 -0.0038122906 -10.796868 0 409500 -10.796868 -10.796868 0.006098881 0.010181105 0.0071459888 0.00096954971 -10.796868 0 409600 -10.796868 -10.796868 -0.00015145567 0.0043974629 0.0061308262 -0.010982656 -10.796868 0 409700 -10.796868 -10.796868 0.0021054228 0.0047829184 0.0012142451 0.00031910474 -10.796868 0 409721 -10.796868 -10.796868 -0.0010911985 -0.0020854123 -0.0006843744 -0.00050380876 -10.796868 0 Loop time of 4.74288 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7968650725 -10.7968683697 -10.7968683697 Force two-norm initial, final = 0.00540491 6.0916e-06 Force max component initial, final = 0.00490661 5.49267e-06 Final line search alpha, max atom move = 1 5.49267e-06 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8679 | 3.8679 | 3.8679 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14963 | 0.14963 | 0.14963 | 0.0 | 3.15 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.03 Other | | 0.7235 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 409721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409721 -10.797391 -10.797391 -0.9530775 0.31769817 -0.30530482 -2.8716258 -10.797391 0 409800 -10.797395 -10.797395 0.014924873 0.042308395 -0.0049316588 0.0073978817 -10.797395 0 409900 -10.797395 -10.797395 0.0072198207 0.01692587 -0.0052672807 0.010000872 -10.797395 0 410000 -10.797395 -10.797395 -7.0002203e-05 0.0001961481 -0.00054336012 0.0001372054 -10.797395 0 410076 -10.797395 -10.797395 1.7674317e-07 -8.2645163e-06 7.6599455e-06 1.1348003e-06 -10.797395 0 Loop time of 2.14701 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.797390519 -10.7973949623 -10.7973949623 Force two-norm initial, final = 0.0078059 2.62751e-07 Force max component initial, final = 0.00756338 5.59855e-08 Final line search alpha, max atom move = 0.5 2.79927e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9447 | 1.9447 | 1.9447 | 0.0 | 90.58 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 1.52 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.03 Other | | 0.1677 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 410076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410076 -10.798842 -10.798842 -2.3455752 1.3351766 -0.78647105 -7.5854311 -10.798842 0 410100 -10.798868 -10.798868 -0.43651735 -1.8165024 2.1740086 -1.6670582 -10.798868 0 410200 -10.798871 -10.798871 -0.0030455792 0.0079222021 0.092428311 -0.10948725 -10.798871 0 410300 -10.798871 -10.798871 0.014296632 -0.018517366 0.071560541 -0.01015328 -10.798871 0 410400 -10.798871 -10.798871 0.0093133487 0.0018487957 0.035091737 -0.0090004866 -10.798871 0 410500 -10.798871 -10.798871 0.0041900207 -0.017489836 0.0016729035 0.028386994 -10.798871 0 410600 -10.798871 -10.798871 0.0027539555 0.0019879633 0.0010644493 0.0052094537 -10.798871 0 410700 -10.798871 -10.798871 0.0041045941 0.0057428936 0.0035871206 0.0029837681 -10.798871 0 410776 -10.798871 -10.798871 -0.0005704619 -0.00043405344 -0.00069222641 -0.00058510584 -10.798871 0 Loop time of 4.17799 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7988423923 -10.7988712368 -10.7988712368 Force two-norm initial, final = 0.0207793 2.87533e-06 Force max component initial, final = 0.0199779 1.82295e-06 Final line search alpha, max atom move = 1 1.82295e-06 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3714 | 3.3714 | 3.3714 | 0.0 | 80.69 Neigh | 0.042934 | 0.042934 | 0.042934 | 0.0 | 1.03 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 3.41 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.52 Other | | 0.5991 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 410776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410776 -10.801211 -10.801211 -3.7729044 2.2101789 -1.3040662 -12.224826 -10.801211 0 410800 -10.801279 -10.801279 -0.20138588 -0.16324401 -0.2797487 -0.16116492 -10.801279 0 410900 -10.801286 -10.801286 -0.019165355 -0.043768621 -0.001904339 -0.011823104 -10.801286 0 411000 -10.801287 -10.801287 -0.0363287 0.030716058 -0.11311426 -0.026587903 -10.801287 0 411100 -10.801287 -10.801287 0.0011255574 0.0067163399 -0.0063178943 0.0029782266 -10.801287 0 411200 -10.801287 -10.801287 0.0011269399 0.001602361 0.0021189615 -0.00034050282 -10.801287 0 411300 -10.801287 -10.801287 -0.0002004199 -0.00037557205 -0.00027982776 5.4140114e-05 -10.801287 0 411400 -10.801287 -10.801287 1.4489115e-05 2.1630664e-05 2.7829465e-05 -5.9927836e-06 -10.801287 0 411500 -10.801287 -10.801287 -1.9042283e-07 -3.5479212e-07 -2.2914959e-08 -1.935614e-07 -10.801287 0 411600 -10.801287 -10.801287 -5.9621457e-10 2.2231077e-10 3.4569978e-09 -5.4679523e-09 -10.801287 0 411612 -10.801287 -10.801287 1.411952e-08 1.902275e-08 1.551293e-08 7.8228802e-09 -10.801287 0 Loop time of 4.97249 on 1 procs for 836 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 = -10.8012108382 -10.8012865564 -10.8012865564 Force two-norm initial, final = 0.0335297 9.51478e-11 Force max component initial, final = 0.032193 5.00838e-11 Final line search alpha, max atom move = 1 5.00838e-11 Iterations, force evaluations = 836 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2268 | 4.2268 | 4.2268 | 0.0 | 85.00 Neigh | 0.02456 | 0.02456 | 0.02456 | 0.0 | 0.49 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 3.37 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.03 Other | | 0.5516 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 411612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411612 -10.804491 -10.804491 -5.1874019 2.8049543 -1.7591612 -16.607999 -10.804491 0 411700 -10.804633 -10.804633 0.094697787 0.045872076 0.096043451 0.14217783 -10.804633 0 411800 -10.804634 -10.804634 -0.00011612633 0.0032083631 -0.0032437139 -0.00031302816 -10.804634 0 411900 -10.804634 -10.804634 -0.00028346825 -0.00041890309 0.00021377706 -0.00064527872 -10.804634 0 411973 -10.804634 -10.804634 -5.0578435e-06 -3.1344619e-06 -7.5629787e-06 -4.4760899e-06 -10.804634 0 Loop time of 2.18344 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8044910372 -10.8046336083 -10.8046336083 Force two-norm initial, final = 0.0454728 3.69926e-07 Force max component initial, final = 0.0437276 7.27743e-08 Final line search alpha, max atom move = 0.5 3.63871e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7566 | 1.7566 | 1.7566 | 0.0 | 80.45 Neigh | 0.086893 | 0.086893 | 0.086893 | 0.0 | 3.98 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 5.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.03 Other | | 0.2123 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 411973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411973 -10.808676 -10.808676 -6.3820988 3.5422068 -2.1208254 -20.567678 -10.808676 0 412000 -10.808879 -10.808879 -0.31921925 -0.089585324 -0.26396409 -0.60410833 -10.808879 0 412100 -10.808897 -10.808897 0.3998255 0.11414363 0.33683281 0.74850006 -10.808897 0 412200 -10.808898 -10.808898 -0.26971151 -0.24588269 -0.48741747 -0.07583436 -10.808898 0 412300 -10.808899 -10.808899 -0.044413135 -0.072359372 0.053993993 -0.11487402 -10.808899 0 412400 -10.8089 -10.8089 0.0034680468 0.0045577698 0.0011021505 0.0047442201 -10.8089 0 412500 -10.8089 -10.8089 0.00069193182 0.0007021739 0.0011479956 0.00022562594 -10.8089 0 412600 -10.8089 -10.8089 4.7141501e-05 0.0001189261 -3.5144019e-05 5.7642418e-05 -10.8089 0 412668 -10.8089 -10.8089 1.7231783e-06 1.5359196e-06 3.2350886e-07 3.3101064e-06 -10.8089 0 Loop time of 4.18798 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 = -10.8086763927 -10.8088995266 -10.8088995266 Force two-norm initial, final = 0.0563402 1.81594e-08 Force max component initial, final = 0.0541395 8.71323e-09 Final line search alpha, max atom move = 1 8.71323e-09 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6948 | 3.6948 | 3.6948 | 0.0 | 88.23 Neigh | 0.06442 | 0.06442 | 0.06442 | 0.0 | 1.54 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 2.43 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.03 Other | | 0.3252 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 412668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412668 -10.813723 -10.813723 -7.4745539 4.1131974 -2.4871682 -24.049691 -10.813723 0 412700 -10.814009 -10.814009 -2.4183816 0.038222717 -4.2678833 -3.0254841 -10.814009 0 412800 -10.81403 -10.81403 0.15494241 0.22622592 -0.027666577 0.26626789 -10.81403 0 412900 -10.814031 -10.814031 0.16071568 0.17693184 0.12702389 0.1781913 -10.814031 0 413000 -10.814032 -10.814032 0.15611988 0.30387461 0.13321521 0.031269809 -10.814032 0 413100 -10.814033 -10.814033 -0.039984141 -0.055175255 -0.084525114 0.019747947 -10.814033 0 413200 -10.814033 -10.814033 -0.016147545 -0.015659345 -0.018330043 -0.014453247 -10.814033 0 413300 -10.814033 -10.814033 -0.0026238031 -0.0022221228 -0.0010383692 -0.0046109172 -10.814033 0 413384 -10.814033 -10.814033 -0.00031191549 0.00016616857 -0.0022987162 0.0011968012 -10.814033 0 Loop time of 4.32188 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8137230709 -10.8140330212 -10.8140330212 Force two-norm initial, final = 0.0658731 6.87279e-06 Force max component initial, final = 0.0632856 6.04719e-06 Final line search alpha, max atom move = 1 6.04719e-06 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7633 | 3.7633 | 3.7633 | 0.0 | 87.08 Neigh | 0.04928 | 0.04928 | 0.04928 | 0.0 | 1.14 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 3.60 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.03 Other | | 0.3521 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 413384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413384 -10.819506 -10.819506 -8.3561054 4.3009797 -2.7817114 -26.587584 -10.819506 0 413400 -10.819823 -10.819823 -5.7982721 -11.679072 -9.9582614 4.2425166 -10.819823 0 413500 -10.81989 -10.81989 0.19488631 0.0068476508 0.14336462 0.43444667 -10.81989 0 413600 -10.81989 -10.81989 0.0090352341 0.017617424 0.058834992 -0.049346713 -10.81989 0 413700 -10.81989 -10.81989 -0.12367929 -0.092028487 -0.15771545 -0.12129393 -10.81989 0 413800 -10.81989 -10.81989 -0.0099572202 -0.012178731 -0.0078515286 -0.0098414016 -10.81989 0 413900 -10.81989 -10.81989 -0.0047603836 -0.0013878416 -0.0050853261 -0.0078079832 -10.81989 0 414000 -10.81989 -10.81989 -0.0050546178 -0.0024260004 -0.0068420655 -0.0058957874 -10.81989 0 414100 -10.81989 -10.81989 -0.0016021571 -0.0024199518 -0.0027233624 0.00033684287 -10.81989 0 414200 -10.81989 -10.81989 0.00018898227 0.0011399273 -0.00073107574 0.00015809524 -10.81989 0 414300 -10.81989 -10.81989 3.4181168e-06 1.9343138e-05 1.9385356e-05 -2.8474143e-05 -10.81989 0 414400 -10.81989 -10.81989 -4.1146776e-07 -1.1556807e-06 3.297846e-07 -4.085072e-07 -10.81989 0 414441 -10.81989 -10.81989 -5.4754571e-10 -8.4721494e-10 4.019139e-10 -1.1973361e-09 -10.81989 0 Loop time of 6.40689 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8195056039 -10.8198904656 -10.8198904656 Force two-norm initial, final = 0.0727444 4.02997e-10 Force max component initial, final = 0.0699391 8.71207e-11 Final line search alpha, max atom move = 0.5 4.35604e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4877 | 5.4877 | 5.4877 | 0.0 | 85.65 Neigh | 0.13723 | 0.13723 | 0.13723 | 0.0 | 2.14 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 2.17 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.03 Other | | 0.6402 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414441 -10.825739 -10.825739 -8.7424091 4.2283726 -2.8559241 -27.599676 -10.825739 0 414500 -10.826153 -10.826153 -0.17903812 0.48053874 -0.80638486 -0.21126825 -10.826153 0 414600 -10.826161 -10.826161 -0.17951022 -0.23105355 -0.033693222 -0.27378389 -10.826161 0 414700 -10.826161 -10.826161 0.0039949778 -0.013371132 0.025456158 -0.00010009259 -10.826161 0 414800 -10.826161 -10.826161 -6.8272808e-05 2.162326e-05 -0.00013979461 -8.664707e-05 -10.826161 0 414900 -10.826161 -10.826161 -6.1669598e-05 -0.00013377727 -5.8438598e-05 7.2070777e-06 -10.826161 0 415000 -10.826161 -10.826161 1.0299616e-05 5.6592278e-06 4.1799025e-06 2.1059717e-05 -10.826161 0 415100 -10.826161 -10.826161 1.3793761e-06 5.073754e-07 1.3062197e-06 2.3245334e-06 -10.826161 0 415147 -10.826161 -10.826161 -6.4771292e-10 -3.7520084e-08 3.6910599e-08 -1.3336537e-09 -10.826161 0 Loop time of 4.26711 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8257392494 -10.8261614965 -10.8261614965 Force two-norm initial, final = 0.0754398 3.61356e-10 Force max component initial, final = 0.0725736 9.86073e-11 Final line search alpha, max atom move = 0.5 4.93037e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6449 | 3.6449 | 3.6449 | 0.0 | 85.42 Neigh | 0.10967 | 0.10967 | 0.10967 | 0.0 | 2.57 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 2.41 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.03 Other | | 0.4082 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 415147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415147 -10.831947 -10.831947 -8.3561852 4.2216477 -2.704637 -26.585566 -10.831947 0 415200 -10.832332 -10.832332 0.024977932 -0.35492366 0.23709121 0.19276625 -10.832332 0 415300 -10.832345 -10.832345 0.17965264 0.03188779 0.33755638 0.16951375 -10.832345 0 415400 -10.832345 -10.832345 0.11749475 0.12430064 0.12513407 0.10304954 -10.832345 0 415500 -10.832345 -10.832345 -0.0058053944 0.0061758027 -0.045469148 0.021877162 -10.832345 0 415600 -10.832345 -10.832345 -0.044288316 -0.053603351 -0.039540211 -0.039721386 -10.832345 0 415700 -10.832345 -10.832345 0.0048476482 0.0037911678 0.0068214281 0.0039303489 -10.832345 0 415800 -10.832345 -10.832345 -0.00015335762 -0.00023518261 -0.00013501245 -8.98778e-05 -10.832345 0 415900 -10.832345 -10.832345 1.3479519e-07 4.1452514e-06 3.5249231e-06 -7.265789e-06 -10.832345 0 416000 -10.832345 -10.832345 -3.0024125e-07 -2.6908596e-07 -1.8881146e-07 -4.4282634e-07 -10.832345 0 416072 -10.832345 -10.832345 -1.9113165e-08 3.9521681e-09 2.1320901e-08 -8.2612563e-08 -10.832345 0 Loop time of 5.57361 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.831947217 -10.8323450433 -10.8323450433 Force two-norm initial, final = 0.0727408 3.39119e-10 Force max component initial, final = 0.06988 2.17164e-10 Final line search alpha, max atom move = 1 2.17164e-10 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8557 | 4.8557 | 4.8557 | 0.0 | 87.12 Neigh | 0.052577 | 0.052577 | 0.052577 | 0.0 | 0.94 Comm | 0.065433 | 0.065433 | 0.065433 | 0.0 | 1.17 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.33 Other | | 0.5814 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 416072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416072 -10.837458 -10.837458 -7.1466694 3.88063 -2.3110919 -23.009546 -10.837458 0 416100 -10.837734 -10.837734 0.28796488 -0.48867847 0.75213479 0.60043833 -10.837734 0 416200 -10.83776 -10.83776 0.0033791947 -0.13635672 0.20836619 -0.061871883 -10.83776 0 416300 -10.83776 -10.83776 0.0089099834 -0.0043765285 0.011438033 0.019668446 -10.83776 0 416400 -10.83776 -10.83776 -0.00046952684 -0.0013455938 -0.00063723472 0.00057424802 -10.83776 0 416500 -10.83776 -10.83776 -0.0014325993 -0.0012738608 -0.0020488623 -0.00097507469 -10.83776 0 416600 -10.83776 -10.83776 0.00037326774 1.3115459e-05 0.00094026072 0.00016642705 -10.83776 0 416700 -10.83776 -10.83776 -0.0001144401 0.00017688862 -0.00056098181 4.0772886e-05 -10.83776 0 416784 -10.83776 -10.83776 1.2894014e-05 1.2763286e-05 1.2365942e-05 1.3552813e-05 -10.83776 0 Loop time of 4.31106 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8374583152 -10.8377597262 -10.8377597262 Force two-norm initial, final = 0.0630646 8.42351e-08 Force max component initial, final = 0.0604589 3.56139e-08 Final line search alpha, max atom move = 0.5 1.7807e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7107 | 3.7107 | 3.7107 | 0.0 | 86.07 Neigh | 0.046303 | 0.046303 | 0.046303 | 0.0 | 1.07 Comm | 0.14359 | 0.14359 | 0.14359 | 0.0 | 3.33 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.50 Other | | 0.3885 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 416784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416784 -10.841459 -10.841459 -5.0525627 2.983153 -1.6638536 -16.476988 -10.841459 0 416800 -10.841595 -10.841595 -0.72128896 -1.0734954 0.72879744 -1.8191689 -10.841595 0 416900 -10.841615 -10.841615 0.029128951 -0.22133559 -0.041068686 0.34979113 -10.841615 0 417000 -10.841615 -10.841615 -0.0068126268 0.024005611 0.0045106842 -0.048954175 -10.841615 0 417100 -10.841616 -10.841616 0.0093657047 -0.068391229 -0.027985317 0.12447366 -10.841616 0 417200 -10.841616 -10.841616 -0.00036038125 -0.00087669383 4.9049696e-05 -0.00025349961 -10.841616 0 417300 -10.841616 -10.841616 -8.1441457e-05 0.00023367457 -0.00014135755 -0.00033664139 -10.841616 0 417400 -10.841616 -10.841616 5.9361895e-05 9.4811371e-05 0.00010271793 -1.9443615e-05 -10.841616 0 417490 -10.841616 -10.841616 2.9950125e-07 2.224237e-06 2.7662428e-06 -4.091976e-06 -10.841616 0 Loop time of 4.27031 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8414590138 -10.8416155567 -10.8416155567 Force two-norm initial, final = 0.045275 7.74676e-08 Force max component initial, final = 0.0432816 1.51754e-08 Final line search alpha, max atom move = 0.5 7.58772e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6041 | 3.6041 | 3.6041 | 0.0 | 84.40 Neigh | 0.068674 | 0.068674 | 0.068674 | 0.0 | 1.61 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 5.64 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.51 Other | | 0.3345 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417490 -10.84318 -10.84318 -2.0847861 1.5455771 -0.78329613 -7.0166394 -10.84318 0 417500 -10.843204 -10.843204 -2.1985468 -5.6390767 -2.0533918 1.0968281 -10.843204 0 417600 -10.843213 -10.843213 -0.019022656 -0.054648032 0.085270448 -0.087690383 -10.843213 0 417700 -10.843213 -10.843213 -0.018175959 -0.017038114 -0.021184466 -0.016305296 -10.843213 0 417800 -10.843213 -10.843213 0.002620336 0.0011017725 0.0019830925 0.0047761428 -10.843213 0 417845 -10.843213 -10.843213 -4.8904642e-06 2.7328959e-06 -1.0787161e-05 -6.6171281e-06 -10.843213 0 Loop time of 2.14873 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8431801322 -10.843213032 -10.843213032 Force two-norm initial, final = 0.0195187 3.9842e-07 Force max component initial, final = 0.0184276 8.16597e-08 Final line search alpha, max atom move = 0.5 4.08298e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 84.03 Neigh | 0.023521 | 0.023521 | 0.023521 | 0.0 | 1.09 Comm | 0.053237 | 0.053237 | 0.053237 | 0.0 | 2.48 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.03 Other | | 0.2656 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 417845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417845 -10.842195 -10.842195 1.3671777 -0.33173956 0.1623878 4.2708848 -10.842195 0 417900 -10.84221 -10.84221 0.064768682 0.09056626 0.20290099 -0.099161206 -10.84221 0 418000 -10.84221 -10.84221 -0.019751293 0.028647703 -0.012397393 -0.075504188 -10.84221 0 418100 -10.84221 -10.84221 -0.020814958 0.069372219 -0.0152463 -0.11657079 -10.84221 0 418200 -10.84221 -10.84221 -0.059372128 -0.054238418 -0.063155946 -0.060722018 -10.84221 0 418300 -10.84221 -10.84221 -0.0090292312 -0.0028034129 -0.011177906 -0.013106375 -10.84221 0 418400 -10.84221 -10.84221 0.00058125745 0.0011289038 0.0038220148 -0.0032071462 -10.84221 0 418500 -10.84221 -10.84221 0.0025108586 0.0020133652 0.0034858874 0.002033323 -10.84221 0 418503 -10.84221 -10.84221 4.9256127e-05 0.000462887 2.443956e-05 -0.00033955818 -10.84221 0 Loop time of 3.96664 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 = -10.8421954006 -10.8422103545 -10.8422103545 Force two-norm initial, final = 0.0116792 1.81565e-06 Force max component initial, final = 0.0112156 1.21566e-06 Final line search alpha, max atom move = 1 1.21566e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5211 | 3.5211 | 3.5211 | 0.0 | 88.77 Neigh | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.57 Comm | 0.059385 | 0.059385 | 0.059385 | 0.0 | 1.50 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.03 Other | | 0.362 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 418503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418503 -10.838662 -10.838662 4.7225287 -2.2209969 1.117727 15.270856 -10.838662 0 418600 -10.838782 -10.838782 0.40346654 0.34992918 0.062089361 0.7983811 -10.838782 0 418700 -10.838785 -10.838785 -0.032392109 -0.20128471 0.039930532 0.064177847 -10.838785 0 418800 -10.838786 -10.838786 -0.016291648 -0.14871258 0.079274933 0.0205627 -10.838786 0 418900 -10.838786 -10.838786 0.00026112882 0.0017299266 -0.0072964686 0.0063499286 -10.838786 0 419000 -10.838786 -10.838786 -9.1476986e-06 0.00068810727 -0.00072880497 1.3254605e-05 -10.838786 0 419021 -10.838786 -10.838786 3.4184836e-05 0.00024531343 -0.00020653062 6.3771699e-05 -10.838786 0 Loop time of 3.13427 on 1 procs for 518 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 = -10.838662308 -10.8387859077 -10.8387859077 Force two-norm initial, final = 0.0416381 1.40543e-06 Force max component initial, final = 0.0401042 6.44423e-07 Final line search alpha, max atom move = 1 6.44423e-07 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7068 | 2.7068 | 2.7068 | 0.0 | 86.36 Neigh | 0.01956 | 0.01956 | 0.01956 | 0.0 | 0.62 Comm | 0.13637 | 0.13637 | 0.13637 | 0.0 | 4.35 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.01734 | 0.01734 | 0.01734 | 0.0 | 0.55 Other | | 0.2541 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 419021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419021 -10.833262 -10.833262 7.4723218 -3.6634707 1.9955728 24.084863 -10.833262 0 419100 -10.833552 -10.833552 0.39593205 0.74715196 0.52889312 -0.088248928 -10.833552 0 419200 -10.833554 -10.833554 0.16350662 -0.16597681 0.24945576 0.40704091 -10.833554 0 419300 -10.833554 -10.833554 0.10701936 -0.0016959983 0.099324775 0.22342931 -10.833554 0 419400 -10.833555 -10.833555 -0.092637363 0.065929399 -0.15516873 -0.18867275 -10.833555 0 419500 -10.833555 -10.833555 -0.0025372843 0.0030330447 -0.012796913 0.002152015 -10.833555 0 419600 -10.833555 -10.833555 -0.0088787989 -0.020821688 -0.0025552446 -0.0032594639 -10.833555 0 419700 -10.833555 -10.833555 -0.0033896659 -0.0021705883 -0.0049209814 -0.0030774281 -10.833555 0 419800 -10.833555 -10.833555 6.9477808e-05 6.4039867e-05 8.1476589e-05 6.2916969e-05 -10.833555 0 419900 -10.833555 -10.833555 4.581398e-06 3.633685e-05 -3.1229107e-06 -1.9469746e-05 -10.833555 0 420000 -10.833555 -10.833555 -2.0560735e-08 -3.5764222e-09 1.4171169e-08 -7.2276951e-08 -10.833555 0 420092 -10.833555 -10.833555 4.951371e-09 6.2111386e-09 -2.1660543e-09 1.0809029e-08 -10.833555 0 Loop time of 6.48871 on 1 procs for 1071 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 = -10.8332621286 -10.8335548044 -10.8335548044 Force two-norm initial, final = 0.0657448 3.41174e-11 Force max component initial, final = 0.0632625 2.83891e-11 Final line search alpha, max atom move = 1 2.83891e-11 Iterations, force evaluations = 1071 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5129 | 5.5129 | 5.5129 | 0.0 | 84.96 Neigh | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.38 Comm | 0.23333 | 0.23333 | 0.23333 | 0.0 | 3.60 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.03 Other | | 0.7152 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 420092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420092 -10.826885 -10.826885 9.2795798 -4.4693072 2.6016112 29.706435 -10.826885 0 420100 -10.82718 -10.82718 -4.2543008 -6.9755483 -7.1307286 1.3433746 -10.82718 0 420200 -10.827315 -10.827315 -0.4212826 -0.1207237 -0.50290911 -0.640215 -10.827315 0 420300 -10.827317 -10.827317 -0.070189813 -0.093404267 -0.080030557 -0.037134615 -10.827317 0 420400 -10.827317 -10.827317 -0.0043674655 0.016647547 -0.027521629 -0.0022283143 -10.827317 0 420500 -10.827317 -10.827317 -0.0031644472 0.0025200113 0.002170983 -0.014184336 -10.827317 0 420600 -10.827317 -10.827317 -0.0016462001 -0.0025436622 0.0061664526 -0.0085613907 -10.827317 0 420700 -10.827317 -10.827317 -0.00090304258 0.0028272033 -0.00082904041 -0.0047072906 -10.827317 0 420800 -10.827317 -10.827317 3.9763371e-06 0.00013087294 3.8056212e-05 -0.00015700014 -10.827317 0 420900 -10.827317 -10.827317 0.0012031801 0.0013885392 0.001988439 0.00023256206 -10.827317 0 421000 -10.827317 -10.827317 2.8821506e-06 -9.0530368e-06 -1.6056867e-05 3.3756355e-05 -10.827317 0 421100 -10.827317 -10.827317 -2.3481668e-06 -1.7690941e-06 -2.0325075e-06 -3.242899e-06 -10.827317 0 421149 -10.827317 -10.827317 -3.0939416e-10 3.3899964e-09 -4.6865539e-09 3.6837506e-10 -10.827317 0 Loop time of 6.35807 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8268854095 -10.8273169752 -10.8273169752 Force two-norm initial, final = 0.0810777 5.73931e-11 Force max component initial, final = 0.0780504 1.23168e-11 Final line search alpha, max atom move = 0.5 6.15842e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4436 | 5.4436 | 5.4436 | 0.0 | 85.62 Neigh | 0.088085 | 0.088085 | 0.088085 | 0.0 | 1.39 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 3.15 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.03 Other | | 0.6237 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 421149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421149 -10.820324 -10.820324 10.008145 -4.7241108 2.8654431 31.883103 -10.820324 0 421200 -10.820792 -10.820792 -0.037213734 0.76465801 -0.053316049 -0.82298316 -10.820792 0 421300 -10.820812 -10.820812 -0.003173963 -0.012148429 0.010868729 -0.0082421893 -10.820812 0 421400 -10.820812 -10.820812 -0.00094658666 -0.0031077181 0.00017124682 9.6711285e-05 -10.820812 0 421500 -10.820812 -10.820812 -0.00026631535 -0.00019211949 -0.00028576298 -0.00032106357 -10.820812 0 421504 -10.820812 -10.820812 -2.4508183e-06 -2.4151375e-06 -5.3735345e-06 4.3621705e-07 -10.820812 0 Loop time of 2.17604 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8203237649 -10.8208118938 -10.8208118938 Force two-norm initial, final = 0.0869922 3.75343e-07 Force max component initial, final = 0.0837995 7.80112e-08 Final line search alpha, max atom move = 0.5 3.90056e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8205 | 1.8205 | 1.8205 | 0.0 | 83.66 Neigh | 0.1133 | 0.1133 | 0.1133 | 0.0 | 5.21 Comm | 0.070116 | 0.070116 | 0.070116 | 0.0 | 3.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.03 Other | | 0.1713 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 421504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421504 -10.814134 -10.814134 9.785781 -4.781857 2.8511792 31.288021 -10.814134 0 421600 -10.814599 -10.814599 0.38241369 1.2991667 0.50836496 -0.66029058 -10.814599 0 421700 -10.814599 -10.814599 -0.0021097365 0.0069240694 0.025163155 -0.038416434 -10.814599 0 421800 -10.814599 -10.814599 0.05553981 0.038018913 0.14936252 -0.020762001 -10.814599 0 421900 -10.814599 -10.814599 -0.0007363427 0.0008038825 -0.00078437146 -0.0022285391 -10.814599 0 422000 -10.814599 -10.814599 0.00059955731 0.00086272936 0.0021914192 -0.0012554767 -10.814599 0 422015 -10.814599 -10.814599 1.2932204e-05 -6.4301095e-05 -0.0001186207 0.0002217184 -10.814599 0 Loop time of 3.09485 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 = -10.8141341395 -10.8145993675 -10.8145993675 Force two-norm initial, final = 0.0854125 7.41106e-07 Force max component initial, final = 0.0822686 5.82959e-07 Final line search alpha, max atom move = 1 5.82959e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6163 | 2.6163 | 2.6163 | 0.0 | 84.54 Neigh | 0.031545 | 0.031545 | 0.031545 | 0.0 | 1.02 Comm | 0.091614 | 0.091614 | 0.091614 | 0.0 | 2.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.03 Other | | 0.3542 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 21 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422015 -10.808668 -10.808668 8.9545542 -4.5372687 2.6330015 28.76793 -10.808668 0 422100 -10.809045 -10.809045 -0.8969185 -1.2390362 -1.251854 -0.19986532 -10.809045 0 422200 -10.809053 -10.809053 -0.4510462 -0.72897117 -0.32980964 -0.2943578 -10.809053 0 422300 -10.809055 -10.809055 -0.39472203 -0.23677631 -0.43903185 -0.50835794 -10.809055 0 422400 -10.809059 -10.809059 -0.016699425 -0.064548202 0.0068585317 0.0075913962 -10.809059 0 422500 -10.809059 -10.809059 0.022313137 0.016357502 0.029434231 0.021147679 -10.809059 0 422600 -10.809059 -10.809059 0.00036520186 0.0014398685 -0.00060149634 0.00025723342 -10.809059 0 422700 -10.809059 -10.809059 -0.00049301897 -0.00028419544 -0.00051628956 -0.00067857191 -10.809059 0 422721 -10.809059 -10.809059 -6.2696971e-08 4.8567184e-08 -9.3089633e-08 -1.4356846e-07 -10.809059 0 Loop time of 4.29443 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.808667601 -10.8090588924 -10.8090588924 Force two-norm initial, final = 0.0785658 7.16878e-08 Force max component initial, final = 0.0756735 1.80298e-08 Final line search alpha, max atom move = 0.5 9.01488e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7521 | 3.7521 | 3.7521 | 0.0 | 87.37 Neigh | 0.046313 | 0.046313 | 0.046313 | 0.0 | 1.08 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 2.48 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.51 Other | | 0.3673 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 422721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422721 -10.804103 -10.804103 7.6347104 -4.0298584 2.2052713 24.728718 -10.804103 0 422800 -10.804393 -10.804393 0.1567603 -1.7731045 1.8482183 0.39516715 -10.804393 0 422900 -10.804394 -10.804394 0.14290448 0.13954635 0.21356274 0.075604345 -10.804394 0 423000 -10.804394 -10.804394 -0.034962385 -0.012751412 -0.081754093 -0.010381651 -10.804394 0 423100 -10.804394 -10.804394 0.0013008216 2.7627066e-05 -0.0035294494 0.0074042872 -10.804394 0 423200 -10.804394 -10.804394 0.0018055817 0.0021713787 0.0014140837 0.0018312828 -10.804394 0 423300 -10.804394 -10.804394 0.00020295978 9.1714187e-05 0.0014361085 -0.00091894332 -10.804394 0 423400 -10.804394 -10.804394 -0.0001531552 -4.7264411e-05 -0.0001532939 -0.00025890729 -10.804394 0 423431 -10.804394 -10.804394 1.0372081e-05 1.0707247e-05 1.0061555e-05 1.034744e-05 -10.804394 0 Loop time of 4.26933 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.804103026 -10.8043944029 -10.8043944029 Force two-norm initial, final = 0.0675745 1.0643e-07 Force max component initial, final = 0.065074 2.81881e-08 Final line search alpha, max atom move = 0.5 1.40941e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7085 | 3.7085 | 3.7085 | 0.0 | 86.86 Neigh | 0.023752 | 0.023752 | 0.023752 | 0.0 | 0.56 Comm | 0.14342 | 0.14342 | 0.14342 | 0.0 | 3.36 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.03 Other | | 0.392 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 423431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423431 -10.800481 -10.800481 5.9664328 -3.464584 1.7388767 19.625006 -10.800481 0 423500 -10.800666 -10.800666 0.053900379 -0.012068577 -0.10555343 0.27932315 -10.800666 0 423600 -10.80067 -10.80067 0.0030907953 0.017204702 0.007047287 -0.014979603 -10.80067 0 423700 -10.80067 -10.80067 0.0049421474 0.005457186 0.0073864027 0.0019828535 -10.80067 0 423800 -10.80067 -10.80067 0.00010230516 0.0012405592 0.00074163145 -0.0016752751 -10.80067 0 423900 -10.80067 -10.80067 0.0044852611 0.0031744478 0.0058725623 0.0044087733 -10.80067 0 424000 -10.80067 -10.80067 3.8706501e-05 -0.00034962751 9.6773499e-05 0.00036897352 -10.80067 0 424100 -10.80067 -10.80067 -0.00068964742 -0.00097724526 -0.00059796859 -0.00049372841 -10.80067 0 424157 -10.80067 -10.80067 -5.4336845e-06 4.6154527e-05 -4.1604357e-05 -2.0851223e-05 -10.80067 0 Loop time of 4.33067 on 1 procs for 726 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8004809643 -10.8006701995 -10.8006701995 Force two-norm initial, final = 0.0537781 2.07642e-07 Force max component initial, final = 0.0516615 1.21539e-07 Final line search alpha, max atom move = 0.5 6.07696e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7671 | 3.7671 | 3.7671 | 0.0 | 86.99 Neigh | 0.046019 | 0.046019 | 0.046019 | 0.0 | 1.06 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 2.94 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.03 Other | | 0.3887 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 424157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424157 -10.797777 -10.797777 4.1686042 -2.9531561 1.2527433 14.206225 -10.797777 0 424200 -10.797877 -10.797877 0.091136048 -0.0072193268 0.061121689 0.21950578 -10.797877 0 424300 -10.79788 -10.79788 -0.21239563 -0.091532885 -0.33253307 -0.21312094 -10.79788 0 424400 -10.797881 -10.797881 0.05935889 0.043889778 0.048201596 0.085985297 -10.797881 0 424500 -10.797881 -10.797881 -0.02282809 0.0180948 -0.054286708 -0.032292363 -10.797881 0 424600 -10.797881 -10.797881 0.010609695 0.020118002 -0.0012568901 0.012967972 -10.797881 0 424700 -10.797881 -10.797881 0.0016627242 0.00047926923 0.0032456018 0.0012633018 -10.797881 0 424800 -10.797881 -10.797881 -0.00047337128 -0.0016154705 0.00072270557 -0.00052734895 -10.797881 0 424900 -10.797881 -10.797881 -2.6866481e-05 -7.5365262e-05 -5.5474599e-05 5.0240418e-05 -10.797881 0 425000 -10.797881 -10.797881 2.3123769e-06 4.5906872e-06 3.4717775e-06 -1.1253341e-06 -10.797881 0 425100 -10.797881 -10.797881 -1.0343845e-07 -3.1125019e-08 -1.1454856e-07 -1.6464179e-07 -10.797881 0 425109 -10.797881 -10.797881 7.9610223e-09 -1.5342415e-08 1.4077059e-07 -1.0154511e-07 -10.797881 0 Loop time of 5.68356 on 1 procs for 952 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 = -10.7977766518 -10.7978807702 -10.7978807702 Force two-norm initial, final = 0.0391932 4.60911e-10 Force max component initial, final = 0.0374074 3.70737e-10 Final line search alpha, max atom move = 1 3.70737e-10 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0123 | 5.0123 | 5.0123 | 0.0 | 88.19 Neigh | 0.0032332 | 0.0032332 | 0.0032332 | 0.0 | 0.06 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 2.94 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.022215 | 0.022215 | 0.022215 | 0.0 | 0.39 Other | | 0.4782 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 425109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425109 -10.795979 -10.795979 2.5225712 -2.2155982 0.72047818 9.0628337 -10.795979 0 425200 -10.796024 -10.796024 -0.0061139169 -0.0062031492 -0.041794722 0.02965612 -10.796024 0 425300 -10.796024 -10.796024 -0.0064823639 -0.00053292976 -0.025357837 0.006443675 -10.796024 0 425400 -10.796024 -10.796024 -0.00045124214 -0.00024864133 -0.00039507902 -0.00071000608 -10.796024 0 425500 -10.796024 -10.796024 -3.1822921e-06 -3.2557728e-05 -1.1639216e-05 3.4650068e-05 -10.796024 0 425544 -10.796024 -10.796024 -2.3185874e-05 9.2568474e-05 -0.000241359 7.9232901e-05 -10.796024 0 Loop time of 2.58943 on 1 procs for 435 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 = -10.7959786236 -10.7960237053 -10.7960237053 Force two-norm initial, final = 0.025214 7.13365e-07 Force max component initial, final = 0.0238689 6.35738e-07 Final line search alpha, max atom move = 1 6.35738e-07 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3102 | 2.3102 | 2.3102 | 0.0 | 89.22 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.08 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 2.00 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.03 Other | | 0.2242 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 425544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425544 -10.795101 -10.795101 1.1150093 -1.1420462 0.28457648 4.2024977 -10.795101 0 425600 -10.795111 -10.795111 0.040665317 0.14716803 -0.010707844 -0.014464236 -10.795111 0 425700 -10.795112 -10.795112 0.034763698 0.069624924 -0.013679745 0.048345917 -10.795112 0 425800 -10.795112 -10.795112 0.0067276324 0.012541212 -0.0107556 0.018397285 -10.795112 0 425900 -10.795112 -10.795112 0.00097629223 0.01844218 0.022540068 -0.038053371 -10.795112 0 426000 -10.795112 -10.795112 -0.010772716 -0.020347497 0.018061114 -0.030031764 -10.795112 0 426100 -10.795112 -10.795112 -0.0024930747 0.00060265411 -0.006485316 -0.0015965623 -10.795112 0 426200 -10.795112 -10.795112 0.0078574915 0.0099336442 0.0048652621 0.008773568 -10.795112 0 426300 -10.795112 -10.795112 3.9630891e-05 -0.0021055678 0.0010668735 0.001157587 -10.795112 0 426400 -10.795112 -10.795112 -2.1613556e-05 -4.1109057e-05 0.0002291966 -0.00025292821 -10.795112 0 426494 -10.795112 -10.795112 1.4050582e-06 -1.1153929e-06 9.2569994e-07 4.4048677e-06 -10.795112 0 Loop time of 5.67954 on 1 procs for 950 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 = -10.7951008909 -10.7951121921 -10.7951121921 Force two-norm initial, final = 0.0118069 1.49872e-08 Force max component initial, final = 0.0110696 1.16026e-08 Final line search alpha, max atom move = 1 1.16026e-08 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.791 | 4.791 | 4.791 | 0.0 | 84.36 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.38 Comm | 0.21553 | 0.21553 | 0.21553 | 0.0 | 3.79 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.39 Other | | 0.6291 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426494 -10.795158 -10.795158 -0.27836841 -0.16101612 -0.090020745 -0.58406837 -10.795158 0 426500 -10.795159 -10.795159 -0.010902232 -0.073738009 -0.036281832 0.077313147 -10.795159 0 426600 -10.795159 -10.795159 0.0075118346 -0.012766959 0.013275984 0.022026479 -10.795159 0 426700 -10.795159 -10.795159 0.0050701435 0.0006792051 0.0067666897 0.0077645356 -10.795159 0 426800 -10.795159 -10.795159 0.00126604 0.00077844948 0.0016823141 0.0013373565 -10.795159 0 426848 -10.795159 -10.795159 -2.7960479e-06 8.2939972e-05 -2.9748725e-05 -6.1579391e-05 -10.795159 0 Loop time of 2.14841 on 1 procs for 354 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7951580546 -10.7951590344 -10.7951590344 Force two-norm initial, final = 0.00177855 3.34056e-07 Force max component initial, final = 0.00153856 2.18479e-07 Final line search alpha, max atom move = 0.5 1.0924e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 0.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.03 Other | | 0.2694 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426848 -10.796146 -10.796146 -1.6527949 0.78098185 -0.4674152 -5.2719514 -10.796146 0 426900 -10.796159 -10.796159 -0.36857712 0.014027833 -0.76294617 -0.35681302 -10.796159 0 427000 -10.796159 -10.796159 -0.13182359 -0.21454154 -0.14795585 -0.032973376 -10.796159 0 427100 -10.796159 -10.796159 -0.028886256 -0.052876641 -0.03633014 0.0025480135 -10.796159 0 427200 -10.796159 -10.796159 -0.00087007903 -0.0019186567 -0.0025824675 0.0018908871 -10.796159 0 427300 -10.796159 -10.796159 0.0010193306 5.5018564e-05 0.0012604331 0.0017425402 -10.796159 0 427400 -10.796159 -10.796159 -0.00012114703 -0.00014174197 0.0014274922 -0.0016491913 -10.796159 0 427500 -10.796159 -10.796159 -0.00039459725 -0.0008308616 -0.0004188002 6.5870068e-05 -10.796159 0 427557 -10.796159 -10.796159 1.0103771e-06 8.0243615e-05 -9.7419364e-05 2.020688e-05 -10.796159 0 Loop time of 4.20154 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7961455406 -10.7961593815 -10.7961593815 Force two-norm initial, final = 0.0143592 5.39689e-07 Force max component initial, final = 0.0138873 2.56602e-07 Final line search alpha, max atom move = 0.5 1.28301e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7328 | 3.7328 | 3.7328 | 0.0 | 88.84 Neigh | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.05 Comm | 0.15892 | 0.15892 | 0.15892 | 0.0 | 3.78 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.03 Other | | 0.3061 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 427557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427557 -10.798047 -10.798047 -3.0219403 1.7462633 -0.91358035 -9.8985038 -10.798047 0 427600 -10.798095 -10.798095 0.031175567 0.085889079 -0.0011518182 0.0087894401 -10.798095 0 427700 -10.798096 -10.798096 0.032191747 0.036222907 -0.010731038 0.071083371 -10.798096 0 427800 -10.798096 -10.798096 -0.0046715943 -0.02137443 -0.0065915863 0.013951234 -10.798096 0 427900 -10.798096 -10.798096 -0.0036945819 -0.013716641 0.005274075 -0.0026411795 -10.798096 0 428000 -10.798096 -10.798096 -0.0021352443 0.0055099544 -0.016076255 0.0041605672 -10.798096 0 428100 -10.798096 -10.798096 -4.0629626e-06 -0.00010082127 2.5525018e-05 6.3107367e-05 -10.798096 0 428200 -10.798096 -10.798096 -3.8298639e-06 -3.0092567e-06 -1.0607677e-05 2.1273423e-06 -10.798096 0 428207 -10.798096 -10.798096 -1.1979538e-06 -2.7947233e-06 -3.1406703e-06 2.3415323e-06 -10.798096 0 Loop time of 3.89407 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 = -10.7980470363 -10.7980964651 -10.7980964651 Force two-norm initial, final = 0.0270954 1.75395e-08 Force max component initial, final = 0.0260723 8.27136e-09 Final line search alpha, max atom move = 1 8.27136e-09 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4098 | 3.4098 | 3.4098 | 0.0 | 87.56 Neigh | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.63 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 2.68 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.03 Other | | 0.3538 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 428207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428207 -10.800854 -10.800854 -4.4881822 2.4157823 -1.4074089 -14.47292 -10.800854 0 428300 -10.80096 -10.80096 -0.052900851 0.055818142 -0.16453303 -0.049987668 -10.80096 0 428400 -10.800961 -10.800961 -0.036836334 -0.076328883 -0.011605481 -0.022574637 -10.800961 0 428500 -10.800961 -10.800961 -0.040724441 0.012353125 -0.12974073 -0.0047857186 -10.800961 0 428600 -10.800961 -10.800961 -0.038683051 -0.028487421 -0.027065326 -0.060496404 -10.800961 0 428700 -10.800961 -10.800961 0.019609744 0.017260115 -0.011719568 0.053288685 -10.800961 0 428800 -10.800961 -10.800961 -2.2240785e-05 0.00046530604 0.0025059877 -0.0030380161 -10.800961 0 428900 -10.800961 -10.800961 -0.0030053621 -0.0056810219 -0.0051233868 0.0017883224 -10.800961 0 429000 -10.800961 -10.800961 0.00017325113 0.00078363811 5.210606e-05 -0.00031599079 -10.800961 0 429100 -10.800961 -10.800961 2.1257148e-05 1.3127644e-05 2.7006275e-05 2.3637524e-05 -10.800961 0 429105 -10.800961 -10.800961 -1.8898298e-05 -3.2439801e-05 -3.4822702e-05 1.0567609e-05 -10.800961 0 Loop time of 5.35924 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 = -10.8008540841 -10.8009612708 -10.8009612708 Force two-norm initial, final = 0.0395794 1.37627e-07 Force max component initial, final = 0.0381155 9.16909e-08 Final line search alpha, max atom move = 1 9.16909e-08 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5341 | 4.5341 | 4.5341 | 0.0 | 84.60 Neigh | 0.025167 | 0.025167 | 0.025167 | 0.0 | 0.47 Comm | 0.16983 | 0.16983 | 0.16983 | 0.0 | 3.17 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.038484 | 0.038484 | 0.038484 | 0.0 | 0.72 Other | | 0.5914 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 429105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429105 -10.804568 -10.804568 -5.8082674 3.0695444 -1.7868392 -18.707507 -10.804568 0 429200 -10.804749 -10.804749 0.013154402 0.09054332 -0.16231707 0.11123696 -10.804749 0 429300 -10.80475 -10.80475 -0.0030934664 -0.024276412 0.033702816 -0.018706804 -10.80475 0 429400 -10.80475 -10.80475 -0.00049582871 0.0087564651 -0.0071939377 -0.0030500135 -10.80475 0 429500 -10.80475 -10.80475 7.2205662e-05 0.00015262102 8.5874196e-06 5.5408552e-05 -10.80475 0 429600 -10.80475 -10.80475 4.1676687e-05 0.00014327985 -4.9419743e-05 3.1169951e-05 -10.80475 0 429700 -10.80475 -10.80475 2.5084426e-05 7.9775314e-05 -2.8467109e-05 2.3945072e-05 -10.80475 0 429800 -10.80475 -10.80475 7.2064573e-06 1.5098755e-05 -1.220475e-06 7.741092e-06 -10.80475 0 429811 -10.80475 -10.80475 2.7608704e-09 -1.3707365e-07 1.1942495e-08 1.3341377e-07 -10.80475 0 Loop time of 4.22248 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8045676109 -10.8047503376 -10.8047503376 Force two-norm initial, final = 0.0511398 1.01783e-08 Force max component initial, final = 0.0492567 2.41023e-09 Final line search alpha, max atom move = 0.5 1.20511e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8037 | 3.8037 | 3.8037 | 0.0 | 90.08 Neigh | 0.070501 | 0.070501 | 0.070501 | 0.0 | 1.67 Comm | 0.098354 | 0.098354 | 0.098354 | 0.0 | 2.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.03 Other | | 0.2483 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 429811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429811 -10.809182 -10.809182 -6.9841464 3.7161962 -2.1222661 -22.546369 -10.809182 0 429900 -10.809452 -10.809452 0.069637616 0.44999909 -0.59991313 0.35882689 -10.809452 0 430000 -10.809453 -10.809453 0.036387152 0.045433783 0.05791399 0.0058136837 -10.809453 0 430100 -10.809453 -10.809453 0.097836768 0.0491247 0.056103255 0.18828235 -10.809453 0 430200 -10.809453 -10.809453 0.011448618 0.012494736 0.01242666 0.0094244601 -10.809453 0 430280 -10.809453 -10.809453 0.00052408297 0.00072666612 0.00042667912 0.00041890367 -10.809453 0 Loop time of 2.85419 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 = -10.8091822278 -10.8094526461 -10.8094526461 Force two-norm initial, final = 0.0616404 3.02516e-06 Force max component initial, final = 0.0593475 1.91197e-06 Final line search alpha, max atom move = 1 1.91197e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.277 | 2.277 | 2.277 | 0.0 | 79.78 Neigh | 0.11058 | 0.11058 | 0.11058 | 0.0 | 3.87 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 0.60 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.03 Other | | 0.4485 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 430280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430280 -10.81464 -10.81464 -8.0567762 4.0500124 -2.4440655 -25.776275 -10.81464 0 430300 -10.81495 -10.81495 0.64345957 0.27053051 1.3812892 0.27855901 -10.81495 0 430400 -10.814999 -10.814999 0.042345742 0.019736293 0.056143391 0.051157542 -10.814999 0 430500 -10.814999 -10.814999 -0.00033689046 -0.0042646319 -0.00087504264 0.0041290031 -10.814999 0 430600 -10.814999 -10.814999 8.9361519e-05 4.9493677e-05 2.0492455e-05 0.00019809843 -10.814999 0 430635 -10.814999 -10.814999 -2.1957334e-06 -2.353168e-06 -2.6681386e-06 -1.5658937e-06 -10.814999 0 Loop time of 2.17238 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8146399193 -10.8149987565 -10.8149987565 Force two-norm initial, final = 0.0704015 2.5478e-07 Force max component initial, final = 0.0678264 5.82775e-08 Final line search alpha, max atom move = 0.5 2.91387e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5002 | 1.5002 | 1.5002 | 0.0 | 69.06 Neigh | 0.050292 | 0.050292 | 0.050292 | 0.0 | 2.32 Comm | 0.074142 | 0.074142 | 0.074142 | 0.0 | 3.41 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.03 Other | | 0.5468 | | | 25.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 430635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430635 -10.820766 -10.820766 -8.7754949 4.0733958 -2.5782894 -27.821591 -10.820766 0 430700 -10.821172 -10.821172 0.056359732 -0.97492745 1.3169491 -0.17294243 -10.821172 0 430800 -10.821186 -10.821186 0.80677955 0.91030672 1.1093325 0.40069941 -10.821186 0 430900 -10.82119 -10.82119 0.12812168 0.3504219 0.088075256 -0.054132102 -10.82119 0 431000 -10.821191 -10.821191 -0.4697485 -0.407721 -0.6660847 -0.33543979 -10.821191 0 431100 -10.821191 -10.821191 0.064158738 0.077723278 0.10217294 0.012579997 -10.821191 0 431200 -10.821191 -10.821191 -0.0095487523 0.004950042 -0.016521726 -0.017074573 -10.821191 0 431300 -10.821191 -10.821191 0.0008522207 -0.0014992707 0.00034156845 0.0037143644 -10.821191 0 431400 -10.821191 -10.821191 0.00051244285 0.00016567822 0.0007571071 0.00061454325 -10.821191 0 431474 -10.821191 -10.821191 -5.533254e-06 5.4981206e-05 1.1648419e-05 -8.3229387e-05 -10.821191 0 Loop time of 5.04292 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 = -10.820765877 -10.8211910288 -10.8211910288 Force two-norm initial, final = 0.0758818 3.23249e-07 Force max component initial, final = 0.0731804 2.18933e-07 Final line search alpha, max atom move = 1 2.18933e-07 Iterations, force evaluations = 839 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3854 | 4.3854 | 4.3854 | 0.0 | 86.96 Neigh | 0.089185 | 0.089185 | 0.089185 | 0.0 | 1.77 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 2.53 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.44 Other | | 0.4183 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 431474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431474 -10.827206 -10.827206 -8.8829881 4.0292004 -2.5047428 -28.173422 -10.827206 0 431500 -10.827602 -10.827602 0.12489879 -0.33961526 0.12426521 0.59004642 -10.827602 0 431600 -10.827635 -10.827635 0.21614735 0.81799181 -0.06734554 -0.10220423 -10.827635 0 431700 -10.827643 -10.827643 -0.099933633 0.034851642 -0.53949209 0.20483955 -10.827643 0 431800 -10.827646 -10.827646 -0.12505713 0.19728256 -0.70761412 0.13516016 -10.827646 0 431900 -10.82765 -10.82765 -0.0058349417 0.027927255 -0.0070980282 -0.038334052 -10.82765 0 432000 -10.82765 -10.82765 -0.011963786 -0.062249963 0.019839923 0.0065186835 -10.82765 0 432100 -10.82765 -10.82765 -0.0033604228 0.0017800257 -0.00985751 -0.0020037842 -10.82765 0 432200 -10.82765 -10.82765 0.0045435539 0.0028253093 0.0036438021 0.0071615503 -10.82765 0 432300 -10.82765 -10.82765 0.0024764003 0.0028305242 0.003604797 0.00099387978 -10.82765 0 432307 -10.82765 -10.82765 -0.00028845401 -0.00033666143 -0.00051282697 -1.5873621e-05 -10.82765 0 Loop time of 5.00309 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 = -10.8272064629 -10.8276502064 -10.8276502064 Force two-norm initial, final = 0.076812 2.04959e-06 Force max component initial, final = 0.0740761 1.34795e-06 Final line search alpha, max atom move = 1 1.34795e-06 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1384 | 4.1384 | 4.1384 | 0.0 | 82.72 Neigh | 0.052616 | 0.052616 | 0.052616 | 0.0 | 1.05 Comm | 0.20918 | 0.20918 | 0.20918 | 0.0 | 4.18 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.03 Other | | 0.601 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 432307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432307 -10.833419 -10.833419 -8.207044 3.909449 -2.2161924 -26.314388 -10.833419 0 432400 -10.833811 -10.833811 -0.0094217813 -0.058085292 -0.071399686 0.10121964 -10.833811 0 432500 -10.833811 -10.833811 -0.11030725 -0.072985886 -0.10653552 -0.15140035 -10.833811 0 432600 -10.833811 -10.833811 -0.011966582 0.011931174 -0.037116414 -0.010714506 -10.833811 0 432700 -10.833811 -10.833811 -0.0029254679 0.023644616 -0.0052226347 -0.027198385 -10.833811 0 432800 -10.833811 -10.833811 0.0056887946 -0.0054899828 0.010219837 0.01233653 -10.833811 0 432900 -10.833811 -10.833811 -0.0031756463 -0.011195827 0.0076872527 -0.0060183643 -10.833811 0 433000 -10.833811 -10.833811 0.0027605997 -0.000555583 0.00037608121 0.0084613008 -10.833811 0 433075 -10.833811 -10.833811 -0.0002374985 -0.00034737748 -0.00036072 -4.398035e-06 -10.833811 0 Loop time of 4.60268 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8334186275 -10.8338114219 -10.8338114219 Force two-norm initial, final = 0.071798 1.78687e-06 Force max component initial, final = 0.0691611 9.47814e-07 Final line search alpha, max atom move = 1 9.47814e-07 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9771 | 3.9771 | 3.9771 | 0.0 | 86.41 Neigh | 0.051253 | 0.051253 | 0.051253 | 0.0 | 1.11 Comm | 0.15765 | 0.15765 | 0.15765 | 0.0 | 3.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.03 Other | | 0.415 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 433075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433075 -10.838669 -10.838669 -6.7153281 3.2905713 -1.6988362 -21.737719 -10.838669 0 433100 -10.838917 -10.838917 -2.0086572 1.570917 -3.9349495 -3.661939 -10.838917 0 433200 -10.83894 -10.83894 0.38644155 0.032029504 0.31315926 0.81413589 -10.83894 0 433300 -10.83894 -10.83894 -0.00055458931 -0.023795146 -0.0016824395 0.023813818 -10.83894 0 433400 -10.83894 -10.83894 -0.017494384 -0.039233733 -0.0038751981 -0.0093742221 -10.83894 0 433497 -10.83894 -10.83894 -0.00073329039 0.00062649458 -0.0015098209 -0.0013165449 -10.83894 0 Loop time of 2.55037 on 1 procs for 422 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 = -10.8386693763 -10.8389404327 -10.8389404327 Force two-norm initial, final = 0.0593315 5.53875e-06 Force max component initial, final = 0.0571126 3.96602e-06 Final line search alpha, max atom move = 1 3.96602e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2497 | 2.2497 | 2.2497 | 0.0 | 88.21 Neigh | 0.0481 | 0.0481 | 0.0481 | 0.0 | 1.89 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 2.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.03 Other | | 0.1788 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433497 -10.842132 -10.842132 -4.3473518 2.0915746 -0.95876172 -14.174868 -10.842132 0 433500 -10.842144 -10.842144 2.0697022 -7.9701945 1.8944262 12.284875 -10.842144 0 433600 -10.842247 -10.842247 -0.35330123 -0.86964709 0.33533302 -0.52558961 -10.842247 0 433700 -10.84225 -10.84225 -0.15285138 0.039515305 -0.4247542 -0.07331523 -10.84225 0 433800 -10.84225 -10.84225 0.071763998 -0.012438957 0.23386614 -0.0061351919 -10.84225 0 433900 -10.84225 -10.84225 0.0071972669 -0.014499499 0.055912718 -0.019821418 -10.84225 0 434000 -10.84225 -10.84225 -0.0018416716 0.010965233 -0.0064947092 -0.0099955388 -10.84225 0 434100 -10.84225 -10.84225 0.003306277 0.0025055428 0.003398011 0.0040152772 -10.84225 0 434200 -10.84225 -10.84225 1.0827517e-05 -7.608822e-06 6.1924247e-07 3.947213e-05 -10.84225 0 434203 -10.84225 -10.84225 -4.4971664e-07 -2.9622013e-07 -7.8211474e-07 -2.7081504e-07 -10.84225 0 Loop time of 4.21888 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8421322947 -10.8422500508 -10.8422500508 Force two-norm initial, final = 0.0386741 1.00642e-07 Force max component initial, final = 0.0372322 2.8457e-08 Final line search alpha, max atom move = 0.5 1.42285e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7165 | 3.7165 | 3.7165 | 0.0 | 88.09 Neigh | 0.03068 | 0.03068 | 0.03068 | 0.0 | 0.73 Comm | 0.066017 | 0.066017 | 0.066017 | 0.0 | 1.56 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.404 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 434203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434203 -10.84312 -10.84312 -1.2339772 0.35452298 -0.086970463 -3.9694841 -10.84312 0 434300 -10.843134 -10.843134 0.057968142 -0.10060167 0.18771719 0.086788908 -10.843134 0 434400 -10.843134 -10.843134 0.026020732 -0.016164513 0.082268588 0.011958122 -10.843134 0 434500 -10.843134 -10.843134 0.045542093 -0.035897552 0.15916309 0.013360737 -10.843134 0 434600 -10.843135 -10.843135 0.00074906812 -0.0018601416 0.009900195 -0.0057928491 -10.843135 0 434700 -10.843135 -10.843135 0.00020724667 -0.005531215 0.0016877233 0.0044652317 -10.843135 0 434800 -10.843135 -10.843135 -0.00068998211 0.0002007528 -0.0045359605 0.0022652613 -10.843135 0 434900 -10.843135 -10.843135 -0.00099070826 -6.5550428e-05 -0.0012643165 -0.0016422579 -10.843135 0 435000 -10.843135 -10.843135 -0.0013406038 -0.0020719082 -0.00098832319 -0.00096157998 -10.843135 0 435044 -10.843135 -10.843135 -5.7875132e-05 -7.1758492e-05 9.2620635e-05 -0.00019448754 -10.843135 0 Loop time of 4.97671 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 = -10.8431198539 -10.8431345365 -10.8431345365 Force two-norm initial, final = 0.0109087 6.83579e-07 Force max component initial, final = 0.0104246 5.1077e-07 Final line search alpha, max atom move = 1 5.1077e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3188 | 4.3188 | 4.3188 | 0.0 | 86.78 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.02 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 3.04 Output | 0.016588 | 0.016588 | 0.016588 | 0.0 | 0.33 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.03 Other | | 0.4874 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435044 -10.84139 -10.84139 2.2140175 -1.5869798 0.85985694 7.3691752 -10.84139 0 435100 -10.841422 -10.841422 0.28031495 0.13830448 0.15434481 0.54829556 -10.841422 0 435200 -10.841423 -10.841423 0.052546653 -0.027320217 0.13010246 0.054857718 -10.841423 0 435300 -10.841423 -10.841423 0.030646956 0.0033777804 0.092997769 -0.0044346815 -10.841423 0 435400 -10.841423 -10.841423 -0.00062762569 0.0095419313 -0.010860469 -0.00056433917 -10.841423 0 435500 -10.841423 -10.841423 -0.0003755466 -0.001203935 0.00038773657 -0.00031044131 -10.841423 0 435561 -10.841423 -10.841423 -4.9764353e-06 -9.2432808e-06 0.00035059207 -0.00035627809 -10.841423 0 Loop time of 3.07768 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 = -10.8413901027 -10.8414234894 -10.8414234894 Force two-norm initial, final = 0.020462 1.33227e-06 Force max component initial, final = 0.0193519 9.35576e-07 Final line search alpha, max atom move = 1 9.35576e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6517 | 2.6517 | 2.6517 | 0.0 | 86.16 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.07 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 4.15 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.03 Other | | 0.2949 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435561 -10.8373 -10.8373 5.452052 -3.2437339 1.8554084 17.744481 -10.8373 0 435600 -10.837456 -10.837456 0.13233813 0.45918423 -0.31385122 0.25168139 -10.837456 0 435700 -10.837465 -10.837465 0.036206 0.012705302 0.16653945 -0.070626751 -10.837465 0 435800 -10.837465 -10.837465 -0.0004084988 -0.0014606924 0.00065086453 -0.00041566853 -10.837465 0 435900 -10.837465 -10.837465 -0.00079074235 -0.00021068293 -0.001139279 -0.0010222651 -10.837465 0 436000 -10.837465 -10.837465 -5.9677307e-05 -0.00013155667 -1.0698242e-05 -3.6777009e-05 -10.837465 0 436034 -10.837465 -10.837465 -1.0020183e-05 -0.00013875638 3.7236039e-05 7.145979e-05 -10.837465 0 Loop time of 2.83938 on 1 procs for 473 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 = -10.8373004332 -10.8374652952 -10.8374652952 Force two-norm initial, final = 0.0487744 4.40914e-07 Force max component initial, final = 0.046602 3.64538e-07 Final line search alpha, max atom move = 1 3.64538e-07 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3584 | 2.3584 | 2.3584 | 0.0 | 83.06 Neigh | 0.025673 | 0.025673 | 0.025673 | 0.0 | 0.90 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 3.90 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.75 Other | | 0.323 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436034 -10.831641 -10.831641 7.9231374 -4.3749253 2.654684 25.489653 -10.831641 0 436100 -10.831963 -10.831963 1.2426588 -1.1401096 1.5777764 3.2903095 -10.831963 0 436200 -10.831967 -10.831967 -0.060086131 -0.079390861 0.058994805 -0.15986234 -10.831967 0 436300 -10.831967 -10.831967 0.14145252 0.13944509 -0.018262815 0.30317529 -10.831967 0 436400 -10.831968 -10.831968 0.0059189384 -0.027506084 0.14395418 -0.098691276 -10.831968 0 436500 -10.831968 -10.831968 0.025939181 -0.0092093695 0.0079801769 0.079046737 -10.831968 0 436600 -10.831968 -10.831968 0.0072288447 0.01215909 0.0014089618 0.0081184823 -10.831968 0 436700 -10.831968 -10.831968 0.0019055946 0.0054118541 0.0017690293 -0.0014640994 -10.831968 0 436800 -10.831968 -10.831968 -0.00012439841 -0.00021015696 -0.00012751006 -3.5528209e-05 -10.831968 0 436900 -10.831968 -10.831968 -1.4278619e-05 -2.197957e-05 -1.2040639e-05 -8.8156472e-06 -10.831968 0 436978 -10.831968 -10.831968 7.0429243e-08 7.3740208e-08 -9.0717119e-09 1.4661923e-07 -10.831968 0 Loop time of 5.66076 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8316413735 -10.8319676115 -10.8319676115 Force two-norm initial, final = 0.0699087 5.41912e-10 Force max component initial, final = 0.0669567 3.8511e-10 Final line search alpha, max atom move = 0.5 1.92555e-10 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0914 | 5.0914 | 5.0914 | 0.0 | 89.94 Neigh | 0.071609 | 0.071609 | 0.071609 | 0.0 | 1.27 Comm | 0.11509 | 0.11509 | 0.11509 | 0.0 | 2.03 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.03 Other | | 0.3805 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436978 -10.825294 -10.825294 9.3620434 -4.8753439 3.1052415 29.856233 -10.825294 0 437000 -10.825686 -10.825686 -0.46688579 -0.34902569 -2.0260637 0.97443203 -10.825686 0 437100 -10.825729 -10.825729 0.057726566 0.082867347 -0.051407123 0.14171947 -10.825729 0 437200 -10.82573 -10.82573 0.011112187 -0.014177113 0.014001682 0.033511991 -10.82573 0 437300 -10.82573 -10.82573 0.0034106445 0.0060950524 0.0034693378 0.00066754321 -10.82573 0 437400 -10.82573 -10.82573 0.00012029587 -9.6966331e-05 2.3070722e-05 0.00043478322 -10.82573 0 437500 -10.82573 -10.82573 -1.5379239e-06 5.7615226e-06 -1.7458258e-06 -8.6294687e-06 -10.82573 0 437508 -10.82573 -10.82573 1.4515742e-06 -1.3051819e-05 5.0156639e-06 1.2390877e-05 -10.82573 0 Loop time of 3.1886 on 1 procs for 530 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 = -10.8252940185 -10.8257296621 -10.8257296621 Force two-norm initial, final = 0.0817594 4.92176e-08 Force max component initial, final = 0.0784507 3.43134e-08 Final line search alpha, max atom move = 1 3.43134e-08 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6716 | 2.6716 | 2.6716 | 0.0 | 83.79 Neigh | 0.050064 | 0.050064 | 0.050064 | 0.0 | 1.57 Comm | 0.096431 | 0.096431 | 0.096431 | 0.0 | 3.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.67 Other | | 0.3488 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 437508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437508 -10.82219 -10.82219 5.1940848 0.92390094 -1.7839543 16.442308 -10.82219 0 437600 -10.822327 -10.822327 -0.067164011 -0.04837052 -0.092364992 -0.060756522 -10.822327 0 437700 -10.822327 -10.822327 -0.00556528 -0.012615827 0.0093289199 -0.013408933 -10.822327 0 437800 -10.822327 -10.822327 0.0016841566 0.0026357834 0.0012569078 0.0011597787 -10.822327 0 437900 -10.822327 -10.822327 -0.00012237079 -0.00097242338 0.0006959926 -9.0681606e-05 -10.822327 0 438000 -10.822327 -10.822327 3.0459165e-06 6.6642972e-06 1.8950218e-07 2.2839502e-06 -10.822327 0 438005 -10.822327 -10.822327 -1.5527869e-06 -6.2617339e-07 -5.9783724e-06 1.9461852e-06 -10.822327 0 Loop time of 2.96817 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 = -10.8221898253 -10.8223270178 -10.8223270178 Force two-norm initial, final = 0.0445796 1.86115e-08 Force max component initial, final = 0.04322 1.57186e-08 Final line search alpha, max atom move = 1 1.57186e-08 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4635 | 2.4635 | 2.4635 | 0.0 | 83.00 Neigh | 0.047209 | 0.047209 | 0.047209 | 0.0 | 1.59 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 4.30 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.03 Other | | 0.3288 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 438005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438005 -10.815296 -10.815296 10.29308 -4.533304 2.6193584 32.793186 -10.815296 0 438100 -10.815791 -10.815791 0.42672129 -1.3011702 1.5094122 1.0719219 -10.815791 0 438200 -10.815801 -10.815801 0.1378442 0.18337324 -0.13080376 0.3609631 -10.815801 0 438300 -10.815803 -10.815803 0.023614081 0.24154202 0.010201036 -0.18090081 -10.815803 0 438400 -10.815804 -10.815804 0.0030278195 2.1413087e-05 -0.0046170939 0.013679139 -10.815804 0 438500 -10.815804 -10.815804 0.0034685642 -0.0032155589 -0.0025194436 0.016140695 -10.815804 0 438600 -10.815804 -10.815804 0.00023621459 0.00013691941 0.00015081968 0.00042090469 -10.815804 0 438625 -10.815804 -10.815804 0.00013981051 0.00017501825 0.00026846404 -2.4050762e-05 -10.815804 0 Loop time of 3.77036 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 = -10.8152957494 -10.8158039765 -10.8158039765 Force two-norm initial, final = 0.0892635 9.27722e-07 Force max component initial, final = 0.086218 7.06077e-07 Final line search alpha, max atom move = 1 7.06077e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.034 | 3.034 | 3.034 | 0.0 | 80.47 Neigh | 0.089361 | 0.089361 | 0.089361 | 0.0 | 2.37 Comm | 0.079486 | 0.079486 | 0.079486 | 0.0 | 2.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.03 Other | | 0.5661 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 438625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438625 -10.809406 -10.809406 9.6041764 -4.5104022 2.5323076 30.790624 -10.809406 0 438700 -10.80984 -10.80984 0.58296332 -1.3677625 1.8486305 1.268022 -10.80984 0 438800 -10.809851 -10.809851 -0.14741359 -0.27616246 -0.37691724 0.21083892 -10.809851 0 438900 -10.809852 -10.809852 0.069091628 0.020961241 0.050665031 0.13564861 -10.809852 0 439000 -10.809852 -10.809852 0.00036101268 -0.0013931034 0.0030076298 -0.00053148827 -10.809852 0 439100 -10.809852 -10.809852 0.0012726199 -0.00057609581 0.00030018021 0.0040937753 -10.809852 0 439158 -10.809852 -10.809852 1.1612584e-05 0.00020363855 -2.1122753e-05 -0.00014767804 -10.809852 0 Loop time of 3.23684 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 = -10.809406432 -10.8098516754 -10.8098516754 Force two-norm initial, final = 0.0838954 7.00561e-07 Force max component initial, final = 0.0809874 5.359e-07 Final line search alpha, max atom move = 1 5.359e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6317 | 2.6317 | 2.6317 | 0.0 | 81.30 Neigh | 0.053388 | 0.053388 | 0.053388 | 0.0 | 1.65 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 4.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.03 Other | | 0.4132 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439158 -10.804385 -10.804385 8.4708343 -4.0896439 2.2616764 27.24047 -10.804385 0 439200 -10.804721 -10.804721 -0.053547863 -2.0875818 2.3006703 -0.37373209 -10.804721 0 439300 -10.804733 -10.804733 0.14628185 0.25552532 0.068274882 0.11504536 -10.804733 0 439400 -10.804733 -10.804733 0.13827283 0.20343385 0.10686701 0.10451764 -10.804733 0 439500 -10.804734 -10.804734 0.056499015 0.083132639 0.081844641 0.0045197663 -10.804734 0 439600 -10.804734 -10.804734 -0.0030083245 -0.0050197023 0.00016874157 -0.0041740128 -10.804734 0 439700 -10.804734 -10.804734 -0.0022250843 0.00066172312 -0.0083465578 0.0010095817 -10.804734 0 439762 -10.804734 -10.804734 -0.0001508958 -0.00022658723 4.3304136e-05 -0.0002694043 -10.804734 0 Loop time of 3.63985 on 1 procs for 604 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 = -10.8043848408 -10.8047335896 -10.8047335896 Force two-norm initial, final = 0.0742494 1.78688e-06 Force max component initial, final = 0.0716793 7.08884e-07 Final line search alpha, max atom move = 1 7.08884e-07 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2309 | 3.2309 | 3.2309 | 0.0 | 88.76 Neigh | 0.050306 | 0.050306 | 0.050306 | 0.0 | 1.38 Comm | 0.10308 | 0.10308 | 0.10308 | 0.0 | 2.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.03 Other | | 0.2542 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439762 -10.800314 -10.800314 6.8686918 -3.6272353 1.8150884 22.418222 -10.800314 0 439800 -10.80054 -10.80054 -0.1431269 0.28797287 -0.5345187 -0.18283486 -10.80054 0 439900 -10.800554 -10.800554 0.06212461 0.090081281 0.055673402 0.040619147 -10.800554 0 440000 -10.800555 -10.800555 -0.10370012 -0.042984031 -0.15726571 -0.11085061 -10.800555 0 440100 -10.800555 -10.800555 0.014274073 0.014802178 0.014022479 0.013997563 -10.800555 0 440200 -10.800555 -10.800555 -0.016968239 -0.0075811575 -0.008721819 -0.034601739 -10.800555 0 440300 -10.800555 -10.800555 0.0019728781 -0.00021597122 -0.00080283567 0.0069374413 -10.800555 0 440339 -10.800555 -10.800555 0.00012619252 0.00020048922 0.00021742447 -3.9336148e-05 -10.800555 0 Loop time of 3.49673 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 = -10.8003138346 -10.8005546507 -10.8005546507 Force two-norm initial, final = 0.0612204 9.1687e-07 Force max component initial, final = 0.0590128 5.72495e-07 Final line search alpha, max atom move = 1 5.72495e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0712 | 3.0712 | 3.0712 | 0.0 | 87.83 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 0.83 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 2.93 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.293 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 440339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440339 -10.797173 -10.797173 5.0703411 -3.1351907 1.371342 16.974872 -10.797173 0 440400 -10.797313 -10.797313 0.20183872 0.74506346 0.22014426 -0.35969157 -10.797313 0 440500 -10.797316 -10.797316 0.35208788 0.34196002 0.22600063 0.488303 -10.797316 0 440600 -10.797317 -10.797317 -0.023397608 -0.10522785 -0.010348933 0.045383958 -10.797317 0 440700 -10.797317 -10.797317 -0.00494992 -0.015879308 -0.012674023 0.013703572 -10.797317 0 440800 -10.797317 -10.797317 -0.0041505633 -0.0083009763 0.0042039455 -0.008354659 -10.797317 0 440900 -10.797317 -10.797317 0.02283197 0.012590118 0.027967728 0.027938065 -10.797317 0 441000 -10.797317 -10.797317 -0.0045976567 -0.002661087 -0.0077519721 -0.0033799111 -10.797317 0 441100 -10.797317 -10.797317 -0.0010920982 0.0020105613 -0.002401667 -0.0028851889 -10.797317 0 441200 -10.797317 -10.797317 0.00044675657 -3.7981197e-05 0.00055185876 0.00082639215 -10.797317 0 441282 -10.797317 -10.797317 0.00017475431 -6.4952168e-05 0.00019848778 0.00039072733 -10.797317 0 Loop time of 5.65903 on 1 procs for 943 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 = -10.7971730034 -10.7973168757 -10.7973168757 Force two-norm initial, final = 0.0465724 1.17816e-06 Force max component initial, final = 0.0446982 1.02885e-06 Final line search alpha, max atom move = 1 1.02885e-06 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8243 | 4.8243 | 4.8243 | 0.0 | 85.25 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 0.44 Comm | 0.22843 | 0.22843 | 0.22843 | 0.0 | 4.04 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.03 Other | | 0.5794 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441282 -10.794933 -10.794933 3.3240109 -2.5213787 0.86155155 11.63186 -10.794933 0 441300 -10.794996 -10.794996 0.2754464 0.23172332 0.72235426 -0.12773837 -10.794996 0 441400 -10.795002 -10.795002 0.0020078786 -0.36326419 0.20286934 0.16641848 -10.795002 0 441500 -10.795003 -10.795003 0.043359117 -0.090172562 0.10080584 0.11944407 -10.795003 0 441600 -10.795004 -10.795004 -0.13460426 -0.21081316 -0.020910883 -0.17208873 -10.795004 0 441700 -10.795004 -10.795004 -0.035729974 -0.020901972 -0.068572372 -0.017715578 -10.795004 0 441800 -10.795004 -10.795004 0.00010876616 0.004195062 0.00119009 -0.0050588535 -10.795004 0 441900 -10.795004 -10.795004 -3.7644339e-05 -3.7146412e-05 -0.00040866949 0.00033288288 -10.795004 0 441960 -10.795004 -10.795004 7.6444258e-06 2.1521771e-05 5.696831e-05 -5.5556804e-05 -10.795004 0 Loop time of 4.07444 on 1 procs for 678 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7949328766 -10.7950041833 -10.7950041833 Force two-norm initial, final = 0.0321301 2.18998e-07 Force max component initial, final = 0.0306364 1.50067e-07 Final line search alpha, max atom move = 1 1.50067e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3951 | 3.3951 | 3.3951 | 0.0 | 83.33 Neigh | 0.024597 | 0.024597 | 0.024597 | 0.0 | 0.60 Comm | 0.22364 | 0.22364 | 0.22364 | 0.0 | 5.49 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.03 Other | | 0.4296 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441960 -10.793601 -10.793601 1.8002842 -1.6184834 0.41150581 6.6078301 -10.793601 0 442000 -10.793625 -10.793625 0.031326681 0.043532661 -0.049414068 0.09986145 -10.793625 0 442100 -10.793626 -10.793626 0.017314867 0.024340824 -0.0091506971 0.036754475 -10.793626 0 442200 -10.793626 -10.793626 -0.013283 0.0025740362 -0.0020969926 -0.040326044 -10.793626 0 442300 -10.793626 -10.793626 -0.0034065067 -0.0013907142 0.00010318962 -0.0089319957 -10.793626 0 442400 -10.793626 -10.793626 1.0955209e-05 8.8847417e-05 -5.4030522e-05 -1.9512677e-06 -10.793626 0 442440 -10.793626 -10.793626 2.6099921e-05 3.8883884e-05 4.067639e-05 -1.2605103e-06 -10.793626 0 Loop time of 2.86034 on 1 procs for 480 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 = -10.7936005557 -10.7936256212 -10.7936256212 Force two-norm initial, final = 0.0183877 1.64002e-07 Force max component initial, final = 0.0174069 1.07162e-07 Final line search alpha, max atom move = 1 1.07162e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4928 | 2.4928 | 2.4928 | 0.0 | 87.15 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.79 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 3.42 Output | 0.020605 | 0.020605 | 0.020605 | 0.0 | 0.72 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.03 Other | | 0.2254 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 442440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442440 -10.793192 -10.793192 0.40328643 -0.6020238 0.067214759 1.7446683 -10.793192 0 442500 -10.793195 -10.793195 0.086258421 0.19014116 0.059335229 0.0092988788 -10.793195 0 442600 -10.793195 -10.793195 0.020091766 -0.043664641 0.048380248 0.055559691 -10.793195 0 442700 -10.793195 -10.793195 0.0096846322 0.057066546 -0.045807822 0.017795172 -10.793195 0 442800 -10.793195 -10.793195 -9.9060062e-05 -0.002000336 0.0018356148 -0.00013245908 -10.793195 0 442900 -10.793195 -10.793195 3.1428529e-05 1.2603708e-05 4.1677068e-05 4.0004812e-05 -10.793195 0 443000 -10.793195 -10.793195 4.2615636e-05 9.1619326e-05 8.3128799e-05 -4.6901216e-05 -10.793195 0 443100 -10.793195 -10.793195 2.8087524e-06 1.2142122e-05 -4.5475227e-06 8.3165758e-07 -10.793195 0 443163 -10.793195 -10.793195 -3.7259301e-08 2.8814494e-08 -4.7310365e-08 -9.3282032e-08 -10.793195 0 Loop time of 4.31478 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7931917002 -10.793194836 -10.793194836 Force two-norm initial, final = 0.00507613 6.81421e-10 Force max component initial, final = 0.00459638 2.45753e-10 Final line search alpha, max atom move = 0.5 1.22877e-10 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.899 | 3.899 | 3.899 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 2.75 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.03 Other | | 0.2953 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443163 -10.793715 -10.793715 -1.000163 0.25091731 -0.24233865 -3.0090676 -10.793715 0 443200 -10.793719 -10.793719 0.044332941 0.056594238 0.034652292 0.041752294 -10.793719 0 443300 -10.793719 -10.793719 -0.031621006 -0.017215225 -0.066821763 -0.010826031 -10.793719 0 443400 -10.793719 -10.793719 -0.0091423712 -0.019610922 -0.002413701 -0.0054024901 -10.793719 0 443500 -10.793719 -10.793719 0.0011212405 0.0026540357 0.00016949161 0.00054019423 -10.793719 0 443600 -10.793719 -10.793719 -5.8851863e-05 5.0014989e-06 -0.00018134849 -2.0860282e-07 -10.793719 0 443659 -10.793719 -10.793719 -2.4750628e-05 -5.8180787e-05 6.7868727e-06 -2.285797e-05 -10.793719 0 Loop time of 2.94638 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 = -10.7937145172 -10.7937191747 -10.7937191747 Force two-norm initial, final = 0.00813259 1.76359e-07 Force max component initial, final = 0.00792767 1.53275e-07 Final line search alpha, max atom move = 1 1.53275e-07 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5575 | 2.5575 | 2.5575 | 0.0 | 86.80 Neigh | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.04 Comm | 0.098529 | 0.098529 | 0.098529 | 0.0 | 3.34 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.03 Other | | 0.2882 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443659 -10.795154 -10.795154 -2.3127422 1.2207158 -0.57442278 -7.5845197 -10.795154 0 443700 -10.795181 -10.795181 0.55049591 -0.373049 1.177728 0.84680874 -10.795181 0 443800 -10.795182 -10.795182 0.11871608 -0.05056683 0.27694411 0.12977095 -10.795182 0 443900 -10.795182 -10.795182 0.03614085 0.024524806 0.077437889 0.0064598537 -10.795182 0 444000 -10.795182 -10.795182 0.032010952 0.077657555 0.011468502 0.0069067987 -10.795182 0 444100 -10.795182 -10.795182 -0.010477767 -0.0062135148 -0.014853225 -0.010366561 -10.795182 0 444158 -10.795182 -10.795182 -0.00035171674 0.00049662232 -0.00086455477 -0.00068721779 -10.795182 0 Loop time of 2.9739 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7951537463 -10.7951824992 -10.7951824992 Force two-norm initial, final = 0.0206827 3.52251e-06 Force max component initial, final = 0.0199812 2.27741e-06 Final line search alpha, max atom move = 1 2.27741e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4937 | 2.4937 | 2.4937 | 0.0 | 83.85 Neigh | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.07 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 4.70 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.021298 | 0.021298 | 0.021298 | 0.0 | 0.72 Other | | 0.317 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 444158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444158 -10.797494 -10.797494 -3.7163433 2.0186843 -1.0065699 -12.161144 -10.797494 0 444200 -10.797567 -10.797567 -0.40397444 -0.26259599 -0.64643489 -0.30289244 -10.797567 0 444300 -10.797569 -10.797569 0.023157535 0.060281582 0.0082336411 0.00095738306 -10.797569 0 444400 -10.79757 -10.79757 0.00022892573 0.0030785687 0.0014954185 -0.00388721 -10.79757 0 444500 -10.79757 -10.79757 7.1170646e-05 0.00065376327 -9.3907505e-05 -0.00034634383 -10.79757 0 444538 -10.79757 -10.79757 -3.7312695e-05 -6.8392845e-05 -4.1970843e-05 -1.574397e-06 -10.79757 0 Loop time of 2.26512 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7974941339 -10.7975695202 -10.7975695202 Force two-norm initial, final = 0.0332163 3.25683e-07 Force max component initial, final = 0.0320345 1.80119e-07 Final line search alpha, max atom move = 0.5 9.00596e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 85.43 Neigh | 0.0031533 | 0.0031533 | 0.0031533 | 0.0 | 0.14 Comm | 0.070276 | 0.070276 | 0.070276 | 0.0 | 3.10 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.03 Other | | 0.2556 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 444538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444538 -10.800731 -10.800731 -5.1368954 2.666002 -1.4480846 -16.628604 -10.800731 0 444600 -10.800873 -10.800873 1.6495413 0.71075739 3.2912148 0.94665158 -10.800873 0 444700 -10.800875 -10.800875 0.070160378 0.038076972 0.099803617 0.072600544 -10.800875 0 444800 -10.800875 -10.800875 0.00033573725 0.0053983395 -0.0043036573 -8.7470427e-05 -10.800875 0 444896 -10.800875 -10.800875 4.9467223e-07 2.6482957e-05 -2.8833404e-05 3.8344643e-06 -10.800875 0 Loop time of 2.19152 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8007314638 -10.8008745825 -10.8008745825 Force two-norm initial, final = 0.0453977 2.5292e-07 Force max component initial, final = 0.0437944 7.59214e-08 Final line search alpha, max atom move = 0.5 3.79607e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 81.66 Neigh | 0.028773 | 0.028773 | 0.028773 | 0.0 | 1.31 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 4.86 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.03 Other | | 0.2657 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 444896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444896 -10.804877 -10.804877 -6.4017406 3.3167677 -1.7789776 -20.743012 -10.804877 0 444900 -10.804984 -10.804984 -7.9733465 -10.45259 13.124142 -26.591592 -10.804984 0 445000 -10.805098 -10.805098 -0.087562476 -0.31535222 0.13863833 -0.085973532 -10.805098 0 445100 -10.805102 -10.805102 0.064034619 -0.24800948 0.31492147 0.12519187 -10.805102 0 445200 -10.805104 -10.805104 -0.094180762 -0.12222428 -0.061836149 -0.098481853 -10.805104 0 445300 -10.805104 -10.805104 0.018435722 0.0099556179 0.057036848 -0.0116853 -10.805104 0 445400 -10.805104 -10.805104 -0.0068658785 0.032003697 -0.033309315 -0.019292017 -10.805104 0 445500 -10.805105 -10.805105 -0.0011122825 0.002338598 -0.0084501224 0.0027746768 -10.805105 0 445600 -10.805105 -10.805105 -0.00075651285 -0.0078118673 -0.0056732973 0.011215626 -10.805105 0 445619 -10.805105 -10.805105 0.00065649293 0.0014163023 -1.1028389e-05 0.00056420494 -10.805105 0 Loop time of 4.36067 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8048774511 -10.8051045076 -10.8051045076 Force two-norm initial, final = 0.0566278 4.53361e-06 Force max component initial, final = 0.0546165 3.72772e-06 Final line search alpha, max atom move = 1 3.72772e-06 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7204 | 3.7204 | 3.7204 | 0.0 | 85.32 Neigh | 0.048443 | 0.048443 | 0.048443 | 0.0 | 1.11 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 3.30 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.50 Other | | 0.426 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 445619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445619 -10.809923 -10.809923 -7.6208632 3.7323958 -2.1168281 -24.478157 -10.809923 0 445700 -10.81024 -10.81024 1.0354166 2.18864 2.2022364 -1.2846267 -10.81024 0 445800 -10.810244 -10.810244 0.01386033 0.028921044 -0.012684868 0.025344814 -10.810244 0 445900 -10.810244 -10.810244 0.022870567 -0.035050304 0.059996121 0.043665884 -10.810244 0 446000 -10.810244 -10.810244 0.0041830627 0.0069790302 0.0005827318 0.0049874262 -10.810244 0 446032 -10.810244 -10.810244 0.00081970513 0.00013561143 0.00086268966 0.0014608143 -10.810244 0 Loop time of 2.54699 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 = -10.8099228373 -10.8102439543 -10.8102439543 Force two-norm initial, final = 0.0667589 4.50329e-06 Force max component initial, final = 0.0644308 3.84521e-06 Final line search alpha, max atom move = 1 3.84521e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.174 | 2.174 | 2.174 | 0.0 | 85.36 Neigh | 0.048527 | 0.048527 | 0.048527 | 0.0 | 1.91 Comm | 0.068132 | 0.068132 | 0.068132 | 0.0 | 2.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.2554 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 446032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446032 -10.815781 -10.815781 -8.5827951 3.9094444 -2.3024019 -27.355428 -10.815781 0 446100 -10.816183 -10.816183 -0.3931234 1.2564248 -1.9858212 -0.44997381 -10.816183 0 446200 -10.816187 -10.816187 0.0079571011 -2.3869065e-05 0.10207086 -0.078175689 -10.816187 0 446300 -10.816188 -10.816188 -0.031032756 -0.17946879 0.084955856 0.0014146691 -10.816188 0 446400 -10.816188 -10.816188 0.024700401 0.027970245 0.027449935 0.018681022 -10.816188 0 446500 -10.816188 -10.816188 0.0059859466 -0.021745101 -0.004598752 0.044301693 -10.816188 0 446600 -10.816188 -10.816188 -0.0042946394 -0.00059026355 -0.011199718 -0.0010939364 -10.816188 0 446700 -10.816188 -10.816188 -0.00059818585 -0.00054188328 -0.00067826515 -0.00057440913 -10.816188 0 446793 -10.816188 -10.816188 2.9804772e-05 -3.6321178e-05 9.7640746e-05 2.8094748e-05 -10.816188 0 Loop time of 4.62288 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8157810001 -10.8161883482 -10.8161883482 Force two-norm initial, final = 0.0745069 2.88412e-07 Force max component initial, final = 0.0719776 2.56826e-07 Final line search alpha, max atom move = 1 2.56826e-07 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8714 | 3.8714 | 3.8714 | 0.0 | 83.75 Neigh | 0.063724 | 0.063724 | 0.063724 | 0.0 | 1.38 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 3.23 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.03 Other | | 0.5367 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 446793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446793 -10.822215 -10.822215 -9.1006083 3.8360061 -2.2931649 -28.844666 -10.822215 0 446800 -10.822525 -10.822525 -0.8130854 -1.3682315 -2.1856678 1.1146431 -10.822525 0 446900 -10.822676 -10.822676 0.54689114 -0.081526029 1.6805787 0.041620781 -10.822676 0 447000 -10.822676 -10.822676 0.055836143 0.13271502 -0.051469929 0.086263339 -10.822676 0 447100 -10.822677 -10.822677 0.0036017353 -0.0077243058 0.0021386761 0.016390835 -10.822677 0 447200 -10.822677 -10.822677 0.0024294686 0.003374544 0.005980435 -0.0020665732 -10.822677 0 447300 -10.822677 -10.822677 7.8361259e-05 -0.00035199654 0.0011798212 -0.00059274089 -10.822677 0 447400 -10.822677 -10.822677 4.4921938e-07 -3.5886022e-06 4.4486332e-06 4.8762715e-07 -10.822677 0 447498 -10.822677 -10.822677 -2.0285659e-08 -3.9486e-08 8.8454215e-08 -1.0982519e-07 -10.822677 0 Loop time of 4.29234 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8222151462 -10.8226765365 -10.8226765365 Force two-norm initial, final = 0.0784647 4.88919e-10 Force max component initial, final = 0.0758653 2.88871e-10 Final line search alpha, max atom move = 0.5 1.44435e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6098 | 3.6098 | 3.6098 | 0.0 | 84.10 Neigh | 0.031145 | 0.031145 | 0.031145 | 0.0 | 0.73 Comm | 0.20877 | 0.20877 | 0.20877 | 0.0 | 4.86 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.03 Other | | 0.441 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 447498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447498 -10.828809 -10.828809 -8.9143926 3.8244609 -2.0859393 -28.481699 -10.828809 0 447500 -10.828831 -10.828831 -2.8620471 -4.1460753 -4.0272027 -0.41286338 -10.828831 0 447600 -10.829264 -10.829264 0.0051205954 0.035218841 -0.032182127 0.012325072 -10.829264 0 447700 -10.829266 -10.829266 0.0051044405 0.025484001 0.0055046866 -0.015675366 -10.829266 0 447800 -10.829266 -10.829266 0.014649941 0.0043624799 0.033130705 0.0064566386 -10.829266 0 447900 -10.829266 -10.829266 0.004373389 0.012941284 -0.0045569772 0.0047358599 -10.829266 0 448000 -10.829266 -10.829266 4.852975e-05 0.00065507803 -0.00058734264 7.7853853e-05 -10.829266 0 448100 -10.829266 -10.829266 1.8497586e-08 7.0499845e-06 -8.6206918e-06 1.6262e-06 -10.829266 0 448139 -10.829266 -10.829266 -5.3775038e-05 -9.702426e-06 -9.1751357e-05 -5.9871331e-05 -10.829266 0 Loop time of 3.96105 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 = -10.8288087373 -10.8292663336 -10.8292663336 Force two-norm initial, final = 0.0774864 2.89615e-07 Force max component initial, final = 0.0748797 2.41143e-07 Final line search alpha, max atom move = 1 2.41143e-07 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2763 | 3.2763 | 3.2763 | 0.0 | 82.71 Neigh | 0.098756 | 0.098756 | 0.098756 | 0.0 | 2.49 Comm | 0.16641 | 0.16641 | 0.16641 | 0.0 | 4.20 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.03 Other | | 0.4181 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 448139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448139 -10.834951 -10.834951 -7.9842391 3.4669985 -1.6746549 -25.745061 -10.834951 0 448200 -10.8353 -10.8353 -0.35713323 -1.3141334 -0.18664196 0.42937568 -10.8353 0 448300 -10.835324 -10.835324 0.33555845 1.176495 -0.14344371 -0.026375903 -10.835324 0 448400 -10.835329 -10.835329 0.032947295 0.084536303 -0.25701284 0.27131842 -10.835329 0 448500 -10.83533 -10.83533 0.0045726513 0.2196146 0.06188902 -0.26778566 -10.83533 0 448600 -10.83533 -10.83533 0.063003054 0.07371672 0.022849655 0.092442788 -10.83533 0 448700 -10.83533 -10.83533 0.00095113717 -0.00032849217 -0.0013725296 0.0045544333 -10.83533 0 448800 -10.83533 -10.83533 -0.002566719 -0.0027187607 -0.0031956228 -0.0017857736 -10.83533 0 448896 -10.83533 -10.83533 0.00058551606 0.00019578641 0.00030384473 0.0012569171 -10.83533 0 Loop time of 4.64706 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8349511418 -10.8353302161 -10.8353302161 Force two-norm initial, final = 0.0700367 3.46483e-06 Force max component initial, final = 0.0676586 3.30351e-06 Final line search alpha, max atom move = 1 3.30351e-06 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8458 | 3.8458 | 3.8458 | 0.0 | 82.76 Neigh | 0.053517 | 0.053517 | 0.053517 | 0.0 | 1.15 Comm | 0.17901 | 0.17901 | 0.17901 | 0.0 | 3.85 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.03 Other | | 0.567 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 448896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448896 -10.83986 -10.83986 -6.22324 2.5421061 -1.0523768 -20.159449 -10.83986 0 448900 -10.839989 -10.839989 -6.5609112 -9.4273626 12.777728 -23.033099 -10.839989 0 449000 -10.840095 -10.840095 -0.17779978 -1.0366803 0.22441886 0.27886208 -10.840095 0 449100 -10.840096 -10.840096 0.098474758 0.11589584 0.10946515 0.070063292 -10.840096 0 449200 -10.840096 -10.840096 -0.0035008291 -0.003085985 0.00093700726 -0.0083535096 -10.840096 0 449242 -10.840096 -10.840096 -9.1020607e-05 0.00020383439 3.5302646e-06 -0.00048042648 -10.840096 0 Loop time of 2.21485 on 1 procs for 346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8398602597 -10.8400955431 -10.8400955431 Force two-norm initial, final = 0.0547748 1.90597e-06 Force max component initial, final = 0.0529617 1.26226e-06 Final line search alpha, max atom move = 1 1.26226e-06 Iterations, force evaluations = 346 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8146 | 1.8146 | 1.8146 | 0.0 | 81.93 Neigh | 0.13569 | 0.13569 | 0.13569 | 0.0 | 6.13 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 5.05 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.037405 | 0.037405 | 0.037405 | 0.0 | 1.69 Other | | 0.1152 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449242 -10.842724 -10.842724 -3.65021 1.0010863 -0.28831853 -11.663398 -10.842724 0 449300 -10.842798 -10.842798 -0.981747 -0.72450372 -0.34769268 -1.8730446 -10.842798 0 449400 -10.842804 -10.842804 0.37378261 0.84224172 0.24205307 0.037053043 -10.842804 0 449500 -10.842806 -10.842806 0.10540921 0.23369762 -0.026796925 0.10932692 -10.842806 0 449600 -10.842806 -10.842806 -0.00022950396 -0.0054604265 0.0015780196 0.0031938951 -10.842806 0 449700 -10.842806 -10.842806 0.058321695 0.047385906 0.11793921 0.009639972 -10.842806 0 449800 -10.842806 -10.842806 -0.0050879464 -0.0055895741 -0.0011286214 -0.0085456438 -10.842806 0 449900 -10.842806 -10.842806 0.00025851301 0.00060259075 -0.0001204846 0.00029343289 -10.842806 0 449948 -10.842806 -10.842806 -4.5758476e-07 -1.626255e-06 3.9672808e-07 -1.4322737e-07 -10.842806 0 Loop time of 4.29319 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.842723782 -10.8428059046 -10.8428059046 Force two-norm initial, final = 0.0315813 1.10539e-07 Force max component initial, final = 0.0306337 2.50201e-08 Final line search alpha, max atom move = 0.5 1.251e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.753 | 3.753 | 3.753 | 0.0 | 87.42 Neigh | 0.045107 | 0.045107 | 0.045107 | 0.0 | 1.05 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 2.77 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.03 Other | | 0.3745 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 449948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449948 -10.842973 -10.842973 -0.42616329 -0.91545817 0.5943453 -0.957377 -10.842973 0 450000 -10.842979 -10.842979 -0.026254011 -0.048931529 0.054477116 -0.084307621 -10.842979 0 450100 -10.842979 -10.842979 -0.0022107923 0.010397622 -0.0097108358 -0.0073191626 -10.842979 0 450200 -10.842979 -10.842979 -0.0016983358 -0.0079684271 0.0044308117 -0.0015573919 -10.842979 0 450300 -10.842979 -10.842979 -0.00010314063 -7.1811315e-05 -3.052184e-05 -0.00020708875 -10.842979 0 450359 -10.842979 -10.842979 -0.00035748292 0.00012313924 -0.00033876067 -0.00085682735 -10.842979 0 Loop time of 2.48122 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8429728165 -10.8429791538 -10.8429791538 Force two-norm initial, final = 0.00431575 2.53792e-06 Force max component initial, final = 0.00251418 2.25012e-06 Final line search alpha, max atom move = 1 2.25012e-06 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1281 | 2.1281 | 2.1281 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075537 | 0.075537 | 0.075537 | 0.0 | 3.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.2767 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450359 -10.840563 -10.840563 3.0659674 -2.7107153 1.6687544 10.239863 -10.840563 0 450400 -10.840617 -10.840617 0.50721317 0.67373504 1.1534926 -0.30558807 -10.840617 0 450500 -10.840621 -10.840621 -0.044775026 0.096499907 -0.22867333 -0.0021516589 -10.840621 0 450600 -10.840622 -10.840622 0.021372029 0.051298926 0.19579578 -0.18297862 -10.840622 0 450700 -10.840623 -10.840623 -0.0026218888 -0.021388818 -0.024052573 0.037575725 -10.840623 0 450800 -10.840623 -10.840623 0.00042675595 -0.00033373524 0.001552089 6.1914124e-05 -10.840623 0 450900 -10.840623 -10.840623 -0.00012476381 0.0012105922 -0.0008447765 -0.00074010717 -10.840623 0 451000 -10.840623 -10.840623 -0.00013619659 -0.00033083753 -0.00035017963 0.00027242738 -10.840623 0 451034 -10.840623 -10.840623 -1.4241574e-05 -0.00010122635 -0.00014428487 0.0002027865 -10.840623 0 Loop time of 4.10603 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 = -10.8405629668 -10.8406225788 -10.8406225788 Force two-norm initial, final = 0.0288453 7.19412e-07 Force max component initial, final = 0.0268906 5.32505e-07 Final line search alpha, max atom move = 1 5.32505e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.474 | 3.474 | 3.474 | 0.0 | 84.61 Neigh | 0.019594 | 0.019594 | 0.019594 | 0.0 | 0.48 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 3.37 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.03 Other | | 0.4723 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 451034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451034 -10.836027 -10.836027 6.1154609 -4.125064 2.6494625 19.821984 -10.836027 0 451100 -10.836229 -10.836229 -0.10464909 -0.062744243 -0.27012192 0.018918896 -10.836229 0 451200 -10.836231 -10.836231 0.19366925 0.25314581 0.22937332 0.098488612 -10.836231 0 451300 -10.836231 -10.836231 0.0079866367 0.032600045 0.022036753 -0.030676888 -10.836231 0 451400 -10.836231 -10.836231 0.0068301841 0.0098395852 -0.00083778954 0.011488757 -10.836231 0 451500 -10.836231 -10.836231 0.011578893 -0.0039088816 0.013450122 0.025195437 -10.836231 0 451600 -10.836231 -10.836231 7.6387035e-05 0.00010709948 0.00021982408 -9.7762452e-05 -10.836231 0 451637 -10.836231 -10.836231 -2.4123454e-05 -2.1904609e-05 -2.5085962e-06 -4.7957155e-05 -10.836231 0 Loop time of 3.70631 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8360268866 -10.8362309417 -10.8362309417 Force two-norm initial, final = 0.0548986 1.85702e-07 Force max component initial, final = 0.0520599 1.25944e-07 Final line search alpha, max atom move = 1 1.25944e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1075 | 3.1075 | 3.1075 | 0.0 | 83.84 Neigh | 0.048456 | 0.048456 | 0.048456 | 0.0 | 1.31 Comm | 0.09556 | 0.09556 | 0.09556 | 0.0 | 2.58 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.4534 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451637 -10.830222 -10.830222 8.2625939 -4.9404875 3.3085169 26.419752 -10.830222 0 451700 -10.830568 -10.830568 -0.073005087 -0.11483101 -0.0043921171 -0.099792135 -10.830568 0 451800 -10.83057 -10.83057 -0.063587482 -0.0061872908 0.16597702 -0.35055218 -10.83057 0 451900 -10.830571 -10.830571 0.00068827876 0.017244592 -0.01689468 0.0017149235 -10.830571 0 452000 -10.830571 -10.830571 0.053734021 0.060037661 0.04537004 0.055794361 -10.830571 0 452100 -10.830571 -10.830571 -0.0053191055 -0.0084499926 -0.013619112 0.0061117884 -10.830571 0 452200 -10.830571 -10.830571 -6.0534863e-05 9.6460629e-05 -5.4252598e-06 -0.00027263996 -10.830571 0 452205 -10.830571 -10.830571 9.2220948e-06 -0.00011266731 -0.0001150297 0.0002553633 -10.830571 0 Loop time of 3.4607 on 1 procs for 568 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 = -10.8302215457 -10.8305707967 -10.8305707967 Force two-norm initial, final = 0.0728021 7.94026e-07 Force max component initial, final = 0.0694041 6.7078e-07 Final line search alpha, max atom move = 1 6.7078e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8739 | 2.8739 | 2.8739 | 0.0 | 83.04 Neigh | 0.024759 | 0.024759 | 0.024759 | 0.0 | 0.72 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 3.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.62 Other | | 0.4059 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452205 -10.823986 -10.823986 9.3006519 -5.2037988 3.560463 29.545291 -10.823986 0 452300 -10.824409 -10.824409 0.45961893 0.72079499 0.3784965 0.27956528 -10.824409 0 452400 -10.824412 -10.824412 0.046389722 -0.040241498 0.023541104 0.15586956 -10.824412 0 452500 -10.824413 -10.824413 -0.1020311 0.075926048 -0.2946766 -0.087342729 -10.824413 0 452600 -10.824413 -10.824413 -0.12877531 -0.074696895 -0.21397172 -0.097657324 -10.824413 0 452700 -10.824413 -10.824413 0.016169581 0.0044391915 0.014566711 0.029502841 -10.824413 0 452800 -10.824413 -10.824413 -0.00041669462 0.0045128083 0.00054174462 -0.0063046368 -10.824413 0 452900 -10.824413 -10.824413 -0.0031721436 -0.0067705172 -0.0032107239 0.00046481027 -10.824413 0 452982 -10.824413 -10.824413 6.1306566e-05 -0.00014160621 0.00032299679 2.5291119e-06 -10.824413 0 Loop time of 4.76311 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8239857068 -10.8244133365 -10.8244133365 Force two-norm initial, final = 0.0812139 1.07904e-06 Force max component initial, final = 0.0776396 8.49014e-07 Final line search alpha, max atom move = 1 8.49014e-07 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0352 | 4.0352 | 4.0352 | 0.0 | 84.72 Neigh | 0.12717 | 0.12717 | 0.12717 | 0.0 | 2.67 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 3.32 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.03 Other | | 0.4406 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 452982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452982 -10.817951 -10.817951 9.3259716 -5.2509924 3.4803435 29.748564 -10.817951 0 453000 -10.818323 -10.818323 5.7900178 8.7938984 0.21434927 8.3618058 -10.818323 0 453100 -10.818378 -10.818378 0.12351788 0.18203507 0.11805777 0.070460794 -10.818378 0 453200 -10.818379 -10.818379 0.0015615993 -0.030110734 0.027369089 0.0074264427 -10.818379 0 453300 -10.818379 -10.818379 0.00026659526 -0.00075000052 0.00090347711 0.00064630917 -10.818379 0 453400 -10.818379 -10.818379 0.00018461893 -0.00017539852 0.00042531936 0.00030393596 -10.818379 0 453500 -10.818379 -10.818379 0.0001133333 0.00035123188 -2.8483446e-05 1.7251454e-05 -10.818379 0 453573 -10.818379 -10.818379 -5.5748358e-06 -5.3766747e-07 -9.536725e-06 -6.6501149e-06 -10.818379 0 Loop time of 3.62424 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8179510109 -10.8183787373 -10.8183787373 Force two-norm initial, final = 0.0817253 3.07184e-08 Force max component initial, final = 0.0782027 2.50777e-08 Final line search alpha, max atom move = 1 2.50777e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0229 | 3.0229 | 3.0229 | 0.0 | 83.41 Neigh | 0.12934 | 0.12934 | 0.12934 | 0.0 | 3.57 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 3.41 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.03 Other | | 0.3472 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 453573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453573 -10.812536 -10.812536 8.6498854 -4.9924953 3.1472337 27.794918 -10.812536 0 453600 -10.812873 -10.812873 5.5212038 2.0110424 6.7659184 7.7866506 -10.812873 0 453700 -10.812906 -10.812906 -0.10914181 -0.034114595 -0.19328695 -0.10002389 -10.812906 0 453800 -10.812906 -10.812906 -0.023063241 0.015337557 -0.068151149 -0.01637613 -10.812906 0 453900 -10.812906 -10.812906 -0.016793759 -0.018572273 -0.0085788295 -0.023230176 -10.812906 0 454000 -10.812906 -10.812906 -0.00075215289 -0.0051521015 0.0024347956 0.00046084728 -10.812906 0 454021 -10.812906 -10.812906 -8.6721222e-05 -5.0296758e-05 -0.00056219379 0.00035232688 -10.812906 0 Loop time of 2.73696 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 = -10.8125355972 -10.8129060445 -10.8129060445 Force two-norm initial, final = 0.0763406 2.31595e-06 Force max component initial, final = 0.0730953 1.47892e-06 Final line search alpha, max atom move = 1 1.47892e-06 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3937 | 2.3937 | 2.3937 | 0.0 | 87.46 Neigh | 0.03004 | 0.03004 | 0.03004 | 0.0 | 1.10 Comm | 0.08972 | 0.08972 | 0.08972 | 0.0 | 3.28 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.03 Other | | 0.2224 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 454021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454021 -10.807965 -10.807965 7.4492289 -4.4126101 2.6015271 24.15877 -10.807965 0 454100 -10.808244 -10.808244 -0.05938236 -0.092649922 -0.055335664 -0.030161493 -10.808244 0 454200 -10.808246 -10.808246 -0.064231853 -0.039816196 -0.1037452 -0.049134162 -10.808246 0 454300 -10.808246 -10.808246 0.00077326489 0.0076119112 0.00072613923 -0.0060182558 -10.808246 0 454400 -10.808246 -10.808246 -0.0015080886 -0.0017130823 -0.00087842863 -0.0019327548 -10.808246 0 454500 -10.808246 -10.808246 -0.0012610298 -0.0011123161 -0.0017291968 -0.00094157667 -10.808246 0 454533 -10.808246 -10.808246 0.00016591503 0.00022799784 0.00019093121 7.8816039e-05 -10.808246 0 Loop time of 3.11588 on 1 procs for 512 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 = -10.8079647727 -10.8082462414 -10.8082462414 Force two-norm initial, final = 0.0663482 8.11194e-07 Force max component initial, final = 0.0635568 6.00064e-07 Final line search alpha, max atom move = 1 6.00064e-07 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5856 | 2.5856 | 2.5856 | 0.0 | 82.98 Neigh | 0.04942 | 0.04942 | 0.04942 | 0.0 | 1.59 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 4.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.3391 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 454533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454533 -10.80432 -10.80432 5.953054 -3.6162642 2.0835719 19.391854 -10.80432 0 454600 -10.804502 -10.804502 0.15262699 0.39367101 -0.17134373 0.2355537 -10.804502 0 454700 -10.804506 -10.804506 0.19304175 0.10439106 0.32964238 0.14509183 -10.804506 0 454800 -10.804506 -10.804506 0.00093353808 -0.099195047 0.084557441 0.01743822 -10.804506 0 454900 -10.804507 -10.804507 -0.030055655 -0.046492604 -0.021759124 -0.021915236 -10.804507 0 455000 -10.804507 -10.804507 0.018143242 0.0098103136 0.020462745 0.024156668 -10.804507 0 455100 -10.804507 -10.804507 -0.00072340925 -0.00150301 -0.0017324215 0.0010652038 -10.804507 0 455200 -10.804507 -10.804507 -0.00014764221 -0.00038957212 -4.6918595e-05 -6.4359014e-06 -10.804507 0 455300 -10.804507 -10.804507 3.1364925e-05 9.815756e-05 0.0001095943 -0.00011365708 -10.804507 0 455400 -10.804507 -10.804507 7.0476535e-06 3.4646006e-05 3.2072605e-05 -4.5575652e-05 -10.804507 0 455500 -10.804507 -10.804507 -1.4152521e-05 1.1768065e-05 5.3474207e-06 -5.9573048e-05 -10.804507 0 455509 -10.804507 -10.804507 -8.9335572e-06 -1.8962312e-05 -2.0376002e-05 1.2537642e-05 -10.804507 0 Loop time of 5.8359 on 1 procs for 976 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 = -10.8043204111 -10.8045066027 -10.8045066027 Force two-norm initial, final = 0.0533231 8.22407e-08 Force max component initial, final = 0.0510331 5.36356e-08 Final line search alpha, max atom move = 1 5.36356e-08 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1088 | 5.1088 | 5.1088 | 0.0 | 87.54 Neigh | 0.026849 | 0.026849 | 0.026849 | 0.0 | 0.46 Comm | 0.17243 | 0.17243 | 0.17243 | 0.0 | 2.95 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.022307 | 0.022307 | 0.022307 | 0.0 | 0.38 Other | | 0.5052 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 455509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455509 -10.801608 -10.801608 4.1293719 -3.1524152 1.4919954 14.048535 -10.801608 0 455600 -10.80171 -10.80171 -0.24315537 -0.13386344 -0.32282729 -0.27277537 -10.80171 0 455700 -10.80171 -10.80171 -0.10519756 -0.10146973 -0.019008655 -0.1951143 -10.80171 0 455800 -10.80171 -10.80171 0.0068355026 0.011432294 0.0070558905 0.0020183237 -10.80171 0 455900 -10.80171 -10.80171 -0.00064592273 -0.0027039917 -0.0018413013 0.0026075248 -10.80171 0 456000 -10.80171 -10.80171 0.0002471008 3.9330309e-05 5.540769e-05 0.0006465644 -10.80171 0 456011 -10.80171 -10.80171 -2.5238058e-06 -5.0661773e-05 -7.2004084e-05 0.00011509444 -10.80171 0 Loop time of 3.00815 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 = -10.8016077053 -10.8017104245 -10.8017104245 Force two-norm initial, final = 0.0389519 4.28636e-07 Force max component initial, final = 0.0369814 3.02971e-07 Final line search alpha, max atom move = 1 3.02971e-07 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5884 | 2.5884 | 2.5884 | 0.0 | 86.04 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.76 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 3.57 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.03 Other | | 0.2884 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 456011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456011 -10.799814 -10.799814 2.5052237 -2.371656 0.94593032 8.9413967 -10.799814 0 456100 -10.799858 -10.799858 0.033291627 -0.14427319 0.088942968 0.1552051 -10.799858 0 456200 -10.799858 -10.799858 -0.083058878 -0.050416062 -0.16930213 -0.029458438 -10.799858 0 456300 -10.799858 -10.799858 7.048314e-05 0.0035217581 0.0003286041 -0.0036389128 -10.799858 0 456400 -10.799858 -10.799858 0.0024867301 0.0056941533 -0.00046030077 0.0022263376 -10.799858 0 456449 -10.799858 -10.799858 -0.00070249432 -0.0021031216 -9.3956569e-05 8.9595254e-05 -10.799858 0 Loop time of 2.64332 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 = -10.7998137101 -10.799858095 -10.799858095 Force two-norm initial, final = 0.0250558 5.56201e-06 Force max component initial, final = 0.023542 5.53824e-06 Final line search alpha, max atom move = 1 5.53824e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4228 | 2.4228 | 2.4228 | 0.0 | 91.66 Neigh | 0.0031953 | 0.0031953 | 0.0031953 | 0.0 | 0.12 Comm | 0.015328 | 0.015328 | 0.015328 | 0.0 | 0.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.03 Other | | 0.201 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 456449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456449 -10.798947 -10.798947 1.1306313 -1.1989799 0.41942827 4.1714455 -10.798947 0 456500 -10.798957 -10.798957 0.063563334 -0.23152979 0.07966616 0.34255363 -10.798957 0 456600 -10.798958 -10.798958 -0.13079385 -0.062830817 -0.17707147 -0.15247926 -10.798958 0 456700 -10.798958 -10.798958 0.015610533 0.039981535 0.008666491 -0.0018164262 -10.798958 0 456800 -10.798958 -10.798958 -0.0023577037 0.0055072202 -0.0054432863 -0.0071370451 -10.798958 0 456900 -10.798958 -10.798958 -0.0014323779 -0.0088695615 -0.00097369737 0.0055461251 -10.798958 0 457000 -10.798958 -10.798958 0.00012183821 0.00016981687 -1.8664061e-05 0.00021436182 -10.798958 0 457100 -10.798958 -10.798958 -1.5145084e-05 -2.8408432e-05 1.4628288e-05 -3.1655107e-05 -10.798958 0 457160 -10.798958 -10.798958 1.7546144e-08 1.2426836e-06 -1.6563278e-06 4.6628265e-07 -10.798958 0 Loop time of 4.20647 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7989467204 -10.798957879 -10.798957879 Force two-norm initial, final = 0.011794 8.57493e-09 Force max component initial, final = 0.0109845 4.36174e-09 Final line search alpha, max atom move = 0.5 2.18087e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6529 | 3.6529 | 3.6529 | 0.0 | 86.84 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Comm | 0.2205 | 0.2205 | 0.2205 | 0.0 | 5.24 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.3303 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 457160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457160 -10.799021 -10.799021 -0.25203608 -0.12380665 -0.091670424 -0.54063117 -10.799021 0 457200 -10.799022 -10.799022 -0.019312656 -0.03929128 -0.019192672 0.00054598424 -10.799022 0 457300 -10.799022 -10.799022 -0.021281086 -0.054130152 -0.017803923 0.0080908169 -10.799022 0 457400 -10.799022 -10.799022 0.010054966 -0.011163822 0.010807701 0.030521018 -10.799022 0 457480 -10.799022 -10.799022 -0.00018555033 -0.0002302682 -0.00024108678 -8.5296006e-05 -10.799022 0 Loop time of 1.88747 on 1 procs for 320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7990209218 -10.7990218637 -10.7990218637 Force two-norm initial, final = 0.00165819 9.83536e-07 Force max component initial, final = 0.0014237 6.34875e-07 Final line search alpha, max atom move = 1 6.34875e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5117 | 1.5117 | 1.5117 | 0.0 | 80.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072104 | 0.072104 | 0.072104 | 0.0 | 3.82 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.3029 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 457480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457480 -10.800033 -10.800033 -1.6891977 0.86623425 -0.62972214 -5.3041051 -10.800033 0 457500 -10.800046 -10.800046 -1.3088968 -0.7884311 -2.159182 -0.97907733 -10.800046 0 457600 -10.800048 -10.800048 -0.00066376419 0.054728696 -0.055987347 -0.00073264225 -10.800048 0 457700 -10.800048 -10.800048 0.0016643963 0.037277141 0.0083835048 -0.040667457 -10.800048 0 457800 -10.800048 -10.800048 0.021098057 -0.0075523725 0.081929554 -0.011083011 -10.800048 0 457900 -10.800048 -10.800048 -0.01383465 -0.0097426923 -0.026523151 -0.0052381069 -10.800048 0 457995 -10.800048 -10.800048 -7.6595998e-05 0.00032109857 -0.00017711715 -0.00037376941 -10.800048 0 Loop time of 3.06359 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 = -10.8000333757 -10.8000476054 -10.8000476054 Force two-norm initial, final = 0.014523 1.54269e-06 Force max component initial, final = 0.0139678 9.8428e-07 Final line search alpha, max atom move = 1 9.8428e-07 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7689 | 2.7689 | 2.7689 | 0.0 | 90.38 Neigh | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.07 Comm | 0.13989 | 0.13989 | 0.13989 | 0.0 | 4.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.1516 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 457995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457995 -10.801972 -10.801972 -3.0998742 1.8953637 -1.1835971 -10.011389 -10.801972 0 458000 -10.802004 -10.802004 2.6349631 2.5544058 7.9411651 -2.5906815 -10.802004 0 458100 -10.802022 -10.802022 -0.11510801 -0.07924576 -0.16797502 -0.098103253 -10.802022 0 458200 -10.802023 -10.802023 -0.042247681 0.093099446 -0.11454298 -0.10529951 -10.802023 0 458300 -10.802023 -10.802023 -0.030386364 -0.03648076 -0.022859893 -0.031818439 -10.802023 0 458400 -10.802023 -10.802023 -0.023315138 -0.033807644 0.0067084146 -0.042846183 -10.802023 0 458500 -10.802023 -10.802023 -0.0044993196 -0.012578723 -0.0028952766 0.0019760408 -10.802023 0 458600 -10.802023 -10.802023 -0.00030733801 -0.0003007408 -0.00035002839 -0.00027124483 -10.802023 0 458700 -10.802023 -10.802023 -2.7352823e-07 -1.2544179e-06 1.317572e-06 -8.8373884e-07 -10.802023 0 458711 -10.802023 -10.802023 7.3759579e-05 4.458202e-05 3.632777e-05 0.00014036895 -10.802023 0 Loop time of 4.28958 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8019724388 -10.8020228677 -10.8020228677 Force two-norm initial, final = 0.0275274 5.05408e-07 Force max component initial, final = 0.0263617 3.69618e-07 Final line search alpha, max atom move = 0.5 1.84809e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6095 | 3.6095 | 3.6095 | 0.0 | 84.14 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 0.57 Comm | 0.14313 | 0.14313 | 0.14313 | 0.0 | 3.34 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.03 Other | | 0.5108 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 458711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458711 -10.804834 -10.804834 -4.5028034 2.6633515 -1.6821142 -14.489648 -10.804834 0 458800 -10.80494 -10.80494 0.0087649976 0.57723521 -0.032508975 -0.51843124 -10.80494 0 458900 -10.804941 -10.804941 -0.013372592 0.077937071 -0.00072876137 -0.11732609 -10.804941 0 459000 -10.804941 -10.804941 -0.0071734014 0.026726391 -0.0014742993 -0.046772296 -10.804941 0 459100 -10.804941 -10.804941 0.00015742961 -1.4730041e-05 -0.00015037063 0.00063738951 -10.804941 0 459200 -10.804941 -10.804941 4.7415061e-05 0.00010852544 0.00010626569 -7.2545939e-05 -10.804941 0 459246 -10.804941 -10.804941 1.4379006e-06 -4.7188056e-05 -2.3504718e-05 7.5006476e-05 -10.804941 0 Loop time of 3.21 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8048337955 -10.8049413801 -10.8049413801 Force two-norm initial, final = 0.0398057 2.57063e-07 Force max component initial, final = 0.038148 1.97477e-07 Final line search alpha, max atom move = 1 1.97477e-07 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9523 | 2.9523 | 2.9523 | 0.0 | 91.97 Neigh | 0.027611 | 0.027611 | 0.027611 | 0.0 | 0.86 Comm | 0.096147 | 0.096147 | 0.096147 | 0.0 | 3.00 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.03 Other | | 0.1328 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 459246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459246 -10.808607 -10.808607 -5.8354436 3.2638553 -2.1459444 -18.624242 -10.808607 0 459300 -10.808785 -10.808785 -0.18460006 -0.2069673 -0.45960723 0.11277434 -10.808785 0 459400 -10.808788 -10.808788 0.047465837 0.08961354 0.024924607 0.027859363 -10.808788 0 459500 -10.808788 -10.808788 0.0047277951 0.004961635 -0.0036699883 0.012891738 -10.808788 0 459600 -10.808788 -10.808788 -5.2646653e-05 0.00053300368 -0.00072095554 3.0011901e-05 -10.808788 0 459700 -10.808788 -10.808788 -0.00046022975 -0.00072453433 -0.00030820858 -0.00034794633 -10.808788 0 459800 -10.808788 -10.808788 1.5346565e-05 8.3453089e-06 1.798932e-05 1.9705065e-05 -10.808788 0 459886 -10.808788 -10.808788 1.7584814e-07 2.2935901e-06 4.4269695e-06 -6.1930152e-06 -10.808788 0 Loop time of 3.83419 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 = -10.8086068007 -10.8087883567 -10.8087883567 Force two-norm initial, final = 0.0511018 2.09725e-08 Force max component initial, final = 0.0490228 1.63015e-08 Final line search alpha, max atom move = 1 1.63015e-08 Iterations, force evaluations = 640 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1994 | 3.1994 | 3.1994 | 0.0 | 83.44 Neigh | 0.06749 | 0.06749 | 0.06749 | 0.0 | 1.76 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 3.24 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.03 Other | | 0.4415 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459886 -10.813256 -10.813256 -6.8895528 4.0871028 -2.5086756 -22.247086 -10.813256 0 459900 -10.813468 -10.813468 3.5235626 0.41909214 4.9433418 5.2082539 -10.813468 0 460000 -10.813518 -10.813518 -0.050316578 -0.19394892 -0.066664477 0.10966366 -10.813518 0 460100 -10.813519 -10.813519 -0.064211481 -0.1098672 -0.090221706 0.007454465 -10.813519 0 460200 -10.81352 -10.81352 -0.029263464 -0.022105977 -0.067525695 0.0018412789 -10.81352 0 460300 -10.81352 -10.81352 0.0016066595 -0.0011591421 0.0063094856 -0.00033036498 -10.81352 0 460400 -10.81352 -10.81352 0.00063388231 -0.00049939645 0.0018541971 0.0005468463 -10.81352 0 460500 -10.81352 -10.81352 7.3590011e-05 0.00030718806 -5.1627583e-05 -3.4790445e-05 -10.81352 0 460572 -10.81352 -10.81352 5.3648717e-05 0.00011299763 1.7260842e-05 3.0687676e-05 -10.81352 0 Loop time of 4.08355 on 1 procs for 686 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 = -10.8132561024 -10.8135197539 -10.8135197539 Force two-norm initial, final = 0.0611192 3.1249e-07 Force max component initial, final = 0.0585426 2.97228e-07 Final line search alpha, max atom move = 1 2.97228e-07 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5892 | 3.5892 | 3.5892 | 0.0 | 87.89 Neigh | 0.043019 | 0.043019 | 0.043019 | 0.0 | 1.05 Comm | 0.060491 | 0.060491 | 0.060491 | 0.0 | 1.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.53 Other | | 0.3689 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 460572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460572 -10.818682 -10.818682 -7.8651362 4.4779866 -2.9162042 -25.157191 -10.818682 0 460600 -10.818996 -10.818996 1.1564954 1.0296065 3.044975 -0.6050954 -10.818996 0 460700 -10.819014 -10.819014 -0.93172521 -0.57905259 -0.95672088 -1.2594022 -10.819014 0 460800 -10.819021 -10.819021 0.3313064 0.28767477 0.088013816 0.6182306 -10.819021 0 460900 -10.819022 -10.819022 0.14816606 0.060994855 0.46667579 -0.083172473 -10.819022 0 461000 -10.819024 -10.819024 0.011891955 0.0046224781 0.022997321 0.0080560668 -10.819024 0 461100 -10.819024 -10.819024 0.0027514647 0.0069554407 0.0095987694 -0.008299816 -10.819024 0 461200 -10.819024 -10.819024 0.0011270081 0.0014745206 0.0034648542 -0.0015583505 -10.819024 0 461300 -10.819024 -10.819024 5.1963227e-05 7.3508441e-05 4.5567565e-05 3.6813675e-05 -10.819024 0 461319 -10.819024 -10.819024 -0.0005090367 -0.00049820873 -0.00049645026 -0.00053245112 -10.819024 0 Loop time of 4.45751 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 = -10.8186816474 -10.819023951 -10.819023951 Force two-norm initial, final = 0.0690809 2.32904e-06 Force max component initial, final = 0.0661788 1.40073e-06 Final line search alpha, max atom move = 1 1.40073e-06 Iterations, force evaluations = 747 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9979 | 3.9979 | 3.9979 | 0.0 | 89.69 Neigh | 0.072605 | 0.072605 | 0.072605 | 0.0 | 1.63 Comm | 0.063036 | 0.063036 | 0.063036 | 0.0 | 1.41 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.03 Other | | 0.3222 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461319 -10.824661 -10.824661 -8.4671656 4.5007078 -3.1595904 -26.742614 -10.824661 0 461400 -10.825051 -10.825051 0.03186348 0.15433398 0.72779655 -0.78654009 -10.825051 0 461500 -10.825055 -10.825055 0.03953339 0.043735136 0.024097753 0.050767282 -10.825055 0 461600 -10.825055 -10.825055 0.061226547 -0.066111973 0.16685211 0.082939506 -10.825055 0 461700 -10.825055 -10.825055 0.011846088 0.0056210652 0.0060011181 0.023916079 -10.825055 0 461800 -10.825055 -10.825055 1.7437703e-05 3.6909736e-05 2.5392316e-05 -9.9889415e-06 -10.825055 0 461900 -10.825055 -10.825055 -6.4499196e-05 -5.7144219e-05 -4.7738477e-05 -8.8614891e-05 -10.825055 0 462000 -10.825055 -10.825055 -2.9039202e-08 -3.0235994e-08 -1.0366418e-07 4.6782566e-08 -10.825055 0 462100 -10.825055 -10.825055 2.9518236e-10 -1.105651e-09 6.8002378e-09 -4.8090397e-09 -10.825055 0 462145 -10.825055 -10.825055 3.2829534e-08 9.0750589e-09 5.4035484e-08 3.5378058e-08 -10.825055 0 Loop time of 4.94652 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 = -10.8246613457 -10.8250547585 -10.8250547585 Force two-norm initial, final = 0.073362 1.72118e-10 Force max component initial, final = 0.0703239 1.42053e-10 Final line search alpha, max atom move = 1 1.42053e-10 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2306 | 4.2306 | 4.2306 | 0.0 | 85.53 Neigh | 0.069411 | 0.069411 | 0.069411 | 0.0 | 1.40 Comm | 0.24085 | 0.24085 | 0.24085 | 0.0 | 4.87 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.03 Other | | 0.4037 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 462145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462145 -10.830782 -10.830782 -8.3966467 4.4531922 -3.1656504 -26.477482 -10.830782 0 462200 -10.831162 -10.831162 -0.460022 -0.27122092 -0.10397031 -1.0048748 -10.831162 0 462300 -10.831172 -10.831172 -0.019784834 -0.18129626 0.31960072 -0.19765896 -10.831172 0 462400 -10.831173 -10.831173 0.055784727 -0.17039224 0.18852073 0.14922569 -10.831173 0 462500 -10.831173 -10.831173 -0.15798547 -0.15771257 -0.17388712 -0.14235673 -10.831173 0 462600 -10.831173 -10.831173 0.0028991656 0.024985841 -0.015372413 -0.00091593084 -10.831173 0 462700 -10.831173 -10.831173 0.00089584273 0.0032239958 -0.0012600588 0.00072359124 -10.831173 0 462800 -10.831173 -10.831173 -7.1095246e-06 3.0494082e-07 -9.8015172e-06 -1.1831997e-05 -10.831173 0 462851 -10.831173 -10.831173 -1.4503108e-09 -7.2538411e-08 1.2848839e-07 -6.0300911e-08 -10.831173 0 Loop time of 4.20192 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8307815407 -10.8311734004 -10.8311734004 Force two-norm initial, final = 0.0726699 1.48338e-08 Force max component initial, final = 0.0696006 3.11264e-09 Final line search alpha, max atom move = 0.5 1.55632e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.773 | 3.773 | 3.773 | 0.0 | 89.79 Neigh | 0.030959 | 0.030959 | 0.030959 | 0.0 | 0.74 Comm | 0.086387 | 0.086387 | 0.086387 | 0.0 | 2.06 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.03 Other | | 0.3099 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 462851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462851 -10.836434 -10.836434 -7.4603251 4.3333458 -2.9162769 -23.798044 -10.836434 0 462900 -10.836741 -10.836741 0.32960484 1.9663203 -1.1977898 0.22028403 -10.836741 0 463000 -10.836752 -10.836752 0.098024152 -0.074277105 0.30564423 0.062705327 -10.836752 0 463100 -10.836753 -10.836753 0.12666902 -0.0032828026 0.00013768122 0.38315218 -10.836753 0 463200 -10.836754 -10.836754 -0.11535654 0.047320309 -0.2075058 -0.18588414 -10.836754 0 463300 -10.836754 -10.836754 0.022176171 0.0068392663 0.035698711 0.023990536 -10.836754 0 463400 -10.836754 -10.836754 -0.0024036067 -0.0021964023 -0.015583472 0.010569054 -10.836754 0 463500 -10.836754 -10.836754 -0.00052431949 -0.00029492797 -0.0011386092 -0.00013942128 -10.836754 0 463572 -10.836754 -10.836754 1.1130481e-06 -2.7794667e-05 7.8168492e-05 -4.7034681e-05 -10.836754 0 Loop time of 4.34695 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.836433619 -10.8367539667 -10.8367539667 Force two-norm initial, final = 0.0655033 5.55049e-07 Force max component initial, final = 0.0625348 2.05361e-07 Final line search alpha, max atom move = 0.5 1.02681e-07 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4607 | 3.4607 | 3.4607 | 0.0 | 79.61 Neigh | 0.051293 | 0.051293 | 0.051293 | 0.0 | 1.18 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 4.16 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.03 Other | | 0.6523 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463572 -10.840837 -10.840837 -5.640443 3.7144077 -2.3902196 -18.245517 -10.840837 0 463600 -10.84101 -10.84101 0.17317862 -2.1559445 1.401064 1.2744164 -10.84101 0 463700 -10.841026 -10.841026 0.6524429 0.46706511 1.032351 0.45791261 -10.841026 0 463800 -10.841027 -10.841027 -0.026018687 -0.026149055 -0.055655278 0.0037482716 -10.841027 0 463900 -10.841027 -10.841027 0.0015315523 0.0023006058 0.0039748816 -0.0016808305 -10.841027 0 464000 -10.841027 -10.841027 -0.00036119784 0.00035930969 -0.00075452059 -0.00068838262 -10.841027 0 464031 -10.841027 -10.841027 0.00012675748 0.00020850844 7.6559164e-06 0.00016410808 -10.841027 0 Loop time of 2.77883 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 = -10.8408365352 -10.8410266486 -10.8410266486 Force two-norm initial, final = 0.0504751 7.10681e-07 Force max component initial, final = 0.0479296 5.47529e-07 Final line search alpha, max atom move = 1 5.47529e-07 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.302 | 2.302 | 2.302 | 0.0 | 82.84 Neigh | 0.058483 | 0.058483 | 0.058483 | 0.0 | 2.10 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 4.14 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.03 Other | | 0.3023 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 464031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464031 -10.843178 -10.843178 -2.8874524 2.5442982 -1.5694962 -9.6371591 -10.843178 0 464100 -10.843233 -10.843233 0.074182955 0.27633971 0.27052216 -0.32431301 -10.843233 0 464200 -10.843234 -10.843234 0.034668966 -0.10074455 0.18841492 0.016336527 -10.843234 0 464300 -10.843234 -10.843234 0.0027542761 -0.002511137 0.0031558604 0.0076181049 -10.843234 0 464400 -10.843234 -10.843234 -0.010801302 -0.011450927 -0.01308114 -0.0078718398 -10.843234 0 464500 -10.843234 -10.843234 -0.00068166867 -0.0007000701 -0.00072108563 -0.00062385027 -10.843234 0 464508 -10.843234 -10.843234 0.00041049805 0.00011642632 0.00025721473 0.00085785309 -10.843234 0 Loop time of 2.83169 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 = -10.8431775591 -10.843234053 -10.843234053 Force two-norm initial, final = 0.0271541 3.39083e-06 Force max component initial, final = 0.0253105 2.25312e-06 Final line search alpha, max atom move = 1 2.25312e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5993 | 2.5993 | 2.5993 | 0.0 | 91.79 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.15 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 1.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.03 Other | | 0.1733 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 464508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464508 -10.842886 -10.842886 0.572399 0.90300651 -0.54115137 1.3553419 -10.842886 0 464600 -10.842893 -10.842893 -0.053331755 -0.045275061 -0.090172054 -0.024548151 -10.842893 0 464700 -10.842893 -10.842893 -0.069807658 -0.16352738 -0.18495181 0.13905621 -10.842893 0 464800 -10.842893 -10.842893 0.031877774 -0.0026032676 0.036441269 0.061795321 -10.842893 0 464900 -10.842893 -10.842893 -0.030544904 -0.024668189 -0.034784546 -0.032181977 -10.842893 0 465000 -10.842893 -10.842893 4.0539163e-06 -0.0036153826 0.00060308619 0.0030244581 -10.842893 0 465100 -10.842893 -10.842893 0.00052948324 -5.7166508e-06 0.00016825032 0.0014259161 -10.842893 0 465200 -10.842893 -10.842893 0.00043962896 0.00052747072 0.00038720267 0.00040421349 -10.842893 0 465300 -10.842893 -10.842893 3.7728397e-05 3.5635124e-05 3.9628118e-05 3.792195e-05 -10.842893 0 465400 -10.842893 -10.842893 -2.7963919e-06 -2.0715626e-06 -3.6269793e-06 -2.6906338e-06 -10.842893 0 465410 -10.842893 -10.842893 -1.6870898e-07 -2.6318047e-08 -5.7872563e-07 9.8916724e-08 -10.842893 0 Loop time of 5.35505 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8428863297 -10.8428930962 -10.8428930962 Force two-norm initial, final = 0.00496538 1.62601e-09 Force max component initial, final = 0.0035592 1.51982e-09 Final line search alpha, max atom move = 1 1.51982e-09 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5225 | 4.5225 | 4.5225 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 3.18 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.31 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.03 Other | | 0.6438 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465410 -10.839926 -10.839926 4.0438522 -1.0670303 0.42983774 12.768749 -10.839926 0 465500 -10.840014 -10.840014 -0.25854272 -0.46588402 -0.50278213 0.19303797 -10.840014 0 465600 -10.840014 -10.840014 -0.021614923 -0.039995378 -0.038071343 0.013221952 -10.840014 0 465700 -10.840014 -10.840014 -0.0048705028 -0.013233002 0.008678325 -0.010056831 -10.840014 0 465800 -10.840014 -10.840014 -0.0029999511 -0.0016551785 -0.0035250565 -0.0038196183 -10.840014 0 465896 -10.840014 -10.840014 0.00010821451 3.4205562e-05 -0.00013271042 0.0004231484 -10.840014 0 Loop time of 2.92133 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 = -10.8399256615 -10.8400141956 -10.8400141956 Force two-norm initial, final = 0.0345349 1.23701e-06 Force max component initial, final = 0.0335321 1.11117e-06 Final line search alpha, max atom move = 1 1.11117e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.511 | 2.511 | 2.511 | 0.0 | 85.95 Neigh | 0.040985 | 0.040985 | 0.040985 | 0.0 | 1.40 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 4.80 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.03 Other | | 0.228 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465896 -10.834842 -10.834842 7.0122728 -2.8078212 1.3336778 22.510962 -10.834842 0 465900 -10.834898 -10.834898 -17.695585 -25.326725 -32.471009 4.7109795 -10.834898 0 466000 -10.835098 -10.835098 -0.019939483 0.0041570533 0.0089891549 -0.072964656 -10.835098 0 466100 -10.835098 -10.835098 -0.018213394 -0.026801137 0.014494061 -0.042333108 -10.835098 0 466200 -10.835098 -10.835098 0.029339952 -0.0095128248 0.032334461 0.065198219 -10.835098 0 466300 -10.835098 -10.835098 0.001282394 -0.0017479973 0.018716791 -0.013121612 -10.835098 0 466400 -10.835098 -10.835098 -8.5636336e-05 -5.5724093e-05 -0.00016973304 -3.1451876e-05 -10.835098 0 466458 -10.835098 -10.835098 -1.5672473e-05 -1.8073366e-05 -6.2543148e-07 -2.8318622e-05 -10.835098 0 Loop time of 3.41863 on 1 procs for 562 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 = -10.8348415052 -10.8350984293 -10.8350984293 Force two-norm initial, final = 0.0611393 9.36367e-08 Force max component initial, final = 0.0591248 7.43724e-08 Final line search alpha, max atom move = 1 7.43724e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9737 | 2.9737 | 2.9737 | 0.0 | 86.99 Neigh | 0.027869 | 0.027869 | 0.027869 | 0.0 | 0.82 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 2.98 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.3139 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 466458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466458 -10.828499 -10.828499 9.1345569 -3.937042 2.0677838 29.272929 -10.828499 0 466500 -10.828905 -10.828905 -0.32101563 -0.57578456 -0.37884087 -0.0084214703 -10.828905 0 466600 -10.828918 -10.828918 0.054311281 0.23764328 -0.040454117 -0.034255316 -10.828918 0 466700 -10.828919 -10.828919 -0.00031264919 0.012351632 -0.020937576 0.0076479958 -10.828919 0 466800 -10.828919 -10.828919 -0.00065349132 0.0051928513 -0.0040324503 -0.003120875 -10.828919 0 466859 -10.828919 -10.828919 -0.00023367109 0.00015009284 -0.00048262032 -0.00036848579 -10.828919 0 Loop time of 2.44615 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8284989859 -10.8289185633 -10.8289185633 Force two-norm initial, final = 0.0796274 1.65937e-06 Force max component initial, final = 0.0769051 1.26828e-06 Final line search alpha, max atom move = 1 1.26828e-06 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7961 | 1.7961 | 1.7961 | 0.0 | 73.42 Neigh | 0.066536 | 0.066536 | 0.066536 | 0.0 | 2.72 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 4.60 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.03 Other | | 0.4701 | | | 19.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 466859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466859 -10.82175 -10.82175 10.22401 -4.4208452 2.4951334 32.597742 -10.82175 0 466900 -10.822239 -10.822239 0.15183023 0.29716977 -0.41294075 0.57126165 -10.822239 0 467000 -10.822258 -10.822258 0.014405756 -0.16802518 0.055520037 0.15572241 -10.822258 0 467100 -10.822258 -10.822258 0.028898715 -0.013638893 0.019390129 0.080944909 -10.822258 0 467200 -10.822258 -10.822258 -0.025350355 -0.011810773 -0.0010566617 -0.063183629 -10.822258 0 467300 -10.822258 -10.822258 0.003726453 0.00049771344 0.0084826286 0.0021990168 -10.822258 0 467400 -10.822258 -10.822258 1.8792982e-05 0.00013361607 -9.0670007e-05 1.3432886e-05 -10.822258 0 467496 -10.822258 -10.822258 2.8772739e-07 -2.0099677e-08 3.2682342e-07 5.5645843e-07 -10.822258 0 Loop time of 3.8468 on 1 procs for 637 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 = -10.8217501924 -10.8222582053 -10.8222582053 Force two-norm initial, final = 0.0886958 2.16271e-09 Force max component initial, final = 0.0856699 1.46232e-09 Final line search alpha, max atom move = 1 1.46232e-09 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3914 | 3.3914 | 3.3914 | 0.0 | 88.16 Neigh | 0.070601 | 0.070601 | 0.070601 | 0.0 | 1.84 Comm | 0.083998 | 0.083998 | 0.083998 | 0.0 | 2.18 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.03 Other | | 0.2993 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 467496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467496 -10.818966 -10.818966 4.7431014 0.8818686 -1.9626656 15.310101 -10.818966 0 467500 -10.818992 -10.818992 -11.786425 -21.099212 -18.309117 4.0490545 -10.818992 0 467600 -10.819085 -10.819085 0.38042309 0.068955913 0.44065408 0.63165927 -10.819085 0 467700 -10.819085 -10.819085 0.070310452 0.11811445 0.042503246 0.050313662 -10.819085 0 467800 -10.819086 -10.819086 0.0012417802 -0.10759161 0.058839635 0.052477315 -10.819086 0 467900 -10.819086 -10.819086 -0.003680287 0.023995369 -0.051825482 0.016789253 -10.819086 0 468000 -10.819086 -10.819086 0.0095070675 0.0078956678 0.0064429826 0.014182552 -10.819086 0 468100 -10.819086 -10.819086 -0.0011228824 0.0052015156 -0.00055642239 -0.0080137405 -10.819086 0 468200 -10.819086 -10.819086 0.00028510955 0.0054749525 -0.0080914321 0.0034718083 -10.819086 0 468300 -10.819086 -10.819086 -0.00067269697 0.00060172938 -0.0015343823 -0.001085438 -10.819086 0 468305 -10.819086 -10.819086 0.00022149526 0.00032275912 0.0001414229 0.00020030375 -10.819086 0 Loop time of 4.88318 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8189662225 -10.8190857312 -10.8190857312 Force two-norm initial, final = 0.0416146 1.14161e-06 Force max component initial, final = 0.0402526 8.48749e-07 Final line search alpha, max atom move = 1 8.48749e-07 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1608 | 4.1608 | 4.1608 | 0.0 | 85.21 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 0.53 Comm | 0.28164 | 0.28164 | 0.28164 | 0.0 | 5.77 Output | 0.016561 | 0.016561 | 0.016561 | 0.0 | 0.34 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.03 Other | | 0.3967 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 468305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468305 -10.811844 -10.811844 10.771402 -4.1493809 2.1076064 34.355981 -10.811844 0 468400 -10.812392 -10.812392 0.1894839 0.7531006 0.15348458 -0.33813347 -10.812392 0 468500 -10.812393 -10.812393 0.057032199 0.14782888 -0.0038431695 0.027110891 -10.812393 0 468600 -10.812393 -10.812393 -0.0057885884 0.10000756 -0.083269341 -0.034103982 -10.812393 0 468700 -10.812393 -10.812393 0.0079841144 -0.0010381378 0.010008219 0.014982262 -10.812393 0 468800 -10.812393 -10.812393 -0.00069087315 1.1558465e-05 -0.0029427016 0.00085852371 -10.812393 0 468900 -10.812393 -10.812393 -0.00011758508 2.9870601e-05 -9.6947854e-05 -0.00028567799 -10.812393 0 469000 -10.812393 -10.812393 5.6712966e-06 9.4788477e-06 1.0424744e-05 -2.8897022e-06 -10.812393 0 469011 -10.812393 -10.812393 3.3842671e-09 2.3611327e-08 -5.2609482e-09 -8.1975771e-09 -10.812393 0 Loop time of 4.2899 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8118441927 -10.81239294 -10.81239294 Force two-norm initial, final = 0.0931851 2.94717e-09 Force max component initial, final = 0.0903452 6.33604e-10 Final line search alpha, max atom move = 0.5 3.16802e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6665 | 3.6665 | 3.6665 | 0.0 | 85.47 Neigh | 0.050482 | 0.050482 | 0.050482 | 0.0 | 1.18 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 3.74 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.03 Other | | 0.4109 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 469011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469011 -10.805921 -10.805921 9.8799489 -4.1533654 2.082732 31.71048 -10.805921 0 469100 -10.806379 -10.806379 -0.80854708 -0.68993487 -0.068026494 -1.6676799 -10.806379 0 469200 -10.806385 -10.806385 -0.39758005 -0.49920375 -0.052370099 -0.6411663 -10.806385 0 469300 -10.806386 -10.806386 -0.26073398 -0.19380227 -0.13150314 -0.45689653 -10.806386 0 469400 -10.806386 -10.806386 -0.01682758 -0.08395495 -0.13448775 0.16795996 -10.806386 0 469500 -10.806386 -10.806386 -0.00033724672 -0.00095125772 -0.0033770199 0.0033165374 -10.806386 0 469600 -10.806386 -10.806386 -0.004750992 -0.0056770259 -0.0031771146 -0.0053988356 -10.806386 0 469700 -10.806386 -10.806386 -0.00014735514 0.00040882825 9.7968364e-05 -0.00094886203 -10.806386 0 469723 -10.806386 -10.806386 -6.5180664e-06 -9.7114289e-06 -3.7872333e-06 -6.0555371e-06 -10.806386 0 Loop time of 4.36098 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8059206805 -10.8063864298 -10.8063864298 Force two-norm initial, final = 0.086114 2.62957e-07 Force max component initial, final = 0.0834258 5.54749e-08 Final line search alpha, max atom move = 0.5 2.77374e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6483 | 3.6483 | 3.6483 | 0.0 | 83.66 Neigh | 0.089458 | 0.089458 | 0.089458 | 0.0 | 2.05 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 5.38 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.03 Other | | 0.387 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 469723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469723 -10.800922 -10.800922 8.62908 -3.7550057 1.9074117 27.734834 -10.800922 0 469800 -10.801276 -10.801276 -0.079951719 -1.0721501 -0.14980552 0.98210045 -10.801276 0 469900 -10.801279 -10.801279 0.048606917 -0.2026877 0.26362943 0.084879021 -10.801279 0 470000 -10.801279 -10.801279 0.042466206 0.067541752 -0.0091299552 0.068986821 -10.801279 0 470100 -10.801279 -10.801279 -0.011715454 0.010943748 -0.0050508859 -0.041039223 -10.801279 0 470200 -10.801279 -10.801279 -0.0028177843 -0.0020978759 -0.00091877808 -0.0054366989 -10.801279 0 470300 -10.801279 -10.801279 -0.00049053104 -0.0003033537 -0.00040635823 -0.00076188119 -10.801279 0 470400 -10.801279 -10.801279 -0.0004232545 -0.00037990695 -0.00036237978 -0.00052747677 -10.801279 0 470429 -10.801279 -10.801279 -7.978932e-08 -7.441746e-07 7.8725962e-07 -2.8245299e-07 -10.801279 0 Loop time of 4.29706 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8009215304 -10.8012789375 -10.8012789375 Force two-norm initial, final = 0.0753619 1.179e-07 Force max component initial, final = 0.0729979 2.22479e-08 Final line search alpha, max atom move = 0.5 1.11239e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6405 | 3.6405 | 3.6405 | 0.0 | 84.72 Neigh | 0.070835 | 0.070835 | 0.070835 | 0.0 | 1.65 Comm | 0.066479 | 0.066479 | 0.066479 | 0.0 | 1.55 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.03 Other | | 0.5176 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470429 -10.796895 -10.796895 6.8765242 -3.4505204 1.5067479 22.573345 -10.796895 0 470500 -10.797131 -10.797131 0.072420843 -0.0045206143 0.051953501 0.16982964 -10.797131 0 470600 -10.797137 -10.797137 -0.14084159 -0.12376125 -0.12372015 -0.17504336 -10.797137 0 470700 -10.797137 -10.797137 -0.019582586 -0.0047663682 0.013487485 -0.067468874 -10.797137 0 470800 -10.797137 -10.797137 -0.032792227 -0.011288783 -0.046547427 -0.040540472 -10.797137 0 470900 -10.797137 -10.797137 -0.0034842375 -0.0063100967 0.01171181 -0.015854425 -10.797137 0 471000 -10.797137 -10.797137 0.0016640384 -0.00048239942 0.0056474591 -0.00017294465 -10.797137 0 471089 -10.797137 -10.797137 0.00015430938 7.5411528e-05 0.000102741 0.0002847756 -10.797137 0 Loop time of 4.00978 on 1 procs for 660 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 = -10.796894936 -10.7971371443 -10.7971371443 Force two-norm initial, final = 0.0615 8.82067e-07 Force max component initial, final = 0.0594362 7.49813e-07 Final line search alpha, max atom move = 1 7.49813e-07 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4025 | 3.4025 | 3.4025 | 0.0 | 84.86 Neigh | 0.045413 | 0.045413 | 0.045413 | 0.0 | 1.13 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 3.96 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.03 Other | | 0.4017 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471089 -10.793793 -10.793793 4.9991414 -3.0531635 1.0349518 17.015636 -10.793793 0 471100 -10.793906 -10.793906 -0.72253601 -0.17952675 -1.3083197 -0.67976159 -10.793906 0 471200 -10.793928 -10.793928 -0.44651482 -0.20308368 0.075806473 -1.2122673 -10.793928 0 471300 -10.793935 -10.793935 -0.051443693 0.09147459 -0.17836372 -0.067441946 -10.793935 0 471400 -10.793936 -10.793936 -0.029386959 0.041532016 -0.10721492 -0.02247797 -10.793936 0 471500 -10.793936 -10.793936 -0.097075293 -0.11316575 -0.058220286 -0.11983985 -10.793936 0 471600 -10.793936 -10.793936 0.00026711414 0.0014508986 0.0015838897 -0.0022334459 -10.793936 0 471700 -10.793936 -10.793936 0.0013923099 0.0013449557 0.0017928735 0.0010391006 -10.793936 0 471795 -10.793936 -10.793936 -2.7040486e-08 8.2280987e-08 4.0266039e-09 -1.6742905e-07 -10.793936 0 Loop time of 4.24791 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7937927342 -10.7939358002 -10.7939358002 Force two-norm initial, final = 0.0465749 1.92191e-08 Force max component initial, final = 0.044817 4.29655e-09 Final line search alpha, max atom move = 0.5 2.14828e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.493 | 3.493 | 3.493 | 0.0 | 82.23 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.56 Comm | 0.21286 | 0.21286 | 0.21286 | 0.0 | 5.01 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.03 Other | | 0.5168 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471795 -10.791581 -10.791581 3.3757309 -2.2600932 0.65478595 11.7325 -10.791581 0 471800 -10.791628 -10.791628 -4.0088853 -1.9274111 -2.7690547 -7.33019 -10.791628 0 471900 -10.791652 -10.791652 0.091522464 0.10621241 0.050634379 0.1177206 -10.791652 0 472000 -10.791652 -10.791652 -0.023332705 -0.019898189 -0.10082108 0.050721155 -10.791652 0 472100 -10.791652 -10.791652 -0.00023884862 -0.0002049482 -0.00018048106 -0.00033111662 -10.791652 0 472155 -10.791652 -10.791652 -1.4857371e-07 -2.0475053e-05 -6.2488354e-05 8.2517686e-05 -10.791652 0 Loop time of 2.19092 on 1 procs for 360 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 = -10.7915811106 -10.7916524715 -10.7916524715 Force two-norm initial, final = 0.0322148 5.18084e-07 Force max component initial, final = 0.0309095 2.17393e-07 Final line search alpha, max atom move = 0.5 1.08696e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 84.95 Neigh | 0.05627 | 0.05627 | 0.05627 | 0.0 | 2.57 Comm | 0.070292 | 0.070292 | 0.070292 | 0.0 | 3.21 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.2023 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472155 -10.790267 -10.790267 1.8190578 -1.4380753 0.30011858 6.5951301 -10.790267 0 472200 -10.79029 -10.79029 0.26204654 0.36601254 0.25216426 0.16796282 -10.79029 0 472300 -10.790291 -10.790291 0.05441716 0.20029737 0.05215049 -0.089196375 -10.790291 0 472400 -10.790292 -10.790292 0.05864817 0.15283412 0.021725952 0.0013844408 -10.790292 0 472500 -10.790292 -10.790292 0.064834971 0.081632437 0.042744021 0.070128456 -10.790292 0 472600 -10.790292 -10.790292 0.018644161 0.045062368 0.019420366 -0.0085502516 -10.790292 0 472700 -10.790292 -10.790292 0.0053212017 -0.0034431518 0.0083029106 0.011103846 -10.790292 0 472800 -10.790292 -10.790292 0.0022770031 0.0020754206 0.0045346084 0.00022098041 -10.790292 0 472900 -10.790292 -10.790292 -0.00037421668 -0.0019707804 0.0013825495 -0.00053441915 -10.790292 0 473000 -10.790292 -10.790292 0.00010291535 0.00089473209 7.424348e-05 -0.0006602295 -10.790292 0 473007 -10.790292 -10.790292 0.00010193803 -0.00027785675 0.0010677526 -0.00048408172 -10.790292 0 Loop time of 5.13422 on 1 procs for 852 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 = -10.7902671259 -10.7902918872 -10.7902918872 Force two-norm initial, final = 0.0182321 3.27607e-06 Force max component initial, final = 0.0173779 2.81372e-06 Final line search alpha, max atom move = 1 2.81372e-06 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5227 | 4.5227 | 4.5227 | 0.0 | 88.09 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.36 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 2.82 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.03 Other | | 0.4464 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 473007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473007 -10.789865 -10.789865 0.3875994 -0.55227406 0.043389099 1.6716832 -10.789865 0 473100 -10.789868 -10.789868 0.054660372 0.14037822 0.015173618 0.0084292757 -10.789868 0 473200 -10.789868 -10.789868 -0.0015993363 -0.028637709 0.0361944 -0.0123547 -10.789868 0 473300 -10.789868 -10.789868 0.00095529235 0.00044703261 0.0079711345 -0.00555229 -10.789868 0 473400 -10.789868 -10.789868 0.0002169871 2.7548123e-05 -0.0016016966 0.0022251097 -10.789868 0 473500 -10.789868 -10.789868 -0.00037672751 -0.00025862027 -8.6637797e-05 -0.00078492446 -10.789868 0 473600 -10.789868 -10.789868 1.3250229e-05 1.1960922e-05 1.7993374e-05 9.7963919e-06 -10.789868 0 473663 -10.789868 -10.789868 5.0377671e-07 3.7598158e-07 -1.4434464e-06 2.578795e-06 -10.789868 0 Loop time of 3.93044 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 = -10.789864915 -10.7898679031 -10.7898679031 Force two-norm initial, final = 0.0048511 9.03115e-09 Force max component initial, final = 0.00440525 6.79567e-09 Final line search alpha, max atom move = 1 6.79567e-09 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3295 | 3.3295 | 3.3295 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 3.18 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.45 Other | | 0.4582 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473663 -10.790384 -10.790384 -1.021179 0.16988845 -0.16442614 -3.0689994 -10.790384 0 473700 -10.790389 -10.790389 -0.05993245 -0.12091464 -0.014936491 -0.043946222 -10.790389 0 473800 -10.790389 -10.790389 -0.012817362 0.021007065 0.019033347 -0.078492497 -10.790389 0 473900 -10.790389 -10.790389 0.016366069 0.017722315 0.012781621 0.01859427 -10.790389 0 474000 -10.790389 -10.790389 -0.0010657975 -0.0033507208 0.0025147341 -0.0023614059 -10.790389 0 474086 -10.790389 -10.790389 0.0011464887 0.0019142473 0.00026255251 0.0012626663 -10.790389 0 Loop time of 2.55123 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7903842115 -10.7903890008 -10.7903890008 Force two-norm initial, final = 0.0082641 6.1012e-06 Force max component initial, final = 0.00808767 5.04433e-06 Final line search alpha, max atom move = 1 5.04433e-06 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0837 | 2.0837 | 2.0837 | 0.0 | 81.68 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 4.28 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.03 Other | | 0.3563 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474086 -10.79181 -10.79181 -2.3025981 1.0510844 -0.38716078 -7.5717178 -10.79181 0 474100 -10.791833 -10.791833 0.066126031 -0.023187646 0.23017852 -0.0086127833 -10.791833 0 474200 -10.791839 -10.791839 -0.015486122 -0.0062087558 -0.013104043 -0.027145569 -10.791839 0 474300 -10.791839 -10.791839 0.017272851 0.0084560211 -0.00072634692 0.044088878 -10.791839 0 474400 -10.791839 -10.791839 -0.0084572516 0.015299884 0.025781356 -0.066452995 -10.791839 0 474500 -10.791839 -10.791839 1.1476371e-05 -0.00040862683 0.0014677057 -0.0010246498 -10.791839 0 474588 -10.791839 -10.791839 0.00019747673 0.00051813992 0.00038701392 -0.00031272365 -10.791839 0 Loop time of 3.01419 on 1 procs for 502 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7918100197 -10.791838699 -10.791838699 Force two-norm initial, final = 0.0205587 1.89522e-06 Force max component initial, final = 0.0199526 1.3652e-06 Final line search alpha, max atom move = 1 1.3652e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5431 | 2.5431 | 2.5431 | 0.0 | 84.37 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.75 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 3.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.03 Other | | 0.3356 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474588 -10.794122 -10.794122 -3.6394586 1.8217358 -0.69513436 -12.044977 -10.794122 0 474600 -10.794182 -10.794182 -0.33392034 1.7314869 -0.60149972 -2.1317482 -10.794182 0 474700 -10.794196 -10.794196 -0.009835611 0.073530483 0.12342742 -0.22646473 -10.794196 0 474800 -10.794197 -10.794197 0.041702803 0.021684652 0.071706207 0.031717549 -10.794197 0 474900 -10.794197 -10.794197 0.0013620703 -0.0021206948 0.0023949297 0.0038119759 -10.794197 0 475000 -10.794197 -10.794197 -8.3487083e-06 -0.00019865571 -6.8017608e-05 0.00024162719 -10.794197 0 475031 -10.794197 -10.794197 -1.6762967e-06 -0.00016905084 0.00014472315 1.9298799e-05 -10.794197 0 Loop time of 2.6924 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7941220328 -10.794196533 -10.794196533 Force two-norm initial, final = 0.0327863 5.9848e-07 Force max component initial, final = 0.0317367 4.4533e-07 Final line search alpha, max atom move = 1 4.4533e-07 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3565 | 2.3565 | 2.3565 | 0.0 | 87.52 Neigh | 0.02583 | 0.02583 | 0.02583 | 0.0 | 0.96 Comm | 0.052826 | 0.052826 | 0.052826 | 0.0 | 1.96 Output | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.77 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.03 Other | | 0.2358 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 475031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475031 -10.797318 -10.797318 -4.970939 2.6141206 -1.0476833 -16.479254 -10.797318 0 475100 -10.797457 -10.797457 -0.092225533 -0.14515285 -0.051089189 -0.080434562 -10.797457 0 475200 -10.797459 -10.797459 -0.011609966 0.12531034 0.009039057 -0.16917929 -10.797459 0 475300 -10.797459 -10.797459 -0.014001146 -0.088619705 0.063504547 -0.01688828 -10.797459 0 475400 -10.797459 -10.797459 0.072817136 0.069175702 0.13036521 0.018910491 -10.797459 0 475500 -10.797459 -10.797459 -0.0062213293 -0.0052809214 -0.0074940647 -0.0058890017 -10.797459 0 475600 -10.797459 -10.797459 7.5342761e-05 -0.00066031333 0.0011693386 -0.00028299699 -10.797459 0 475700 -10.797459 -10.797459 2.9659576e-05 3.3842144e-05 -9.5002683e-06 6.4636852e-05 -10.797459 0 475738 -10.797459 -10.797459 -2.6806054e-08 1.6803703e-07 -1.5563296e-07 -9.2822235e-08 -10.797459 0 Loop time of 4.31089 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7973176125 -10.7974592272 -10.7974592272 Force two-norm initial, final = 0.0449186 1.90285e-08 Force max component initial, final = 0.0434124 5.76074e-09 Final line search alpha, max atom move = 0.5 2.88037e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.791 | 3.791 | 3.791 | 0.0 | 87.94 Neigh | 0.024957 | 0.024957 | 0.024957 | 0.0 | 0.58 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 2.49 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.3861 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 475738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475738 -10.801419 -10.801419 -6.3534958 3.1511131 -1.4427826 -20.768818 -10.801419 0 475800 -10.801645 -10.801645 0.4029369 0.31420474 0.41615541 0.47845056 -10.801645 0 475900 -10.801648 -10.801648 -0.034608551 -0.077072523 -0.0097816359 -0.016971493 -10.801648 0 476000 -10.801648 -10.801648 -0.018453756 0.029530759 -0.070270932 -0.014621095 -10.801648 0 476100 -10.801648 -10.801648 -0.033920676 -0.046427711 -0.020852038 -0.034482279 -10.801648 0 476200 -10.801648 -10.801648 0.0005108968 0.00018777836 0.0019351342 -0.00059022213 -10.801648 0 476300 -10.801648 -10.801648 -0.00010269197 -0.00019559316 -7.3851622e-05 -3.8631125e-05 -10.801648 0 476400 -10.801648 -10.801648 1.1418825e-05 2.9097126e-05 -1.0634613e-06 6.22281e-06 -10.801648 0 476444 -10.801648 -10.801648 -6.9037581e-10 -1.5615473e-08 2.5717948e-08 -1.2173602e-08 -10.801648 0 Loop time of 4.30799 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8014194511 -10.8016481159 -10.8016481159 Force two-norm initial, final = 0.056573 6.70176e-09 Force max component initial, final = 0.0546988 1.54747e-09 Final line search alpha, max atom move = 0.5 7.73736e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.507 | 3.507 | 3.507 | 0.0 | 81.41 Neigh | 0.049389 | 0.049389 | 0.049389 | 0.0 | 1.15 Comm | 0.26607 | 0.26607 | 0.26607 | 0.0 | 6.18 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.03 Other | | 0.484 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476444 -10.806448 -10.806448 -7.692211 3.4250601 -1.7613356 -24.740358 -10.806448 0 476500 -10.806745 -10.806745 1.009369 0.15452492 1.1857421 1.6878401 -10.806745 0 476600 -10.806766 -10.806766 -0.43199616 -1.1823878 0.016341537 -0.12994223 -10.806766 0 476700 -10.806774 -10.806774 -0.0027021484 -0.43997586 0.34246415 0.089405271 -10.806774 0 476800 -10.806776 -10.806776 0.02415153 -0.14297241 0.10456457 0.11086243 -10.806776 0 476900 -10.806777 -10.806777 0.0038058055 0.0078762269 -0.0039147322 0.0074559217 -10.806777 0 477000 -10.806777 -10.806777 -0.00078442656 -0.002571272 0.0017005655 -0.0014825731 -10.806777 0 477100 -10.806777 -10.806777 0.0003080857 -0.00020861811 0.00064831276 0.00048456244 -10.806777 0 477133 -10.806777 -10.806777 0.00013405013 0.00010430511 -2.3626413e-05 0.00032147169 -10.806777 0 Loop time of 4.19419 on 1 procs for 689 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 = -10.8064482356 -10.8067773774 -10.8067773774 Force two-norm initial, final = 0.067274 9.4799e-07 Force max component initial, final = 0.0651378 8.46403e-07 Final line search alpha, max atom move = 1 8.46403e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6036 | 3.6036 | 3.6036 | 0.0 | 85.92 Neigh | 0.029021 | 0.029021 | 0.029021 | 0.0 | 0.69 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 3.42 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.03 Other | | 0.4166 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 477133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477133 -10.812351 -10.812351 -8.7361766 3.5896443 -1.8653403 -27.932834 -10.812351 0 477200 -10.812763 -10.812763 0.13580213 0.23455585 0.3144161 -0.14156557 -10.812763 0 477300 -10.812774 -10.812774 -0.081813288 -0.16925964 0.10978066 -0.18596088 -10.812774 0 477400 -10.812776 -10.812776 0.018385464 0.14525178 -0.064480241 -0.025615142 -10.812776 0 477500 -10.812777 -10.812777 0.24140268 0.26444622 0.22721143 0.23255039 -10.812777 0 477600 -10.812777 -10.812777 0.0094700893 0.0082943447 0.013578067 0.0065378561 -10.812777 0 477700 -10.812777 -10.812777 -0.0027238943 0.0028484001 -0.0098312309 -0.0011888522 -10.812777 0 477800 -10.812777 -10.812777 -0.0080502936 -0.0086343501 -0.0062784642 -0.0092380666 -10.812777 0 477900 -10.812777 -10.812777 0.0038695124 0.00095047094 -0.00070869718 0.011366764 -10.812777 0 478000 -10.812777 -10.812777 -1.8634135e-05 0.0015213519 0.0010488259 -0.0026260802 -10.812777 0 478100 -10.812777 -10.812777 -0.00033929667 -0.00054216931 -0.00069247644 0.00021675576 -10.812777 0 478200 -10.812777 -10.812777 0.00015422899 -4.7109873e-05 0.00020955032 0.00030024654 -10.812777 0 478254 -10.812777 -10.812777 -0.00010410621 1.53036e-05 -0.00055648582 0.00022886359 -10.812777 0 Loop time of 6.78332 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8123514103 -10.8127770736 -10.8127770736 Force two-norm initial, final = 0.0758465 1.5961e-06 Force max component initial, final = 0.073515 1.46407e-06 Final line search alpha, max atom move = 1 1.46407e-06 Iterations, force evaluations = 1121 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8597 | 5.8597 | 5.8597 | 0.0 | 86.38 Neigh | 0.031225 | 0.031225 | 0.031225 | 0.0 | 0.46 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 2.88 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.31 Modify | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 0.03 Other | | 0.6742 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 478254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478254 -10.818937 -10.818937 -9.3838644 3.5063082 -1.7906144 -29.867287 -10.818937 0 478300 -10.819367 -10.819367 -1.08424 0.035163923 -3.096112 -0.19177204 -10.819367 0 478400 -10.819416 -10.819416 -0.26458179 0.9766438 -1.5494249 -0.22096428 -10.819416 0 478500 -10.81943 -10.81943 0.36389711 0.76294773 -0.06431139 0.39305499 -10.81943 0 478600 -10.819432 -10.819432 -0.081495579 0.062348249 -0.32318391 0.016348923 -10.819432 0 478700 -10.819432 -10.819432 -0.051944096 -0.083911184 -0.095523378 0.023602276 -10.819432 0 478800 -10.819432 -10.819432 -0.018534283 -0.054070732 -0.025364272 0.023832157 -10.819432 0 478900 -10.819432 -10.819432 -0.024440668 -0.07684896 -0.020377358 0.023904313 -10.819432 0 479000 -10.819433 -10.819433 0.00040145781 3.0283657e-05 0.0009748819 0.00019920786 -10.819433 0 479100 -10.819433 -10.819433 0.00019878541 0.00078620924 0.00064122528 -0.00083107829 -10.819433 0 479200 -10.819433 -10.819433 2.2599315e-05 7.8000093e-05 -6.5844884e-05 5.5642736e-05 -10.819433 0 479300 -10.819433 -10.819433 5.3598502e-06 1.1946803e-06 5.249461e-06 9.6354094e-06 -10.819433 0 479400 -10.819433 -10.819433 5.9240913e-09 -5.6445183e-07 1.0375783e-08 5.7184833e-07 -10.819433 0 479500 -10.819433 -10.819433 3.1386109e-07 1.7472676e-07 4.7042269e-07 2.9643382e-07 -10.819433 0 479539 -10.819433 -10.819433 -6.3085469e-07 -2.0092946e-07 -1.3895365e-06 -3.0209806e-07 -10.819433 0 Loop time of 7.82729 on 1 procs for 1285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8189367393 -10.8194325129 -10.8194325129 Force two-norm initial, final = 0.0809906 3.79544e-09 Force max component initial, final = 0.0785729 3.65416e-09 Final line search alpha, max atom move = 1 3.65416e-09 Iterations, force evaluations = 1285 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5682 | 6.5682 | 6.5682 | 0.0 | 83.91 Neigh | 0.13441 | 0.13441 | 0.13441 | 0.0 | 1.72 Comm | 0.27913 | 0.27913 | 0.27913 | 0.0 | 3.57 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Modify | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 0.03 Other | | 0.8426 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 479539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479539 -10.825847 -10.825847 -9.3904861 3.4812329 -1.5405985 -30.112093 -10.825847 0 479600 -10.826341 -10.826341 -0.50993002 -0.39134556 -0.51529719 -0.62314732 -10.826341 0 479700 -10.82636 -10.82636 0.024163844 0.0433607 -0.017507666 0.046638499 -10.82636 0 479800 -10.82636 -10.82636 0.00079990496 0.010616128 -0.0022232588 -0.0059931539 -10.82636 0 479900 -10.82636 -10.82636 -0.0013505508 -0.019683039 -0.0093960918 0.025027479 -10.82636 0 480000 -10.82636 -10.82636 -0.00012218066 -0.00026313212 -0.00065772338 0.00055431352 -10.82636 0 480100 -10.82636 -10.82636 -3.0104281e-06 -5.6459974e-05 4.2245421e-05 5.1832681e-06 -10.82636 0 480200 -10.82636 -10.82636 1.9562145e-06 1.0149881e-08 -4.8455877e-06 1.0704081e-05 -10.82636 0 480212 -10.82636 -10.82636 3.3763127e-05 7.5794008e-05 7.711384e-06 1.7783989e-05 -10.82636 0 Loop time of 4.17107 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 = -10.8258466407 -10.8263598391 -10.8263598391 Force two-norm initial, final = 0.0816347 2.0634e-07 Force max component initial, final = 0.0791822 1.99193e-07 Final line search alpha, max atom move = 1 1.99193e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5744 | 3.5744 | 3.5744 | 0.0 | 85.70 Neigh | 0.072472 | 0.072472 | 0.072472 | 0.0 | 1.74 Comm | 0.13954 | 0.13954 | 0.13954 | 0.0 | 3.35 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.03 Other | | 0.3831 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480212 -10.832535 -10.832535 -8.7329538 3.094606 -1.1169369 -28.17653 -10.832535 0 480300 -10.832987 -10.832987 -1.6063342 -1.3642484 -1.935974 -1.5187801 -10.832987 0 480400 -10.832991 -10.832991 0.16307 0.11966877 0.11098467 0.25855657 -10.832991 0 480500 -10.832991 -10.832991 -0.00061889246 -0.00070969384 -0.00068491322 -0.00046207031 -10.832991 0 480600 -10.832991 -10.832991 -0.0013070161 -0.00046316819 -0.0023221688 -0.0011357112 -10.832991 0 480606 -10.832991 -10.832991 0.00013369214 0.00033319715 0.00027318717 -0.00020530789 -10.832991 0 Loop time of 2.47598 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 = -10.8325345674 -10.8329909997 -10.8329909997 Force two-norm initial, final = 0.0763371 1.55914e-06 Force max component initial, final = 0.0740612 8.75331e-07 Final line search alpha, max atom move = 1 8.75331e-07 Iterations, force evaluations = 394 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0097 | 2.0097 | 2.0097 | 0.0 | 81.17 Neigh | 0.093641 | 0.093641 | 0.093641 | 0.0 | 3.78 Comm | 0.072541 | 0.072541 | 0.072541 | 0.0 | 2.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.2991 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480606 -10.838264 -10.838264 -7.3359114 2.092523 -0.54920215 -23.551055 -10.838264 0 480700 -10.838577 -10.838577 -0.34708585 0.82238876 -0.33999399 -1.5236523 -10.838577 0 480800 -10.838582 -10.838582 -0.40753505 -0.51309643 -0.36499206 -0.34451664 -10.838582 0 480900 -10.838584 -10.838584 0.093460831 -0.034145031 0.2908219 0.023705624 -10.838584 0 481000 -10.838587 -10.838587 -0.0040315941 -0.013360257 -0.0057954167 0.0070608917 -10.838587 0 481100 -10.838587 -10.838587 -0.0011863397 -0.0012103258 -0.0013989997 -0.00094969362 -10.838587 0 481196 -10.838587 -10.838587 1.7796699e-06 3.1201759e-06 -1.0656623e-06 3.2844961e-06 -10.838587 0 Loop time of 3.73786 on 1 procs for 590 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 = -10.8382638347 -10.8385867628 -10.8385867628 Force two-norm initial, final = 0.0636837 1.71701e-08 Force max component initial, final = 0.06188 8.63074e-09 Final line search alpha, max atom move = 1 8.63074e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1313 | 3.1313 | 3.1313 | 0.0 | 83.77 Neigh | 0.16774 | 0.16774 | 0.16774 | 0.0 | 4.49 Comm | 0.064167 | 0.064167 | 0.064167 | 0.0 | 1.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.57 Other | | 0.353 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 481196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481196 -10.842206 -10.842206 -5.143907 0.45968804 0.16411446 -16.055523 -10.842206 0 481200 -10.842301 -10.842301 -5.1739028 -3.8990491 3.5191741 -15.141834 -10.842301 0 481300 -10.842352 -10.842352 0.22650497 0.15042186 -0.41546874 0.9445618 -10.842352 0 481400 -10.842357 -10.842357 0.061858338 0.4846004 -0.31243468 0.013409293 -10.842357 0 481500 -10.842358 -10.842358 0.09318521 0.24698565 0.10133251 -0.068762525 -10.842358 0 481600 -10.842359 -10.842359 0.12124533 -0.030202458 0.21673179 0.17720666 -10.842359 0 481700 -10.842359 -10.842359 -0.0081552641 -0.017818397 0.0026119965 -0.0092593917 -10.842359 0 481800 -10.842359 -10.842359 0.00076795217 -0.00087502897 0.0018148059 0.0013640796 -10.842359 0 481900 -10.842359 -10.842359 -0.00087893398 -0.0051523861 -0.00042608301 0.0029416672 -10.842359 0 482000 -10.842359 -10.842359 -0.0002493638 -0.00050742672 0.00023133521 -0.00047199987 -10.842359 0 482100 -10.842359 -10.842359 2.7499022e-05 6.5995206e-06 9.3828092e-05 -1.7930546e-05 -10.842359 0 482200 -10.842359 -10.842359 1.1361788e-05 1.6983979e-05 1.2659653e-06 1.5835422e-05 -10.842359 0 482253 -10.842359 -10.842359 -2.7797773e-09 -7.9265316e-09 3.6545023e-09 -4.0673027e-09 -10.842359 0 Loop time of 6.39121 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8422062785 -10.8423588848 -10.8423588848 Force two-norm initial, final = 0.0432971 7.27853e-10 Force max component initial, final = 0.0421728 1.54217e-10 Final line search alpha, max atom move = 0.5 7.71085e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4644 | 5.4644 | 5.4644 | 0.0 | 85.50 Neigh | 0.04709 | 0.04709 | 0.04709 | 0.0 | 0.74 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 2.70 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.35 Other | | 0.6846 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 482253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482253 -10.843682 -10.843682 -2.0999853 -1.4205417 1.1433312 -6.0227455 -10.843682 0 482300 -10.843708 -10.843708 -0.094072555 -0.11649103 -0.073581487 -0.092145144 -10.843708 0 482400 -10.843709 -10.843709 -0.16241264 -0.13238026 -0.21316864 -0.14168902 -10.843709 0 482500 -10.843709 -10.843709 -0.064867042 -0.080769522 -0.043817562 -0.070014042 -10.843709 0 482600 -10.843709 -10.843709 -0.059188379 -0.037344285 -0.062577583 -0.07764327 -10.843709 0 482700 -10.843709 -10.843709 0.030251361 0.047101911 -0.016722813 0.060374986 -10.843709 0 482800 -10.843709 -10.843709 -0.0060625074 -0.019292473 -0.0063025854 0.0074075363 -10.843709 0 482900 -10.843709 -10.843709 0.00079283162 -0.001716351 0.0019442464 0.0021505994 -10.843709 0 483000 -10.843709 -10.843709 -0.00043966038 0.00092872125 -0.00069260856 -0.0015550938 -10.843709 0 483059 -10.843709 -10.843709 -8.2847552e-05 0.00011554915 -0.0003231654 -4.0926409e-05 -10.843709 0 Loop time of 4.85941 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8436824262 -10.8437089304 -10.8437089304 Force two-norm initial, final = 0.0170307 9.14154e-07 Force max component initial, final = 0.0158167 8.48594e-07 Final line search alpha, max atom move = 1 8.48594e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1731 | 4.1731 | 4.1731 | 0.0 | 85.88 Neigh | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.05 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 3.27 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.03 Other | | 0.5232 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 483059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483059 -10.842452 -10.842452 1.4532594 -3.1753964 2.3425312 5.1926433 -10.842452 0 483100 -10.84247 -10.84247 0.022534718 -0.21809141 0.068908323 0.21678724 -10.84247 0 483200 -10.842471 -10.842471 -0.15688317 -0.15322142 -0.083355716 -0.23407236 -10.842471 0 483300 -10.842471 -10.842471 0.005215367 0.011302666 0.081803434 -0.077459999 -10.842471 0 483400 -10.842471 -10.842471 -0.10146653 -0.11723297 -0.14910598 -0.03806064 -10.842471 0 483500 -10.842471 -10.842471 -2.9537186e-06 0.00045429721 0.00045492754 -0.0009180859 -10.842471 0 483600 -10.842471 -10.842471 6.5727999e-05 -0.00023521199 0.00067754123 -0.00024514524 -10.842471 0 483700 -10.842471 -10.842471 0.00061643025 0.00059712948 -0.00019311271 0.001445274 -10.842471 0 483765 -10.842471 -10.842471 1.1565488e-07 3.0462629e-07 -1.9359994e-06 1.9783377e-06 -10.842471 0 Loop time of 4.2356 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8424516131 -10.8424714748 -10.8424714748 Force two-norm initial, final = 0.0174878 2.08851e-07 Force max component initial, final = 0.0136356 3.9181e-08 Final line search alpha, max atom move = 0.5 1.95905e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7207 | 3.7207 | 3.7207 | 0.0 | 87.84 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.03 Comm | 0.15913 | 0.15913 | 0.15913 | 0.0 | 3.76 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.03 Other | | 0.3531 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483765 -10.838871 -10.838871 4.74597 -4.5946693 3.4241404 15.408439 -10.838871 0 483800 -10.838992 -10.838992 -0.14506908 -0.2397932 0.037787028 -0.23320106 -10.838992 0 483900 -10.838998 -10.838998 0.0088397148 0.011502668 -0.013072709 0.028089185 -10.838998 0 484000 -10.838998 -10.838998 -0.036512912 -0.046929814 -0.074889568 0.012280646 -10.838998 0 484100 -10.838998 -10.838998 -0.0044009435 -0.0050522805 -0.003779752 -0.0043707982 -10.838998 0 484200 -10.838998 -10.838998 0.00020585254 0.0010070067 -0.00030398135 -8.5467688e-05 -10.838998 0 484300 -10.838998 -10.838998 -1.4020153e-05 0.00014099161 -0.00037692752 0.00019387545 -10.838998 0 484400 -10.838998 -10.838998 -2.1704736e-05 -3.7640947e-05 -2.9647185e-06 -2.4508543e-05 -10.838998 0 484500 -10.838998 -10.838998 -2.0411449e-07 -3.5643592e-07 3.9449747e-07 -6.5040503e-07 -10.838998 0 484600 -10.838998 -10.838998 -1.3275666e-07 -1.2772524e-06 5.4972884e-09 8.7348508e-07 -10.838998 0 484700 -10.838998 -10.838998 1.1111177e-07 2.436012e-07 2.5973976e-08 6.3760133e-08 -10.838998 0 484740 -10.838998 -10.838998 -1.3705996e-07 -6.2690658e-08 -2.4922514e-07 -9.9264077e-08 -10.838998 0 Loop time of 5.88157 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8388705626 -10.8389984647 -10.8389984647 Force two-norm initial, final = 0.0441452 8.18667e-10 Force max component initial, final = 0.0404639 6.54543e-10 Final line search alpha, max atom move = 1 6.54543e-10 Iterations, force evaluations = 975 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0182 | 5.0182 | 5.0182 | 0.0 | 85.32 Neigh | 0.004329 | 0.004329 | 0.004329 | 0.0 | 0.07 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 2.88 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.03 Other | | 0.6873 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 484740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484740 -10.833727 -10.833727 7.2046269 -5.4462554 4.1360158 22.92412 -10.833727 0 484800 -10.833992 -10.833992 -0.24927222 -0.79537492 0.61715001 -0.56959176 -10.833992 0 484900 -10.833996 -10.833996 0.036717806 0.069064461 0.11658483 -0.075495878 -10.833996 0 485000 -10.833997 -10.833997 0.0011397632 -0.0033908138 -0.0041478159 0.010957919 -10.833997 0 485100 -10.833997 -10.833997 0.0062259437 -0.0043933708 -0.0033321401 0.026403342 -10.833997 0 485200 -10.833997 -10.833997 0.0014437027 0.0011574717 0.0014110605 0.0017625758 -10.833997 0 485300 -10.833997 -10.833997 7.440673e-05 9.5706542e-05 0.00012822177 -7.0812276e-07 -10.833997 0 485400 -10.833997 -10.833997 3.1794012e-06 9.2118978e-06 7.2925975e-06 -6.9662915e-06 -10.833997 0 485446 -10.833997 -10.833997 -1.9777549e-09 1.3638772e-07 -1.4981192e-07 7.4909338e-09 -10.833997 0 Loop time of 4.25099 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8337272511 -10.8339966107 -10.8339966107 Force two-norm initial, final = 0.0642759 5.36685e-09 Force max component initial, final = 0.0602116 1.04451e-09 Final line search alpha, max atom move = 0.5 5.22256e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 82.59 Neigh | 0.046229 | 0.046229 | 0.046229 | 0.0 | 1.09 Comm | 0.26581 | 0.26581 | 0.26581 | 0.0 | 6.25 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.03 Other | | 0.4264 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 485446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485446 -10.827888 -10.827888 8.5544741 -5.7329834 4.376662 27.019744 -10.827888 0 485500 -10.828238 -10.828238 -0.68671533 -1.696849 0.90377249 -1.2670695 -10.828238 0 485600 -10.828253 -10.828253 -0.070976388 -0.00041992116 -0.19971017 -0.012799076 -10.828253 0 485700 -10.828253 -10.828253 -0.054899149 -0.11936173 0.035711547 -0.081047262 -10.828253 0 485800 -10.828253 -10.828253 -6.5086514e-06 4.0522314e-05 3.064746e-06 -6.3113015e-05 -10.828253 0 485900 -10.828253 -10.828253 -0.00030861679 -0.00032877043 -0.00025426448 -0.00034281546 -10.828253 0 486000 -10.828253 -10.828253 -6.570586e-05 -0.000301359 -5.7695111e-05 0.00016193653 -10.828253 0 486100 -10.828253 -10.828253 2.3802066e-07 2.2425431e-07 1.4652549e-07 3.4328216e-07 -10.828253 0 486152 -10.828253 -10.828253 8.4853983e-11 -6.5426934e-09 4.5615707e-09 2.2356846e-09 -10.828253 0 Loop time of 4.33857 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8278878173 -10.8282526392 -10.8282526392 Force two-norm initial, final = 0.0751578 5.16775e-10 Force max component initial, final = 0.0709885 1.06595e-10 Final line search alpha, max atom move = 0.5 5.32974e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6215 | 3.6215 | 3.6215 | 0.0 | 83.47 Neigh | 0.049748 | 0.049748 | 0.049748 | 0.0 | 1.15 Comm | 0.12814 | 0.12814 | 0.12814 | 0.0 | 2.95 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.50 Other | | 0.5171 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 486152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486152 -10.822055 -10.822055 8.8333122 -5.7847706 4.2220372 28.06267 -10.822055 0 486200 -10.822427 -10.822427 0.50967299 0.041779785 1.0246049 0.46263425 -10.822427 0 486300 -10.822441 -10.822441 -0.071746978 0.055198142 -0.056628253 -0.21381082 -10.822441 0 486400 -10.822442 -10.822442 0.044954069 0.016382659 -0.065954638 0.18443419 -10.822442 0 486500 -10.822442 -10.822442 -0.00048285262 0.032605701 0.058583639 -0.092637899 -10.822442 0 486600 -10.822442 -10.822442 0.0016112779 0.0017722758 0.00021065796 0.0028508999 -10.822442 0 486700 -10.822442 -10.822442 0.00020029749 0.0001528184 0.00039928339 4.8790693e-05 -10.822442 0 486788 -10.822442 -10.822442 6.6730338e-05 0.00028624788 0.00015344969 -0.00023950656 -10.822442 0 Loop time of 3.90969 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 = -10.8220552603 -10.822442068 -10.822442068 Force two-norm initial, final = 0.0778236 1.06494e-06 Force max component initial, final = 0.0737533 7.52688e-07 Final line search alpha, max atom move = 1 7.52688e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2549 | 3.2549 | 3.2549 | 0.0 | 83.25 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 0.80 Comm | 0.12108 | 0.12108 | 0.12108 | 0.0 | 3.10 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.042161 | 0.042161 | 0.042161 | 0.0 | 1.08 Other | | 0.4602 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 486788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486788 -10.816718 -10.816718 8.3153477 -5.5265388 3.7567599 26.715822 -10.816718 0 486800 -10.816993 -10.816993 0.61796945 0.52732237 1.610488 -0.28390207 -10.816993 0 486900 -10.817057 -10.817057 0.38544633 0.046019942 0.52167986 0.5886392 -10.817057 0 487000 -10.817062 -10.817062 -0.26313169 -0.24969562 -0.3266865 -0.21301294 -10.817062 0 487100 -10.817064 -10.817064 0.096353357 0.27543445 0.17298771 -0.15936209 -10.817064 0 487200 -10.817065 -10.817065 0.0731908 0.05510104 0.053692963 0.1107784 -10.817065 0 487300 -10.817065 -10.817065 -0.0017008567 -0.0038762278 -0.0040759149 0.0028495727 -10.817065 0 487400 -10.817065 -10.817065 -0.01470022 -0.010785191 -0.0099771873 -0.023338283 -10.817065 0 487500 -10.817065 -10.817065 0.00019357545 0.00024200434 0.00014303864 0.00019568335 -10.817065 0 487600 -10.817065 -10.817065 1.9446614e-05 1.0298531e-06 3.6030119e-05 2.1279869e-05 -10.817065 0 487700 -10.817065 -10.817065 4.2277766e-06 -2.7244014e-06 7.1282054e-06 8.2795258e-06 -10.817065 0 487800 -10.817065 -10.817065 -8.0211692e-06 3.5671509e-08 -1.5322357e-05 -8.7768226e-06 -10.817065 0 487900 -10.817065 -10.817065 -3.0190713e-08 -4.2473969e-07 2.2633612e-07 1.0783143e-07 -10.817065 0 487972 -10.817065 -10.817065 8.9803401e-10 -6.3301595e-09 -2.2642218e-08 3.1666479e-08 -10.817065 0 Loop time of 7.16041 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8167179591 -10.8170647174 -10.8170647174 Force two-norm initial, final = 0.0739775 1.07105e-10 Force max component initial, final = 0.0702388 8.32509e-11 Final line search alpha, max atom move = 1 8.32509e-11 Iterations, force evaluations = 1184 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1568 | 6.1568 | 6.1568 | 0.0 | 85.98 Neigh | 0.043272 | 0.043272 | 0.043272 | 0.0 | 0.60 Comm | 0.25033 | 0.25033 | 0.25033 | 0.0 | 3.50 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.03 Other | | 0.7073 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 487972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487972 -10.812154 -10.812154 7.2762154 -4.8210997 3.1129101 23.536836 -10.812154 0 488000 -10.812397 -10.812397 -0.31910554 -0.8531047 -0.17731581 0.073103883 -10.812397 0 488100 -10.812424 -10.812424 0.24937743 0.2111235 0.38098087 0.15602792 -10.812424 0 488200 -10.812424 -10.812424 -0.088898973 -0.13748676 -0.060988963 -0.068221192 -10.812424 0 488300 -10.812424 -10.812424 0.02968248 0.068527273 -0.029661736 0.050181904 -10.812424 0 488400 -10.812424 -10.812424 -0.00039700827 0.003404129 0.0020841219 -0.0066792757 -10.812424 0 488500 -10.812424 -10.812424 0.0093950349 0.011568642 0.013022896 0.0035935671 -10.812424 0 488533 -10.812424 -10.812424 0.00038235845 4.8745219e-05 0.00018947452 0.00090885562 -10.812424 0 Loop time of 3.41758 on 1 procs for 561 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 = -10.8121541775 -10.8124241716 -10.8124241716 Force two-norm initial, final = 0.0650796 2.48124e-06 Force max component initial, final = 0.0619028 2.39025e-06 Final line search alpha, max atom move = 1 2.39025e-06 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.872 | 2.872 | 2.872 | 0.0 | 84.04 Neigh | 0.043173 | 0.043173 | 0.043173 | 0.0 | 1.26 Comm | 0.077482 | 0.077482 | 0.077482 | 0.0 | 2.27 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.03 Other | | 0.4236 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 488533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488533 -10.808493 -10.808493 5.9087189 -3.8835751 2.4890765 19.120655 -10.808493 0 488600 -10.80867 -10.80867 -0.29833453 -0.54066817 -0.46399739 0.10966197 -10.80867 0 488700 -10.808673 -10.808673 -0.053882954 -0.077869112 -0.1746541 0.090874356 -10.808673 0 488800 -10.808674 -10.808674 -0.34114692 -0.43006784 -0.33442949 -0.25894344 -10.808674 0 488900 -10.808675 -10.808675 -0.19207486 -0.22152292 -0.15007868 -0.20462298 -10.808675 0 489000 -10.808675 -10.808675 -0.066999762 -0.065213178 -0.073788207 -0.061997901 -10.808675 0 489100 -10.808675 -10.808675 0.0021551164 0.0025805912 0.003334468 0.00055028994 -10.808675 0 489200 -10.808675 -10.808675 -0.0008211577 -0.0021295155 -0.0012675682 0.00093361061 -10.808675 0 489206 -10.808675 -10.808675 0.00081300941 0.00092751497 0.001106856 0.00040465726 -10.808675 0 Loop time of 4.07806 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 = -10.808493156 -10.8086752338 -10.8086752338 Force two-norm initial, final = 0.0528656 4.08973e-06 Force max component initial, final = 0.0503042 2.91267e-06 Final line search alpha, max atom move = 1 2.91267e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5911 | 3.5911 | 3.5911 | 0.0 | 88.06 Neigh | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.64 Comm | 0.065067 | 0.065067 | 0.065067 | 0.0 | 1.60 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.53 Other | | 0.3739 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 489206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489206 -10.805775 -10.805775 4.1311215 -3.3364357 1.7863743 13.943426 -10.805775 0 489300 -10.805876 -10.805876 0.12785334 0.13633033 0.40922821 -0.16199852 -10.805876 0 489400 -10.805876 -10.805876 0.02314644 0.013163561 0.02055086 0.0357249 -10.805876 0 489500 -10.805876 -10.805876 0.00084082886 -0.010229893 -0.030611328 0.043363707 -10.805876 0 489600 -10.805876 -10.805876 -0.013904975 0.0027001849 -0.020236055 -0.024179055 -10.805876 0 489700 -10.805876 -10.805876 -0.00040647711 -0.0032922509 -0.0070083044 0.009081124 -10.805876 0 489800 -10.805876 -10.805876 0.0063435059 0.0063955231 0.011829013 0.000805982 -10.805876 0 489900 -10.805876 -10.805876 -0.0017457764 -0.0019046161 0.00028714481 -0.0036198579 -10.805876 0 489916 -10.805876 -10.805876 9.7457352e-06 4.5742017e-06 1.50051e-05 9.6579036e-06 -10.805876 0 Loop time of 4.26139 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8057747948 -10.8058763224 -10.8058763224 Force two-norm initial, final = 0.0388696 3.09111e-07 Force max component initial, final = 0.0366934 5.89211e-08 Final line search alpha, max atom move = 0.5 2.94606e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6819 | 3.6819 | 3.6819 | 0.0 | 86.40 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 0.55 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 2.79 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.03 Other | | 0.4352 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 489916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489916 -10.80399 -10.80399 2.50948 -2.4932643 1.1448545 8.8768497 -10.80399 0 490000 -10.804032 -10.804032 0.41529077 0.3913193 0.27674885 0.57780414 -10.804032 0 490100 -10.804033 -10.804033 0.024875725 0.019926348 0.12109451 -0.066393683 -10.804033 0 490200 -10.804033 -10.804033 -0.020163227 -0.023364396 -0.04492339 0.0077981046 -10.804033 0 490300 -10.804034 -10.804034 0.016675523 0.020305209 0.0066347374 0.023086623 -10.804034 0 490400 -10.804034 -10.804034 0.001242149 0.001604813 0.00039582059 0.0017258135 -10.804034 0 490467 -10.804034 -10.804034 -5.293471e-05 -3.7012478e-06 -9.1000439e-05 -6.4102444e-05 -10.804034 0 Loop time of 3.34488 on 1 procs for 551 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 = -10.8039896648 -10.804033519 -10.804033519 Force two-norm initial, final = 0.0250288 4.84182e-07 Force max component initial, final = 0.0233647 2.39546e-07 Final line search alpha, max atom move = 1 2.39546e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.834 | 2.834 | 2.834 | 0.0 | 84.73 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 0.67 Comm | 0.060407 | 0.060407 | 0.060407 | 0.0 | 1.81 Output | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.62 Modify | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.64 Other | | 0.386 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 490467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490467 -10.803137 -10.803137 1.1625918 -1.2310617 0.56397915 4.1548581 -10.803137 0 490500 -10.803148 -10.803148 -0.010307431 -0.025985022 0.0077140451 -0.012651316 -10.803148 0 490600 -10.803148 -10.803148 0.014361709 0.0046018134 0.019625614 0.018857699 -10.803148 0 490700 -10.803148 -10.803148 -0.010656761 -0.028060765 -0.029786564 0.025877044 -10.803148 0 490800 -10.803148 -10.803148 -0.0053595029 -0.010102467 0.0010856531 -0.007061695 -10.803148 0 490869 -10.803148 -10.803148 0.00065248248 0.0011793101 0.0009493264 -0.00017118907 -10.803148 0 Loop time of 2.40794 on 1 procs for 402 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8031370668 -10.8031480962 -10.8031480962 Force two-norm initial, final = 0.0118146 4.01359e-06 Force max component initial, final = 0.0109373 3.10467e-06 Final line search alpha, max atom move = 1 3.10467e-06 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0897 | 2.0897 | 2.0897 | 0.0 | 86.78 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Comm | 0.055172 | 0.055172 | 0.055172 | 0.0 | 2.29 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.261 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 490869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490869 -10.803229 -10.803229 -0.286102 -0.12667637 -0.10745241 -0.62417721 -10.803229 0 490900 -10.80323 -10.80323 -0.00067210005 -0.0067690717 -0.0013038647 0.0060566363 -10.80323 0 491000 -10.80323 -10.80323 -0.024330638 -0.047681691 -0.0020251197 -0.023285103 -10.80323 0 491100 -10.80323 -10.80323 -0.00044644544 -0.0005700378 -0.00047670784 -0.00029259067 -10.80323 0 491155 -10.80323 -10.80323 -0.00010623626 -0.0005101047 -2.6053479e-05 0.00021744939 -10.80323 0 Loop time of 1.70124 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8032287748 -10.803229803 -10.803229803 Force two-norm initial, final = 0.00186649 1.53594e-06 Force max component initial, final = 0.00164319 1.34288e-06 Final line search alpha, max atom move = 1 1.34288e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 1.79 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.2101 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 491155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491155 -10.804265 -10.804265 -1.7569315 0.91188486 -0.78589639 -5.3967829 -10.804265 0 491200 -10.80428 -10.80428 0.0080581586 -0.34832983 0.30037727 0.072127035 -10.80428 0 491300 -10.80428 -10.80428 -0.013691218 -0.017080447 0.014600195 -0.038593402 -10.80428 0 491400 -10.80428 -10.80428 0.019832857 0.030756921 -0.028750323 0.057491973 -10.80428 0 491500 -10.80428 -10.80428 0.001440157 -0.0031432206 0.0090574822 -0.0015937907 -10.80428 0 491600 -10.80428 -10.80428 -0.0025301413 -0.0020453867 -0.0015836185 -0.0039614186 -10.80428 0 491700 -10.80428 -10.80428 -0.0083386224 -0.0068976335 -0.0095253395 -0.0085928943 -10.80428 0 491788 -10.80428 -10.80428 -0.00029189516 -0.00051302781 -0.00080260889 0.00043995122 -10.80428 0 Loop time of 3.79039 on 1 procs for 633 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 = -10.804265493 -10.8042801344 -10.8042801344 Force two-norm initial, final = 0.0148343 2.81973e-06 Force max component initial, final = 0.0142073 2.11276e-06 Final line search alpha, max atom move = 1 2.11276e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2439 | 3.2439 | 3.2439 | 0.0 | 85.58 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.06 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 3.71 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.017603 | 0.017603 | 0.017603 | 0.0 | 0.46 Other | | 0.3861 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 491788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491788 -10.806242 -10.806242 -3.1020609 2.0533363 -1.3696654 -9.9898535 -10.806242 0 491800 -10.806282 -10.806282 -0.40189169 0.99546562 -0.39559153 -1.8055492 -10.806282 0 491900 -10.806292 -10.806292 -0.13958758 -0.16069476 -0.071346796 -0.18672119 -10.806292 0 492000 -10.806292 -10.806292 -0.013809306 -0.019874074 -0.0041520612 -0.017401781 -10.806292 0 492100 -10.806292 -10.806292 -0.013249001 -0.034154288 0.016525871 -0.022118585 -10.806292 0 492200 -10.806292 -10.806292 -0.0073742791 -0.0056882257 -0.0072539473 -0.0091806643 -10.806292 0 492300 -10.806292 -10.806292 -8.8459276e-05 0.00022275133 -3.3260867e-05 -0.0004548683 -10.806292 0 492400 -10.806292 -10.806292 4.0328153e-06 5.8024279e-06 6.4055952e-06 -1.0957721e-07 -10.806292 0 492494 -10.806292 -10.806292 1.3153826e-10 -3.2316935e-09 4.4575671e-09 -8.3125878e-10 -10.806292 0 Loop time of 4.24294 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8062415552 -10.8062920851 -10.8062920851 Force two-norm initial, final = 0.0276118 3.96598e-10 Force max component initial, final = 0.0262966 7.46597e-11 Final line search alpha, max atom move = 0.5 3.73299e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7606 | 3.7606 | 3.7606 | 0.0 | 88.63 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.58 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 2.90 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.42 Other | | 0.3167 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 492494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492494 -10.809152 -10.809152 -4.4497619 2.9382357 -1.9538595 -14.333662 -10.809152 0 492500 -10.809223 -10.809223 -1.9572686 -1.7653718 -1.4019415 -2.7044927 -10.809223 0 492600 -10.809257 -10.809257 0.099351557 0.18621468 0.19090093 -0.079060935 -10.809257 0 492700 -10.809258 -10.809258 0.10570049 0.028814741 0.089450738 0.19883598 -10.809258 0 492800 -10.809258 -10.809258 0.035120853 -0.021236181 0.1271368 -0.00053806008 -10.809258 0 492900 -10.809259 -10.809259 -0.034798526 -0.08781258 -0.038478096 0.021895099 -10.809259 0 493000 -10.809259 -10.809259 -0.0048577749 -0.0075900967 0.0039407026 -0.010923931 -10.809259 0 493100 -10.809259 -10.809259 -0.0011229628 0.0010515981 -0.0019333562 -0.0024871304 -10.809259 0 493183 -10.809259 -10.809259 0.00029305606 0.00041445045 0.00068441894 -0.00021970121 -10.809259 0 Loop time of 4.17335 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8091522142 -10.8092586379 -10.8092586379 Force two-norm initial, final = 0.0396277 2.19119e-06 Force max component initial, final = 0.0377253 1.80103e-06 Final line search alpha, max atom move = 1 1.80103e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5626 | 3.5626 | 3.5626 | 0.0 | 85.36 Neigh | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.69 Comm | 0.13505 | 0.13505 | 0.13505 | 0.0 | 3.24 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.52 Other | | 0.4249 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 493183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493183 -10.812973 -10.812973 -5.7576191 3.5930854 -2.5207301 -18.345213 -10.812973 0 493200 -10.813128 -10.813128 -0.16906387 0.71304181 -0.79946159 -0.42077183 -10.813128 0 493300 -10.813148 -10.813148 0.1601404 0.31816224 0.015453021 0.14680592 -10.813148 0 493400 -10.81315 -10.81315 0.11011007 0.18337778 0.12162657 0.025325848 -10.81315 0 493500 -10.813151 -10.813151 0.075562792 -0.035991141 0.059459942 0.20321957 -10.813151 0 493600 -10.813151 -10.813151 0.12347231 0.24176011 -0.042213576 0.17087039 -10.813151 0 493700 -10.813151 -10.813151 0.032150557 0.049188983 0.013670664 0.033592024 -10.813151 0 493800 -10.813151 -10.813151 0.003175663 0.0051059168 0.0027723127 0.0016487595 -10.813151 0 493900 -10.813151 -10.813151 0.00057686536 0.00019985597 0.0010358854 0.00049485474 -10.813151 0 494000 -10.813151 -10.813151 0.00016555669 -0.00032182429 0.00059603335 0.000222461 -10.813151 0 494100 -10.813151 -10.813151 -0.0002051411 0.00038131844 -0.00090586298 -9.0878767e-05 -10.813151 0 494156 -10.813151 -10.813151 -8.6168778e-06 0.00030311281 -0.00027530625 -5.3657186e-05 -10.813151 0 Loop time of 5.84044 on 1 procs for 973 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 = -10.8129732413 -10.8131509904 -10.8131509904 Force two-norm initial, final = 0.0506545 1.35038e-06 Force max component initial, final = 0.0482733 7.97339e-07 Final line search alpha, max atom move = 1 7.97339e-07 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9775 | 4.9775 | 4.9775 | 0.0 | 85.23 Neigh | 0.048291 | 0.048291 | 0.048291 | 0.0 | 0.83 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 3.25 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.38 Other | | 0.6024 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 494156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494156 -10.817635 -10.817635 -6.7481994 4.492764 -2.9696172 -21.767745 -10.817635 0 494200 -10.817881 -10.817881 1.0902344 0.458497 3.5071137 -0.6949076 -10.817881 0 494300 -10.817887 -10.817887 0.060879277 0.27652554 -0.24422122 0.1503335 -10.817887 0 494400 -10.817888 -10.817888 -0.076658786 -0.082245306 -0.13082886 -0.016902187 -10.817888 0 494500 -10.817889 -10.817889 0.071607404 -0.004405192 0.10665684 0.11257056 -10.817889 0 494600 -10.817889 -10.817889 -0.0065140008 -0.018585443 0.028343383 -0.029299942 -10.817889 0 494700 -10.817889 -10.817889 -0.00028398324 -0.00038633138 -0.0010717767 0.0006061584 -10.817889 0 494800 -10.817889 -10.817889 0.0001405051 0.0002468793 0.00035033092 -0.00017569492 -10.817889 0 494862 -10.817889 -10.817889 -2.1167967e-09 -4.5828009e-07 -2.4296987e-07 6.9489957e-07 -10.817889 0 Loop time of 4.28026 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8176346778 -10.8178887008 -10.8178887008 Force two-norm initial, final = 0.0602171 2.09063e-08 Force max component initial, final = 0.057264 4.37696e-09 Final line search alpha, max atom move = 0.5 2.18848e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7147 | 3.7147 | 3.7147 | 0.0 | 86.79 Neigh | 0.029934 | 0.029934 | 0.029934 | 0.0 | 0.70 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 2.98 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.03 Other | | 0.4064 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 494862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494862 -10.822992 -10.822992 -7.5944905 4.9887151 -3.4532642 -24.318923 -10.822992 0 494900 -10.823289 -10.823289 0.6037608 1.4579133 -1.1016649 1.4550341 -10.823289 0 495000 -10.823305 -10.823305 0.12085486 0.49353534 0.46386176 -0.59483252 -10.823305 0 495100 -10.82331 -10.82331 -0.21057231 -0.35540053 0.080397902 -0.3567143 -10.82331 0 495200 -10.823312 -10.823312 -0.26629078 0.0068997356 -0.27311174 -0.53266034 -10.823312 0 495300 -10.823314 -10.823314 -0.041140488 0.0018232417 -0.037718629 -0.087526077 -10.823314 0 495400 -10.823314 -10.823314 -0.0049444874 -0.0049036071 -0.0013581468 -0.0085717083 -10.823314 0 495500 -10.823314 -10.823314 -0.00016132947 8.8555307e-05 -0.00011539928 -0.00045714444 -10.823314 0 495600 -10.823314 -10.823314 -1.3553329e-05 -1.663908e-05 -6.1764601e-06 -1.7844445e-05 -10.823314 0 495667 -10.823314 -10.823314 -3.5185866e-07 -1.138374e-07 3.7099802e-07 -1.3127366e-06 -10.823314 0 Loop time of 4.88009 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8229922789 -10.8233139073 -10.8233139073 Force two-norm initial, final = 0.0673141 5.79007e-09 Force max component initial, final = 0.0639554 3.45249e-09 Final line search alpha, max atom move = 1 3.45249e-09 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0544 | 4.0544 | 4.0544 | 0.0 | 83.08 Neigh | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.95 Comm | 0.23717 | 0.23717 | 0.23717 | 0.0 | 4.86 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.03 Other | | 0.5403 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 495667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495667 -10.82877 -10.82877 -8.080508 5.0028646 -3.8288565 -25.415532 -10.82877 0 495700 -10.829108 -10.829108 -0.13766032 -0.064489193 -0.4131269 0.064635133 -10.829108 0 495800 -10.829127 -10.829127 -0.053101 -0.035455522 -0.067544221 -0.056303256 -10.829127 0 495900 -10.829127 -10.829127 0.020293887 0.0023777723 0.002959317 0.055544572 -10.829127 0 496000 -10.829127 -10.829127 0.0074408826 0.025687465 0.020006234 -0.023371052 -10.829127 0 496100 -10.829127 -10.829127 -0.019731466 -0.018334568 -0.014722189 -0.026137639 -10.829127 0 496200 -10.829127 -10.829127 9.3566749e-05 0.00022252563 2.8736124e-05 2.9438493e-05 -10.829127 0 496300 -10.829127 -10.829127 -9.3724596e-06 -8.9786831e-06 -1.7319056e-05 -1.8196396e-06 -10.829127 0 496379 -10.829127 -10.829127 2.350686e-06 1.621319e-06 1.9824719e-06 3.4482671e-06 -10.829127 0 Loop time of 4.28815 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 = -10.8287699177 -10.8291269198 -10.8291269198 Force two-norm initial, final = 0.0703445 1.14069e-08 Force max component initial, final = 0.0668166 9.06593e-09 Final line search alpha, max atom move = 1 9.06593e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8606 | 3.8606 | 3.8606 | 0.0 | 90.03 Neigh | 0.066717 | 0.066717 | 0.066717 | 0.0 | 1.56 Comm | 0.1279 | 0.1279 | 0.1279 | 0.0 | 2.98 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.51 Other | | 0.2109 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 496379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496379 -10.834493 -10.834493 -7.8278833 4.9439379 -3.9337978 -24.49379 -10.834493 0 496400 -10.83479 -10.83479 1.9350857 1.8785315 -0.25405657 4.180782 -10.83479 0 496500 -10.834829 -10.834829 0.10498655 0.068376323 0.091788879 0.15479444 -10.834829 0 496600 -10.834829 -10.834829 0.019334968 0.0099407082 0.016318046 0.031746151 -10.834829 0 496700 -10.834829 -10.834829 0.00068118839 0.00085078999 0.00072091524 0.00047185993 -10.834829 0 496701 -10.834829 -10.834829 -1.244028e-05 -0.00020888503 -0.00013883033 0.00031039452 -10.834829 0 Loop time of 2.0244 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.834492977 -10.8348290036 -10.8348290036 Force two-norm initial, final = 0.0679668 1.41772e-06 Force max component initial, final = 0.064371 8.15793e-07 Final line search alpha, max atom move = 1 8.15793e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6304 | 1.6304 | 1.6304 | 0.0 | 80.54 Neigh | 0.088246 | 0.088246 | 0.088246 | 0.0 | 4.36 Comm | 0.094261 | 0.094261 | 0.094261 | 0.0 | 4.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.03 Other | | 0.2107 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 496701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496701 -10.839491 -10.839491 -6.6282043 4.8115843 -3.7353459 -20.960851 -10.839491 0 496800 -10.839737 -10.839737 0.31611703 -0.40954344 0.43057026 0.92732427 -10.839737 0 496900 -10.839739 -10.839739 0.011857135 -0.092077129 0.083512754 0.04413578 -10.839739 0 497000 -10.839739 -10.839739 -0.037232465 -0.1271282 0.016880829 -0.0014500265 -10.839739 0 497100 -10.839739 -10.839739 -0.0038295232 -0.01702584 -0.019544012 0.025081283 -10.839739 0 497200 -10.839739 -10.839739 -0.00029424494 0.0017056693 0.0019639871 -0.0045523913 -10.839739 0 497291 -10.839739 -10.839739 -0.0012078612 -0.001300124 -0.0013439644 -0.00097949529 -10.839739 0 Loop time of 3.58231 on 1 procs for 590 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 = -10.8394911823 -10.8397394134 -10.8397394134 Force two-norm initial, final = 0.0586396 5.57733e-06 Force max component initial, final = 0.0550684 3.53029e-06 Final line search alpha, max atom move = 1 3.53029e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0033 | 3.0033 | 3.0033 | 0.0 | 83.84 Neigh | 0.051214 | 0.051214 | 0.051214 | 0.0 | 1.43 Comm | 0.14002 | 0.14002 | 0.14002 | 0.0 | 3.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.60 Other | | 0.366 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497291 -10.842952 -10.842952 -4.4784049 4.1792345 -3.2016713 -14.412778 -10.842952 0 497300 -10.843032 -10.843032 -0.76478381 -0.39900406 0.02352311 -1.9188705 -10.843032 0 497400 -10.843068 -10.843068 0.052215337 0.54811299 -0.15079686 -0.24067012 -10.843068 0 497500 -10.84307 -10.84307 0.050483443 0.107462 -0.10884288 0.15283121 -10.84307 0 497600 -10.84307 -10.84307 -0.036854849 -0.065371342 -0.053275986 0.0080827811 -10.84307 0 497700 -10.84307 -10.84307 0.006509932 0.0050067523 0.0028871117 0.011635932 -10.84307 0 497800 -10.84307 -10.84307 0.011896467 0.0081097217 0.0070497392 0.020529941 -10.84307 0 497900 -10.84307 -10.84307 0.00046270065 -0.00032453664 -0.00087931135 0.0025919499 -10.84307 0 497991 -10.84307 -10.84307 6.5391354e-06 1.1459779e-05 1.5218196e-05 -7.0605681e-06 -10.84307 0 Loop time of 4.2218 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 = -10.8429515424 -10.8430704193 -10.8430704193 Force two-norm initial, final = 0.0411939 7.0207e-08 Force max component initial, final = 0.0378553 3.99675e-08 Final line search alpha, max atom move = 1 3.99675e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5139 | 3.5139 | 3.5139 | 0.0 | 83.23 Neigh | 0.0063407 | 0.0063407 | 0.0063407 | 0.0 | 0.15 Comm | 0.086373 | 0.086373 | 0.086373 | 0.0 | 2.05 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.03 Other | | 0.6136 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 497991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497991 -10.844104 -10.844104 -1.3693913 3.0124998 -2.3052582 -4.8154154 -10.844104 0 498000 -10.844117 -10.844117 -0.88982713 0.99613165 -2.2819894 -1.3836236 -10.844117 0 498100 -10.844122 -10.844122 0.036348952 0.0016206356 0.028487958 0.078938263 -10.844122 0 498200 -10.844122 -10.844122 -0.0069713079 -0.0095994138 -0.0010396523 -0.010274858 -10.844122 0 498300 -10.844122 -10.844122 0.0048153067 0.0013783631 0.0051653918 0.0079021651 -10.844122 0 498400 -10.844122 -10.844122 -0.0012141676 -0.0027519352 -0.0013648555 0.00047428794 -10.844122 0 498427 -10.844122 -10.844122 5.0987302e-05 5.5662906e-05 0.00030300262 -0.00020570362 -10.844122 0 Loop time of 2.58968 on 1 procs for 436 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 = -10.8441039768 -10.8441222237 -10.8441222237 Force two-norm initial, final = 0.0164376 1.78455e-06 Force max component initial, final = 0.0126456 7.95713e-07 Final line search alpha, max atom move = 1 7.95713e-07 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0186 | 2.0186 | 2.0186 | 0.0 | 77.95 Neigh | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.08 Comm | 0.056135 | 0.056135 | 0.056135 | 0.0 | 2.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.5119 | | | 19.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 498427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498427 -10.842529 -10.842529 2.32575 1.4008095 -1.1546976 6.7311379 -10.842529 0 498500 -10.842558 -10.842558 -0.077578274 -0.054657072 -0.066838009 -0.11123974 -10.842558 0 498600 -10.842558 -10.842558 -0.035885671 -0.049579982 -0.11527405 0.057197022 -10.842558 0 498700 -10.842558 -10.842558 -0.047932493 0.032612744 -0.026198803 -0.15021142 -10.842558 0 498800 -10.842559 -10.842559 -0.0086345072 -0.042417024 -0.1376602 0.1541737 -10.842559 0 498900 -10.842559 -10.842559 0.010047441 0.00053134689 -0.0060885854 0.035699562 -10.842559 0 499000 -10.842559 -10.842559 0.0024193604 0.014118064 0.0025349003 -0.0093948829 -10.842559 0 499100 -10.842559 -10.842559 7.3895297e-05 -0.020586519 0.010299056 0.010509149 -10.842559 0 499200 -10.842559 -10.842559 -0.0001209767 -0.00056501166 -0.0012249494 0.0014270309 -10.842559 0 499300 -10.842559 -10.842559 3.0693642e-05 -2.0161108e-05 -2.4413289e-05 0.00013665532 -10.842559 0 499400 -10.842559 -10.842559 1.5904417e-07 7.8841308e-08 1.1019883e-07 2.8809237e-07 -10.842559 0 499483 -10.842559 -10.842559 -1.095508e-08 -3.2136612e-09 -1.3769259e-08 -1.5882319e-08 -10.842559 0 Loop time of 6.29533 on 1 procs for 1056 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8425289364 -10.842558703 -10.842558703 Force two-norm initial, final = 0.0188413 6.23205e-11 Force max component initial, final = 0.0176755 4.17049e-11 Final line search alpha, max atom move = 0.5 2.08524e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2949 | 5.2949 | 5.2949 | 0.0 | 84.11 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 0.36 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 2.34 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.03 Other | | 0.8277 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499483 -10.838404 -10.838404 5.7923011 -0.53868727 -0.051561067 17.967152 -10.838404 0 499500 -10.83855 -10.83855 -3.6570263 -5.8357329 0.43699817 -5.572344 -10.83855 0 499600 -10.838573 -10.838573 -0.035296105 -0.045092633 -0.0078989146 -0.052896768 -10.838573 0 499700 -10.838573 -10.838573 -0.0051349326 0.027340305 -0.022409815 -0.020335288 -10.838573 0 499749 -10.838573 -10.838573 -0.00067023921 -0.0012413633 -0.00044977549 -0.00031957886 -10.838573 0 Loop time of 1.61385 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8384043282 -10.8385728245 -10.8385728245 Force two-norm initial, final = 0.048409 4.39055e-06 Force max component initial, final = 0.0471843 3.26095e-06 Final line search alpha, max atom move = 1 3.26095e-06 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 80.63 Neigh | 0.025616 | 0.025616 | 0.025616 | 0.0 | 1.59 Comm | 0.099294 | 0.099294 | 0.099294 | 0.0 | 6.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.03 Other | | 0.1871 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499749 -10.832431 -10.832431 8.4569919 -2.3728799 0.83417548 26.90968 -10.832431 0 499800 -10.832783 -10.832783 -0.12883673 -0.087778912 0.2026174 -0.50134868 -10.832783 0 499900 -10.832791 -10.832791 0.032838658 0.054212987 0.060938551 -0.016635565 -10.832791 0 500000 -10.832791 -10.832791 0.0126789 -0.0053025449 -0.013978693 0.057317938 -10.832791 0 500100 -10.832791 -10.832791 -0.0068247058 -0.0047114571 -0.0038059658 -0.011956695 -10.832791 0 500200 -10.832791 -10.832791 -0.0057790829 -0.00077600294 0.0012851013 -0.017846347 -10.832791 0 500300 -10.832791 -10.832791 -0.0005996944 -3.4331201e-05 -0.0010840057 -0.0006807463 -10.832791 0 500400 -10.832791 -10.832791 -0.00013516684 -9.096292e-05 -0.00024371847 -7.0819115e-05 -10.832791 0 500460 -10.832791 -10.832791 1.1438413e-07 8.2841e-08 -3.5808932e-06 3.8412045e-06 -10.832791 0 Loop time of 4.2738 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8324313601 -10.8327910697 -10.8327910697 Force two-norm initial, final = 0.0727285 2.96387e-08 Force max component initial, final = 0.0706834 1.00887e-08 Final line search alpha, max atom move = 0.5 5.04437e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5202 | 3.5202 | 3.5202 | 0.0 | 82.37 Neigh | 0.026998 | 0.026998 | 0.026998 | 0.0 | 0.63 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 6.89 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.03 Other | | 0.4305 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 500460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500460 -10.82551 -10.82551 10.212779 -3.5388611 1.5216352 32.655563 -10.82551 0 500500 -10.825993 -10.825993 0.28855717 0.18592134 0.29097293 0.38877723 -10.825993 0 500600 -10.826019 -10.826019 -0.16305843 0.06320624 -0.59011902 0.037737482 -10.826019 0 500700 -10.826021 -10.826021 -0.063575719 -0.17676339 -0.015798186 0.001834424 -10.826021 0 500800 -10.826022 -10.826022 0.068503282 -0.012229867 0.13477457 0.082965144 -10.826022 0 500900 -10.826022 -10.826022 -0.0032915943 0.012998068 -0.018554115 -0.0043187362 -10.826022 0 500990 -10.826022 -10.826022 0.0001245815 0.00032717369 0.00030661054 -0.00026003972 -10.826022 0 Loop time of 3.22802 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 = -10.8255095965 -10.8260216753 -10.8260216753 Force two-norm initial, final = 0.0884362 1.98008e-06 Force max component initial, final = 0.0858029 8.60126e-07 Final line search alpha, max atom move = 1 8.60126e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7009 | 2.7009 | 2.7009 | 0.0 | 83.67 Neigh | 0.053602 | 0.053602 | 0.053602 | 0.0 | 1.66 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 3.65 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.03 Other | | 0.3546 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 500990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500990 -10.818439 -10.818439 10.977138 -4.0186968 1.9520784 34.998034 -10.818439 0 501000 -10.818896 -10.818896 3.6826096 -0.71836876 6.7892621 4.9769354 -10.818896 0 501100 -10.819012 -10.819012 0.27053961 0.13181318 0.45630236 0.22350328 -10.819012 0 501200 -10.819014 -10.819014 -0.056542524 0.040906709 -0.22601178 0.015477497 -10.819014 0 501300 -10.819014 -10.819014 -0.0072706242 -0.016950074 0.039942026 -0.044803825 -10.819014 0 501400 -10.819014 -10.819014 0.067732448 0.14108325 -0.078788745 0.14090284 -10.819014 0 501500 -10.819014 -10.819014 0.0085017694 0.013479003 0.0034584567 0.0085678481 -10.819014 0 501600 -10.819014 -10.819014 0.00063876744 0.00099095057 0.00090150575 2.3845998e-05 -10.819014 0 501681 -10.819014 -10.819014 0.00041417191 0.00035817729 0.00080776218 7.6576259e-05 -10.819014 0 Loop time of 4.1723 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8184392433 -10.8190140885 -10.8190140885 Force two-norm initial, final = 0.094853 2.58489e-06 Force max component initial, final = 0.0919938 2.12401e-06 Final line search alpha, max atom move = 1 2.12401e-06 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5719 | 3.5719 | 3.5719 | 0.0 | 85.61 Neigh | 0.087213 | 0.087213 | 0.087213 | 0.0 | 2.09 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 3.05 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.52 Other | | 0.3638 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 501681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501681 -10.815985 -10.815985 4.3720476 0.84794928 -1.9504678 14.218661 -10.815985 0 501700 -10.816076 -10.816076 -0.058899275 0.0040011557 -0.16274292 -0.017956064 -10.816076 0 501800 -10.816083 -10.816083 -0.24621396 -0.077987977 -0.36746057 -0.29319332 -10.816083 0 501900 -10.816086 -10.816086 -0.11853984 -0.10191186 -0.16636863 -0.087339025 -10.816086 0 502000 -10.816087 -10.816087 -0.11674788 -0.18738866 -0.046486474 -0.1163685 -10.816087 0 502100 -10.816088 -10.816088 0.0023832726 0.0032010092 -0.032827464 0.036776272 -10.816088 0 502200 -10.816088 -10.816088 0.00069819835 -0.0021557591 0.0013611109 0.0028892433 -10.816088 0 502300 -10.816088 -10.816088 3.2622997e-05 6.1271392e-05 -2.4189757e-05 6.0787355e-05 -10.816088 0 502400 -10.816088 -10.816088 -4.2150866e-08 -2.7712101e-07 -1.0228016e-07 2.5294857e-07 -10.816088 0 502500 -10.816088 -10.816088 4.7077331e-09 5.2371514e-08 1.7747242e-08 -5.5995557e-08 -10.816088 0 502530 -10.816088 -10.816088 1.9480935e-07 5.9633834e-07 2.927713e-07 -3.0468159e-07 -10.816088 0 Loop time of 5.06952 on 1 procs for 849 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 = -10.8159853203 -10.8160880635 -10.8160880635 Force two-norm initial, final = 0.0386917 1.9247e-09 Force max component initial, final = 0.0373907 1.56847e-09 Final line search alpha, max atom move = 1 1.56847e-09 Iterations, force evaluations = 849 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3797 | 4.3797 | 4.3797 | 0.0 | 86.39 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 0.38 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 2.21 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.03 Other | | 0.5564 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 502530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502530 -10.808687 -10.808687 11.121298 -3.8277009 1.6068735 35.58472 -10.808687 0 502600 -10.809261 -10.809261 -0.3056065 -0.040454483 -0.057977891 -0.81838712 -10.809261 0 502700 -10.80927 -10.80927 0.071312061 0.082381397 0.10731376 0.024241029 -10.80927 0 502800 -10.80927 -10.80927 0.018636116 0.0046089295 0.022725514 0.028573904 -10.80927 0 502900 -10.80927 -10.80927 0.001371689 -9.502007e-05 0.0058691445 -0.0016590575 -10.80927 0 503000 -10.80927 -10.80927 0.00017568285 0.00013178695 9.3978567e-05 0.00030128303 -10.80927 0 503070 -10.80927 -10.80927 -1.7496846e-05 -9.0434434e-06 1.8806326e-05 -6.225342e-05 -10.80927 0 Loop time of 3.27439 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8086868904 -10.8092698039 -10.8092698039 Force two-norm initial, final = 0.0962928 2.41356e-07 Force max component initial, final = 0.0935944 1.63731e-07 Final line search alpha, max atom move = 1 1.63731e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.666 | 2.666 | 2.666 | 0.0 | 81.42 Neigh | 0.052467 | 0.052467 | 0.052467 | 0.0 | 1.60 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 5.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.03 Other | | 0.3758 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503070 -10.802753 -10.802753 10.040958 -3.8674632 1.633874 32.356463 -10.802753 0 503100 -10.803192 -10.803192 3.4843102 1.4165167 3.0270301 6.0093839 -10.803192 0 503200 -10.803228 -10.803228 0.28004394 1.5823567 -1.2969203 0.55469546 -10.803228 0 503300 -10.803234 -10.803234 0.02434722 -0.18775724 0.099002179 0.16179672 -10.803234 0 503400 -10.803234 -10.803234 -0.00058358894 0.10907451 -0.018462588 -0.092362691 -10.803234 0 503500 -10.803234 -10.803234 0.0020161019 0.00010833124 0.0041178141 0.0018221602 -10.803234 0 503600 -10.803234 -10.803234 0.0036545953 -0.0050684979 0.015508047 0.00052423688 -10.803234 0 503700 -10.803234 -10.803234 0.00032980235 0.00061527964 0.0004447607 -7.0633305e-05 -10.803234 0 503776 -10.803234 -10.803234 -1.2947902e-08 -1.8673093e-07 6.6153019e-07 -5.1364297e-07 -10.803234 0 Loop time of 4.31148 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8027530622 -10.8032344897 -10.8032344897 Force two-norm initial, final = 0.0876725 3.36736e-08 Force max component initial, final = 0.0851435 8.3265e-09 Final line search alpha, max atom move = 0.5 4.16325e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5404 | 3.5404 | 3.5404 | 0.0 | 82.12 Neigh | 0.11599 | 0.11599 | 0.11599 | 0.0 | 2.69 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 3.83 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.017713 | 0.017713 | 0.017713 | 0.0 | 0.41 Other | | 0.4718 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 503776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503776 -10.797786 -10.797786 8.6599709 -3.5177996 1.5073234 27.990389 -10.797786 0 503800 -10.798108 -10.798108 -0.25077916 -0.085821192 0.65215984 -1.3186761 -10.798108 0 503900 -10.798148 -10.798148 0.0099198471 -0.016886029 0.10107683 -0.05443126 -10.798148 0 504000 -10.798148 -10.798148 0.02447716 -0.0034144111 -0.012805004 0.089650896 -10.798148 0 504100 -10.798148 -10.798148 -0.015977225 -0.02465718 -0.018687959 -0.0045865357 -10.798148 0 504200 -10.798148 -10.798148 0.01749865 0.047214309 0.0026254355 0.0026562066 -10.798148 0 504300 -10.798148 -10.798148 4.9937429e-05 9.9586385e-05 -9.0970819e-05 0.00014119672 -10.798148 0 504400 -10.798148 -10.798148 -1.2686778e-05 -2.5589853e-05 -1.4185939e-05 1.7154597e-06 -10.798148 0 504468 -10.798148 -10.798148 -5.1316911e-07 -1.932748e-07 -5.6278285e-07 -7.8344966e-07 -10.798148 0 Loop time of 4.21537 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 = -10.7977858919 -10.7981483026 -10.7981483026 Force two-norm initial, final = 0.075901 4.17819e-09 Force max component initial, final = 0.0736872 2.06248e-09 Final line search alpha, max atom move = 1 2.06248e-09 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6335 | 3.6335 | 3.6335 | 0.0 | 86.20 Neigh | 0.031334 | 0.031334 | 0.031334 | 0.0 | 0.74 Comm | 0.082492 | 0.082492 | 0.082492 | 0.0 | 1.96 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.03 Other | | 0.4664 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504468 -10.793803 -10.793803 6.7717581 -3.3450285 1.1011372 22.559165 -10.793803 0 504500 -10.794018 -10.794018 0.58202451 0.28354236 1.0255674 0.43696379 -10.794018 0 504600 -10.794034 -10.794034 -0.17985369 -0.70040346 0.51929168 -0.3584493 -10.794034 0 504700 -10.794041 -10.794041 -0.015335978 0.036321257 0.37217882 -0.45450801 -10.794041 0 504800 -10.794043 -10.794043 0.15623964 0.4102741 -0.036985049 0.095429875 -10.794043 0 504900 -10.794045 -10.794045 -0.02083762 -0.0011996746 -0.060585377 -0.00072780845 -10.794045 0 505000 -10.794045 -10.794045 -0.00060460829 -0.00066553302 -0.0022008976 0.0010526057 -10.794045 0 505100 -10.794045 -10.794045 -7.2366448e-05 -0.00019346198 5.5146612e-05 -7.8783978e-05 -10.794045 0 505169 -10.794045 -10.794045 1.3445913e-06 1.8328387e-06 -6.7263523e-06 8.9272875e-06 -10.794045 0 Loop time of 4.2385 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7938034296 -10.794044945 -10.794044945 Force two-norm initial, final = 0.0613664 5.08437e-08 Force max component initial, final = 0.0594127 2.3511e-08 Final line search alpha, max atom move = 1 2.3511e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6583 | 3.6583 | 3.6583 | 0.0 | 86.31 Neigh | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.58 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 2.42 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.03 Other | | 0.4511 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505169 -10.790741 -10.790741 4.8878436 -2.961821 0.68597615 16.939376 -10.790741 0 505200 -10.790873 -10.790873 0.11893921 0.15667351 -0.10071604 0.30086016 -10.790873 0 505300 -10.790882 -10.790882 -0.49066292 -0.52563625 -0.60102473 -0.34532778 -10.790882 0 505400 -10.790882 -10.790882 0.014907805 0.034550535 0.012666779 -0.0024938992 -10.790882 0 505500 -10.790882 -10.790882 0.00044638439 -0.0064541536 -0.0085932772 0.016386584 -10.790882 0 505600 -10.790882 -10.790882 -0.00013272943 -0.00013710549 -0.00010036914 -0.00016071365 -10.790882 0 505616 -10.790882 -10.790882 0.0006892497 -8.9431095e-05 0.00074542268 0.0014117575 -10.790882 0 Loop time of 2.68694 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 = -10.7907409094 -10.79088238 -10.79088238 Force two-norm initial, final = 0.0462888 4.223e-06 Force max component initial, final = 0.0446266 3.71922e-06 Final line search alpha, max atom move = 1 3.71922e-06 Iterations, force evaluations = 447 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2261 | 2.2261 | 2.2261 | 0.0 | 82.85 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 0.92 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 4.24 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.3211 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 505616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505616 -10.788561 -10.788561 3.3678025 -2.0178183 0.44035306 11.680873 -10.788561 0 505700 -10.78863 -10.78863 -0.0061434853 -0.062957174 -0.34041718 0.3849439 -10.78863 0 505800 -10.788631 -10.788631 0.024857589 0.10399268 0.085269502 -0.11468941 -10.788631 0 505900 -10.788631 -10.788631 -0.00042444578 -0.064182495 0.015911395 0.046997763 -10.788631 0 506000 -10.788632 -10.788632 0.11572182 0.12626693 0.1095789 0.11131964 -10.788632 0 506100 -10.788632 -10.788632 -0.0019017071 -0.0014251277 -0.001711077 -0.0025689166 -10.788632 0 506200 -10.788632 -10.788632 0.0011580911 0.00096896233 0.001246977 0.0012583339 -10.788632 0 506293 -10.788632 -10.788632 -3.1995617e-06 -1.1903243e-06 -5.6873165e-07 -7.8396293e-06 -10.788632 0 Loop time of 4.0968 on 1 procs for 677 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 = -10.7885610882 -10.7886316336 -10.7886316336 Force two-norm initial, final = 0.0319415 2.72457e-08 Force max component initial, final = 0.0307806 2.06584e-08 Final line search alpha, max atom move = 1 2.06584e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3666 | 3.3666 | 3.3666 | 0.0 | 82.18 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.58 Comm | 0.17511 | 0.17511 | 0.17511 | 0.0 | 4.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.53 Other | | 0.5095 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506293 -10.787267 -10.787267 1.836204 -1.2206716 0.19212609 6.5371574 -10.787267 0 506300 -10.787283 -10.787283 -0.276011 -0.29068178 -0.31614103 -0.2212102 -10.787283 0 506400 -10.787291 -10.787291 0.016261823 -0.1738649 0.14224957 0.080400791 -10.787291 0 506500 -10.787291 -10.787291 -0.011232316 -0.028573385 -0.013335438 0.008211875 -10.787291 0 506600 -10.787291 -10.787291 -6.4684818e-05 0.00028137045 -0.00011945621 -0.0003559687 -10.787291 0 506648 -10.787291 -10.787291 -8.7285924e-07 1.8572001e-07 -1.6150823e-06 -1.1892155e-06 -10.787291 0 Loop time of 2.12007 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7872666715 -10.7872910532 -10.7872910532 Force two-norm initial, final = 0.0179602 1.52163e-07 Force max component initial, final = 0.0172292 3.56183e-08 Final line search alpha, max atom move = 0.5 1.78092e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 85.17 Neigh | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.10 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 5.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.1969 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506648 -10.786872 -10.786872 0.37574196 -0.48474232 0.009770665 1.6021975 -10.786872 0 506700 -10.786875 -10.786875 -0.11673435 -0.25190847 -0.17207199 0.073777394 -10.786875 0 506800 -10.786875 -10.786875 0.00094827293 0.012605988 0.0062543693 -0.016015538 -10.786875 0 506900 -10.786875 -10.786875 0.025924447 0.034941637 -0.015441046 0.05827275 -10.786875 0 507000 -10.786875 -10.786875 2.7498379e-05 0.00021205424 0.00018905326 -0.00031861236 -10.786875 0 507038 -10.786875 -10.786875 9.0524186e-05 0.00042937257 0.00022145408 -0.00037925409 -10.786875 0 Loop time of 2.31014 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7868724465 -10.7868753153 -10.7868753153 Force two-norm initial, final = 0.00462414 1.98201e-06 Force max component initial, final = 0.00422314 1.13179e-06 Final line search alpha, max atom move = 1 1.13179e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8456 | 1.8456 | 1.8456 | 0.0 | 79.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 4.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.3522 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507038 -10.787389 -10.787389 -1.0555517 0.081347687 -0.11536572 -3.1326371 -10.787389 0 507100 -10.787393 -10.787393 -0.017604633 -0.033294722 0.039277095 -0.058796272 -10.787393 0 507200 -10.787394 -10.787394 -0.036901385 -0.083726958 -0.095040615 0.068063417 -10.787394 0 507300 -10.787394 -10.787394 0.00064205804 -0.0064204677 0.0036110265 0.0047356153 -10.787394 0 507400 -10.787394 -10.787394 1.3189548e-06 -4.4170201e-05 -1.3695239e-05 6.1822304e-05 -10.787394 0 507500 -10.787394 -10.787394 -1.2393333e-05 -8.8679979e-05 -6.5487437e-05 0.00011698742 -10.787394 0 507600 -10.787394 -10.787394 8.5808073e-06 4.0885973e-06 6.2047413e-06 1.5449083e-05 -10.787394 0 507700 -10.787394 -10.787394 6.9056269e-06 8.0840068e-06 7.4431703e-06 5.1897037e-06 -10.787394 0 507744 -10.787394 -10.787394 -5.0544154e-10 1.5425928e-08 -1.84739e-08 1.5316479e-09 -10.787394 0 Loop time of 4.19272 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7873886912 -10.7873936235 -10.7873936235 Force two-norm initial, final = 0.00841887 6.28871e-10 Force max component initial, final = 0.00825732 1.52423e-10 Final line search alpha, max atom move = 0.5 7.62113e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5425 | 3.5425 | 3.5425 | 0.0 | 84.49 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.03 Comm | 0.20046 | 0.20046 | 0.20046 | 0.0 | 4.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.4471 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507744 -10.7888 -10.7888 -2.34311 0.82154159 -0.2483776 -7.6024939 -10.7888 0 507800 -10.788829 -10.788829 -0.11503479 -0.30988206 -0.21859932 0.18337702 -10.788829 0 507900 -10.788829 -10.788829 0.033611317 0.0096924294 0.035179865 0.055961656 -10.788829 0 508000 -10.788829 -10.788829 -0.027302518 -0.0053905879 -0.030421476 -0.046095491 -10.788829 0 508100 -10.788829 -10.788829 -0.00083594351 -0.00084679815 -0.00083737555 -0.00082365684 -10.788829 0 508200 -10.788829 -10.788829 6.8567063e-05 0.00028239311 0.00033319642 -0.00040988834 -10.788829 0 508300 -10.788829 -10.788829 2.0331811e-07 4.0432469e-07 3.5352931e-07 -1.4789967e-07 -10.788829 0 508400 -10.788829 -10.788829 8.9902213e-10 4.0698187e-09 2.9514594e-09 -4.3242117e-09 -10.788829 0 508451 -10.788829 -10.788829 1.7566024e-10 2.0409694e-10 1.1155274e-10 2.1133103e-10 -10.788829 0 Loop time of 4.19362 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7888003979 -10.7888292935 -10.7888292935 Force two-norm initial, final = 0.0205565 1.627e-12 Force max component initial, final = 0.0200384 5.57019e-13 Final line search alpha, max atom move = 0.5 2.7851e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5152 | 3.5152 | 3.5152 | 0.0 | 83.82 Neigh | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.03 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 3.90 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.5123 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508451 -10.791086 -10.791086 -3.5649835 1.6424131 -0.42251903 -11.914845 -10.791086 0 508500 -10.791155 -10.791155 -0.091648542 -0.2060619 0.0053519541 -0.074235677 -10.791155 0 508600 -10.791159 -10.791159 -0.0031530754 -0.0056366995 -0.0085377914 0.0047152648 -10.791159 0 508700 -10.791159 -10.791159 0.0072727279 0.019196327 -0.013898453 0.01652031 -10.791159 0 508800 -10.791159 -10.791159 0.00041424793 -8.276192e-05 0.0014183086 -9.2802926e-05 -10.791159 0 508900 -10.791159 -10.791159 -5.3173312e-05 -6.4009701e-05 -0.00029460436 0.00019909412 -10.791159 0 509000 -10.791159 -10.791159 -0.00030887413 -3.4664866e-05 -0.00043222337 -0.00045973415 -10.791159 0 509100 -10.791159 -10.791159 2.5480397e-05 0.00013952225 1.5846063e-06 -6.4665661e-05 -10.791159 0 509155 -10.791159 -10.791159 3.1992544e-06 -7.1771963e-06 -7.0556824e-06 2.3830642e-05 -10.791159 0 Loop time of 4.24288 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.79108581 -10.7911592543 -10.7911592543 Force two-norm initial, final = 0.0323553 8.15222e-08 Force max component initial, final = 0.0314011 6.28048e-08 Final line search alpha, max atom move = 0.5 3.14024e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6626 | 3.6626 | 3.6626 | 0.0 | 86.32 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.10 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 2.52 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.03 Other | | 0.4675 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 509155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509155 -10.794244 -10.794244 -4.7600342 2.5899716 -0.638027 -16.232047 -10.794244 0 509200 -10.794376 -10.794376 0.84238912 0.32988175 1.1300004 1.0672852 -10.794376 0 509300 -10.794381 -10.794381 0.41508259 0.26113799 0.2852653 0.69884449 -10.794381 0 509400 -10.794382 -10.794382 -0.018106062 -0.2121132 0.12523176 0.032563255 -10.794382 0 509500 -10.794382 -10.794382 -0.060563729 -0.12451677 0.046158885 -0.10333331 -10.794382 0 509600 -10.794383 -10.794383 0.0041619052 -0.0059556607 0.0081657517 0.010275625 -10.794383 0 509700 -10.794383 -10.794383 -0.0043933757 -0.003267424 -0.0058393516 -0.0040733515 -10.794383 0 509800 -10.794383 -10.794383 -0.0023928131 -0.0029058647 -0.0010852849 -0.0031872896 -10.794383 0 509887 -10.794383 -10.794383 0.00030846006 0.0001706102 -0.00023271415 0.00098748414 -10.794383 0 Loop time of 4.39777 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7942440879 -10.7943830809 -10.7943830809 Force two-norm initial, final = 0.0442201 2.79109e-06 Force max component initial, final = 0.0427711 2.60202e-06 Final line search alpha, max atom move = 1 2.60202e-06 Iterations, force evaluations = 732 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6086 | 3.6086 | 3.6086 | 0.0 | 82.05 Neigh | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.52 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 3.56 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.03 Other | | 0.6084 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509887 -10.798304 -10.798304 -6.2135218 3.0537915 -1.0429079 -20.651449 -10.798304 0 509900 -10.798485 -10.798485 -0.72624274 -0.44786323 -0.85116748 -0.87969751 -10.798485 0 510000 -10.798531 -10.798531 -0.24676841 -0.47463876 -0.18500775 -0.080658722 -10.798531 0 510100 -10.798532 -10.798532 -0.04141201 0.0082019916 0.041524227 -0.17396225 -10.798532 0 510200 -10.798532 -10.798532 0.067476111 0.11957943 0.050584221 0.032264678 -10.798532 0 510300 -10.798532 -10.798532 -0.008537569 -0.011168216 0.012442047 -0.026886538 -10.798532 0 510400 -10.798532 -10.798532 -0.0078016357 -0.010853383 0.0023891605 -0.014940685 -10.798532 0 510500 -10.798532 -10.798532 -0.00092095384 -0.0010720565 -0.00035782961 -0.0013329754 -10.798532 0 510600 -10.798532 -10.798532 1.589799e-05 -7.2296241e-06 2.206999e-05 3.2853604e-05 -10.798532 0 510700 -10.798532 -10.798532 -8.3368135e-06 2.1896312e-05 1.5133452e-05 -6.2040204e-05 -10.798532 0 510800 -10.798532 -10.798532 1.1983142e-05 8.6116333e-06 9.2382599e-06 1.8099534e-05 -10.798532 0 510863 -10.798532 -10.798532 -5.4912912e-06 1.8857186e-06 4.9630618e-06 -2.3322654e-05 -10.798532 0 Loop time of 5.90727 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7983041611 -10.7985320066 -10.7985320066 Force two-norm initial, final = 0.0561789 6.34843e-08 Force max component initial, final = 0.0544027 6.14401e-08 Final line search alpha, max atom move = 1 6.14401e-08 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.181 | 5.181 | 5.181 | 0.0 | 87.70 Neigh | 0.070831 | 0.070831 | 0.070831 | 0.0 | 1.20 Comm | 0.13295 | 0.13295 | 0.13295 | 0.0 | 2.25 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.03 Other | | 0.5202 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510863 -10.803308 -10.803308 -7.6806949 3.2105538 -1.4029682 -24.84967 -10.803308 0 510900 -10.803597 -10.803597 -1.8638232 -3.0894175 -4.4613542 1.959302 -10.803597 0 511000 -10.803636 -10.803636 -0.082002622 -0.87275314 -0.52209738 1.1488426 -10.803636 0 511100 -10.803641 -10.803641 0.017263093 0.15046784 0.076721926 -0.17540049 -10.803641 0 511200 -10.803641 -10.803641 -0.0096571325 -0.093021661 0.038765262 0.025285002 -10.803641 0 511300 -10.803641 -10.803641 -0.13242355 -0.18739349 -0.11861032 -0.091266825 -10.803641 0 511400 -10.803641 -10.803641 0.0019338741 0.0010324453 -0.0011349612 0.0059041381 -10.803641 0 511500 -10.803641 -10.803641 4.8554252e-05 0.00035899219 -0.00011678744 -9.6541989e-05 -10.803641 0 511570 -10.803641 -10.803641 -7.8958919e-07 -6.2039803e-07 -5.8897044e-07 -1.1593991e-06 -10.803641 0 Loop time of 4.30891 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.803307538 -10.8036414083 -10.8036414083 Force two-norm initial, final = 0.0674432 8.04407e-08 Force max component initial, final = 0.0654412 1.74452e-08 Final line search alpha, max atom move = 0.5 8.7226e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5061 | 3.5061 | 3.5061 | 0.0 | 81.37 Neigh | 0.088313 | 0.088313 | 0.088313 | 0.0 | 2.05 Comm | 0.17658 | 0.17658 | 0.17658 | 0.0 | 4.10 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.03 Other | | 0.5363 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 511570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511570 -10.809232 -10.809232 -8.8235541 3.3350733 -1.4647187 -28.341017 -10.809232 0 511600 -10.809601 -10.809601 -1.0420204 0.20188896 -3.0853667 -0.24258353 -10.809601 0 511700 -10.809656 -10.809656 -0.41205658 0.32081726 -0.10359443 -1.4533926 -10.809656 0 511800 -10.80967 -10.80967 -0.34982251 -0.20316501 -0.71466013 -0.13164239 -10.80967 0 511900 -10.809672 -10.809672 -0.11754381 -0.1525275 0.014829673 -0.21493361 -10.809672 0 512000 -10.809672 -10.809672 0.0014213075 -0.0037564228 0.0015968206 0.0064235246 -10.809672 0 512100 -10.809672 -10.809672 0.0013786597 0.0032928365 0.0015403976 -0.00069725503 -10.809672 0 512200 -10.809672 -10.809672 0.00011602044 -6.309777e-05 -0.00012839919 0.00053955828 -10.809672 0 512300 -10.809672 -10.809672 0.00011931915 -3.7317809e-05 1.5591131e-05 0.00037968413 -10.809672 0 512347 -10.809672 -10.809672 0.00043559449 0.00035546418 0.00057604389 0.0003752754 -10.809672 0 Loop time of 4.83206 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8092321887 -10.8096721284 -10.8096721284 Force two-norm initial, final = 0.0767972 2.0536e-06 Force max component initial, final = 0.0746065 1.51585e-06 Final line search alpha, max atom move = 1 1.51585e-06 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9838 | 3.9838 | 3.9838 | 0.0 | 82.45 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 2.17 Comm | 0.16832 | 0.16832 | 0.16832 | 0.0 | 3.48 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.45 Other | | 0.5528 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 512347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512347 -10.815928 -10.815928 -9.6009585 3.232931 -1.3456478 -30.690159 -10.815928 0 512400 -10.816414 -10.816414 0.39333732 0.024022405 1.6270987 -0.47110915 -10.816414 0 512500 -10.816453 -10.816453 0.050775176 0.068269882 0.090806753 -0.0067511081 -10.816453 0 512600 -10.816453 -10.816453 -0.0077152604 -0.010182584 -0.0093914243 -0.0035717728 -10.816453 0 512700 -10.816453 -10.816453 0.00027526132 0.0011556882 -0.00377296 0.0034430557 -10.816453 0 512800 -10.816453 -10.816453 -0.00035413362 0.00063788985 -0.00089850316 -0.00080178754 -10.816453 0 512900 -10.816453 -10.816453 -0.00051550227 -0.0010115546 0.00093480426 -0.0014697565 -10.816453 0 512937 -10.816453 -10.816453 0.00057850837 0.0022641703 -0.00064481826 0.00011617312 -10.816453 0 Loop time of 3.66799 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 = -10.815927627 -10.8164528496 -10.8164528496 Force two-norm initial, final = 0.0830496 6.28283e-06 Force max component initial, final = 0.0807552 5.9543e-06 Final line search alpha, max atom move = 1 5.9543e-06 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0712 | 3.0712 | 3.0712 | 0.0 | 83.73 Neigh | 0.17054 | 0.17054 | 0.17054 | 0.0 | 4.65 Comm | 0.12039 | 0.12039 | 0.12039 | 0.0 | 3.28 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.59 Other | | 0.284 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 512937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512937 -10.823093 -10.823093 -9.7944833 3.1867883 -1.0734189 -31.496819 -10.823093 0 513000 -10.823638 -10.823638 0.27437726 0.94405091 1.4432149 -1.564134 -10.823638 0 513100 -10.823654 -10.823654 0.19450985 0.36232517 0.11966136 0.10154301 -10.823654 0 513200 -10.823655 -10.823655 -0.26992917 -0.12967701 -0.18509443 -0.49501608 -10.823655 0 513300 -10.823656 -10.823656 -0.25593668 -0.13516397 -0.56585343 -0.066792633 -10.823656 0 513400 -10.823656 -10.823656 0.0015881761 0.00067490902 0.0020759209 0.0020136983 -10.823656 0 513500 -10.823656 -10.823656 2.9293257e-05 0.00020507235 0.00013796723 -0.00025515981 -10.823656 0 513600 -10.823656 -10.823656 1.7503075e-06 -1.8974292e-06 1.760727e-06 5.3876248e-06 -10.823656 0 513648 -10.823656 -10.823656 -1.7201228e-09 -1.1474184e-07 4.472856e-08 6.4852907e-08 -10.823656 0 Loop time of 4.3982 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8230925649 -10.823656341 -10.823656341 Force two-norm initial, final = 0.0852014 4.38149e-10 Force max component initial, final = 0.0828396 3.01603e-10 Final line search alpha, max atom move = 0.5 1.50801e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.647 | 3.647 | 3.647 | 0.0 | 82.92 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 2.55 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 2.74 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.50 Other | | 0.4964 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 513648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513648 -10.830245 -10.830245 -9.4241933 2.7297562 -0.67446516 -30.327871 -10.830245 0 513700 -10.830753 -10.830753 2.0084479 3.4550338 1.4089376 1.1613724 -10.830753 0 513800 -10.830776 -10.830776 -0.021989094 0.0092891897 -0.0077464238 -0.067510049 -10.830776 0 513900 -10.830777 -10.830777 -0.0013644986 0.0018975333 -0.0017301647 -0.0042608644 -10.830777 0 514000 -10.830777 -10.830777 -0.00043818019 -0.00091070847 -9.3293995e-05 -0.00031053812 -10.830777 0 514100 -10.830777 -10.830777 5.2169207e-06 2.4197422e-05 5.4813589e-05 -6.3360249e-05 -10.830777 0 514200 -10.830777 -10.830777 1.325392e-06 3.5243387e-07 2.0195522e-06 1.60419e-06 -10.830777 0 514280 -10.830777 -10.830777 4.6478747e-09 7.1508034e-09 -5.2353028e-09 1.2028124e-08 -10.830777 0 Loop time of 3.93613 on 1 procs for 632 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 = -10.8302451881 -10.8307766058 -10.8307766058 Force two-norm initial, final = 0.0819677 3.93817e-11 Force max component initial, final = 0.0797291 3.16236e-11 Final line search alpha, max atom move = 1 3.16236e-11 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2103 | 3.2103 | 3.2103 | 0.0 | 81.56 Neigh | 0.16243 | 0.16243 | 0.16243 | 0.0 | 4.13 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 3.21 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.03 Other | | 0.4355 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514280 -10.836703 -10.836703 -8.3603455 1.6433892 -0.098301937 -26.626124 -10.836703 0 514300 -10.837038 -10.837038 -2.3737073 -3.0038501 0.22050573 -4.3377776 -10.837038 0 514400 -10.837101 -10.837101 0.0094002698 0.0081060302 0.60226733 -0.58217255 -10.837101 0 514500 -10.837114 -10.837114 0.3612846 0.36793999 0.17731045 0.53860335 -10.837114 0 514600 -10.837117 -10.837117 0.012436121 -0.06468828 -0.073397427 0.17539407 -10.837117 0 514700 -10.837118 -10.837118 0.016214421 0.02058998 0.031369354 -0.003316072 -10.837118 0 514800 -10.837118 -10.837118 -0.003292855 -0.0044189018 0.0010793063 -0.0065389696 -10.837118 0 514873 -10.837118 -10.837118 -0.00014411868 0.00015305815 1.3967165e-05 -0.00059938135 -10.837118 0 Loop time of 3.64988 on 1 procs for 593 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 = -10.8367027307 -10.8371180279 -10.8371180279 Force two-norm initial, final = 0.0718379 1.62993e-06 Force max component initial, final = 0.0699684 1.57521e-06 Final line search alpha, max atom move = 1 1.57521e-06 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1778 | 3.1778 | 3.1778 | 0.0 | 87.07 Neigh | 0.070958 | 0.070958 | 0.070958 | 0.0 | 1.94 Comm | 0.075052 | 0.075052 | 0.075052 | 0.0 | 2.06 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.03 Other | | 0.3247 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 514873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514873 -10.841648 -10.841648 -6.4842266 -0.011733183 0.66437851 -20.105325 -10.841648 0 514900 -10.84186 -10.84186 -2.5225496 -7.016813 -1.5792674 1.0284315 -10.84186 0 515000 -10.841886 -10.841886 -0.1654853 -0.11357957 -0.17570082 -0.20717551 -10.841886 0 515100 -10.841887 -10.841887 -0.0015029161 -0.0029764445 0.0050293728 -0.0065616765 -10.841887 0 515200 -10.841887 -10.841887 2.9586547e-05 0.0038253953 -0.00085821238 -0.0028784233 -10.841887 0 515300 -10.841887 -10.841887 0.0048548289 0.0038549191 -0.0015401206 0.012249688 -10.841887 0 515400 -10.841887 -10.841887 0.0003140118 0.00057910147 0.00085036511 -0.00048743119 -10.841887 0 515500 -10.841887 -10.841887 -7.0592708e-06 -1.1574509e-05 -5.3043694e-06 -4.2989336e-06 -10.841887 0 515579 -10.841887 -10.841887 -4.3980959e-09 -3.255841e-09 -7.7868793e-09 -2.1515674e-09 -10.841887 0 Loop time of 4.33295 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8416479716 -10.8418870131 -10.8418870131 Force two-norm initial, final = 0.0542042 1.87708e-09 Force max component initial, final = 0.0528143 3.94403e-10 Final line search alpha, max atom move = 0.5 1.97201e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7036 | 3.7036 | 3.7036 | 0.0 | 85.48 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 0.65 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 3.23 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.038086 | 0.038086 | 0.038086 | 0.0 | 0.88 Other | | 0.4228 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 515579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515579 -10.84432 -10.84432 -3.6335119 -1.8464589 1.7582787 -10.812355 -10.84432 0 515600 -10.844384 -10.844384 0.19275757 -2.3961512 1.385786 1.588638 -10.844384 0 515700 -10.844392 -10.844392 -0.027566558 0.1163505 0.040334314 -0.23938449 -10.844392 0 515800 -10.844392 -10.844392 0.045872701 0.027014922 -0.09129337 0.20189655 -10.844392 0 515900 -10.844392 -10.844392 -0.020132923 0.026067213 -0.0087447043 -0.077721277 -10.844392 0 516000 -10.844392 -10.844392 0.00054638344 0.0017430897 -0.0003095783 0.00020563896 -10.844392 0 516100 -10.844392 -10.844392 -0.00029257835 0.00046412556 -0.00083903645 -0.00050282415 -10.844392 0 516200 -10.844392 -10.844392 -3.1033921e-06 1.7857019e-06 -6.6242622e-06 -4.4716159e-06 -10.844392 0 516234 -10.844392 -10.844392 -2.1412927e-06 9.4100302e-08 -2.5582228e-07 -6.2621562e-06 -10.844392 0 Loop time of 3.97775 on 1 procs for 655 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 = -10.8443197852 -10.8443924614 -10.8443924614 Force two-norm initial, final = 0.0299465 1.65324e-08 Force max component initial, final = 0.0283953 1.64463e-08 Final line search alpha, max atom move = 1 1.64463e-08 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3771 | 3.3771 | 3.3771 | 0.0 | 84.90 Neigh | 0.04501 | 0.04501 | 0.04501 | 0.0 | 1.13 Comm | 0.17412 | 0.17412 | 0.17412 | 0.0 | 4.38 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.03 Other | | 0.38 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 516234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516234 -10.844298 -10.844298 -0.11009189 -3.6175671 3.0708797 0.21641177 -10.844298 0 516300 -10.844305 -10.844305 -0.24279562 -0.073737211 -0.41128726 -0.24336239 -10.844305 0 516400 -10.844305 -10.844305 0.0040824656 -0.0024340276 0.014619904 6.1520599e-05 -10.844305 0 516500 -10.844305 -10.844305 -0.0038883192 -0.0027466419 -0.0080418 -0.00087651581 -10.844305 0 516600 -10.844305 -10.844305 -0.0012729338 -0.00021802482 -0.0026003816 -0.0010003949 -10.844305 0 516651 -10.844305 -10.844305 7.8214004e-05 0.00012323045 7.7827072e-05 3.3584492e-05 -10.844305 0 Loop time of 2.51769 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8442984654 -10.8443047682 -10.8443047682 Force two-norm initial, final = 0.0126174 4.66785e-07 Force max component initial, final = 0.0094991 3.23609e-07 Final line search alpha, max atom move = 1 3.23609e-07 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.195 | 2.195 | 2.195 | 0.0 | 87.18 Neigh | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.69 Comm | 0.088077 | 0.088077 | 0.088077 | 0.0 | 3.50 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.03 Other | | 0.2162 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 516651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516651 -10.84175 -10.84175 3.3619742 -5.0726176 4.264055 10.894485 -10.84175 0 516700 -10.841815 -10.841815 -0.021611292 0.1044691 -0.19949755 0.03019458 -10.841815 0 516800 -10.841818 -10.841818 -0.10114964 -0.1366184 0.060321899 -0.22715242 -10.841818 0 516900 -10.841818 -10.841818 -0.027228882 -0.083683517 0.0048502007 -0.0028533291 -10.841818 0 517000 -10.841818 -10.841818 0.0026792593 0.006235648 -0.0082162248 0.010018355 -10.841818 0 517100 -10.841818 -10.841818 0.0018218429 0.0018628495 0.0027791934 0.00082348588 -10.841818 0 517184 -10.841818 -10.841818 -7.5394752e-07 -8.6372999e-06 -8.1789282e-06 1.4554386e-05 -10.841818 0 Loop time of 3.20911 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 = -10.8417496028 -10.8418176955 -10.8418176955 Force two-norm initial, final = 0.0341357 6.52315e-08 Force max component initial, final = 0.0286069 3.82153e-08 Final line search alpha, max atom move = 1 3.82153e-08 Iterations, force evaluations = 533 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7489 | 2.7489 | 2.7489 | 0.0 | 85.66 Neigh | 0.003294 | 0.003294 | 0.003294 | 0.0 | 0.10 Comm | 0.076106 | 0.076106 | 0.076106 | 0.0 | 2.37 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.03 Other | | 0.3795 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 517184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517184 -10.837357 -10.837357 6.0968444 -5.9880617 5.0417735 19.236821 -10.837357 0 517200 -10.837522 -10.837522 -0.66542314 -0.24284065 -0.84674017 -0.90668861 -10.837522 0 517300 -10.837546 -10.837546 -0.068079964 -0.4084896 0.31513534 -0.11088563 -10.837546 0 517400 -10.837549 -10.837549 0.16704249 0.2937836 0.1044965 0.10284737 -10.837549 0 517500 -10.83755 -10.83755 0.058814297 0.080928689 0.23676443 -0.14125023 -10.83755 0 517600 -10.837552 -10.837552 0.0053684457 0.017619192 0.022118049 -0.023631905 -10.837552 0 517700 -10.837552 -10.837552 0.0012038563 -0.00091819557 -0.00048460542 0.0050143698 -10.837552 0 517800 -10.837552 -10.837552 -6.7949395e-05 0.00025477145 0.0001196496 -0.00057826924 -10.837552 0 517853 -10.837552 -10.837552 -0.0001248128 -0.00011875621 -0.00011861086 -0.00013707133 -10.837552 0 Loop time of 4.10259 on 1 procs for 669 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 = -10.8373566292 -10.8375516485 -10.8375516485 Force two-norm initial, final = 0.0557336 6.49831e-07 Force max component initial, final = 0.0505187 3.59945e-07 Final line search alpha, max atom move = 1 3.59945e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5509 | 3.5509 | 3.5509 | 0.0 | 86.55 Neigh | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.63 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 2.77 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.03 Other | | 0.4105 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 517853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517853 -10.831988 -10.831988 7.7551715 -6.314784 5.2808721 24.299426 -10.831988 0 517900 -10.832279 -10.832279 0.021098573 0.047636406 -0.0315062 0.047165515 -10.832279 0 518000 -10.832289 -10.832289 0.11888456 0.11681659 0.047145672 0.19269141 -10.832289 0 518100 -10.832289 -10.832289 -0.01231308 0.015323054 -0.016268798 -0.035993494 -10.832289 0 518200 -10.832289 -10.832289 -0.006893507 -0.025699477 0.0099055678 -0.0048866118 -10.832289 0 518300 -10.832289 -10.832289 0.00026822921 0.00026751047 0.00040093696 0.00013624019 -10.832289 0 518400 -10.832289 -10.832289 2.5887135e-08 2.2641975e-08 9.7286584e-08 -4.2267155e-08 -10.832289 0 518500 -10.832289 -10.832289 3.6312627e-09 5.8266833e-09 4.8742376e-09 1.9286732e-10 -10.832289 0 518520 -10.832289 -10.832289 1.4879068e-09 -3.997075e-09 5.735415e-09 2.7253805e-09 -10.832289 0 Loop time of 4.07575 on 1 procs for 667 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 = -10.831987912 -10.8322891428 -10.8322891428 Force two-norm initial, final = 0.0689055 2.05867e-11 Force max component initial, final = 0.0638285 1.50682e-11 Final line search alpha, max atom move = 1 1.50682e-11 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4028 | 3.4028 | 3.4028 | 0.0 | 83.49 Neigh | 0.065752 | 0.065752 | 0.065752 | 0.0 | 1.61 Comm | 0.17913 | 0.17913 | 0.17913 | 0.0 | 4.39 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.03 Other | | 0.4265 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 518520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518520 -10.82641 -10.82641 8.2911983 -6.386735 5.0502593 26.210071 -10.82641 0 518600 -10.826742 -10.826742 -0.17298662 0.86712715 -0.94508862 -0.44099839 -10.826742 0 518700 -10.826749 -10.826749 -0.11892471 0.40962279 -0.36552544 -0.40087148 -10.826749 0 518800 -10.826751 -10.826751 0.17611497 0.13795443 0.30502153 0.085368959 -10.826751 0 518900 -10.826752 -10.826752 -0.099229877 -0.096547102 0.044539925 -0.24568245 -10.826752 0 519000 -10.826753 -10.826753 0.12687283 0.062013962 0.18750601 0.13109852 -10.826753 0 519100 -10.826753 -10.826753 -0.037032873 -0.029805332 -0.056877627 -0.024415659 -10.826753 0 519200 -10.826753 -10.826753 0.0012979882 0.0044582636 -0.00031087687 -0.00025342231 -10.826753 0 519300 -10.826753 -10.826753 1.0915929e-05 9.3363058e-05 -4.0821446e-06 -5.6533125e-05 -10.826753 0 519400 -10.826753 -10.826753 0.00012380009 0.00016296128 0.00021364554 -5.2065438e-06 -10.826753 0 519500 -10.826753 -10.826753 8.9156538e-07 5.7176893e-07 1.5802431e-06 5.2268408e-07 -10.826753 0 519504 -10.826753 -10.826753 2.1656802e-07 7.8486222e-08 1.5566421e-07 4.1555363e-07 -10.826753 0 Loop time of 5.95587 on 1 procs for 984 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8264096243 -10.8267525752 -10.8267525752 Force two-norm initial, final = 0.0737174 1.22688e-09 Force max component initial, final = 0.0688678 1.09181e-09 Final line search alpha, max atom move = 1 1.09181e-09 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.04 | 5.04 | 5.04 | 0.0 | 84.62 Neigh | 0.063951 | 0.063951 | 0.063951 | 0.0 | 1.07 Comm | 0.19006 | 0.19006 | 0.19006 | 0.0 | 3.19 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.38 Other | | 0.6392 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 519504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519504 -10.821182 -10.821182 7.9429337 -6.1290206 4.4486523 25.509169 -10.821182 0 519600 -10.8215 -10.8215 0.087176517 0.21916782 -0.045690976 0.088052708 -10.8215 0 519700 -10.821502 -10.821502 -0.036597707 -0.085362087 -0.01246415 -0.011966884 -10.821502 0 519800 -10.821502 -10.821502 -0.010124875 -0.034050481 0.020084201 -0.016408346 -10.821502 0 519900 -10.821502 -10.821502 -0.01114117 -0.00017220305 -0.047104124 0.013852817 -10.821502 0 520000 -10.821502 -10.821502 0.011342325 0.016451203 0.0036788679 0.013896905 -10.821502 0 520100 -10.821502 -10.821502 -7.4637624e-06 2.6735878e-05 1.7475669e-05 -6.6602834e-05 -10.821502 0 520200 -10.821502 -10.821502 -8.7561239e-06 -1.6626856e-05 -4.9920524e-06 -4.6494637e-06 -10.821502 0 520215 -10.821502 -10.821502 -2.5589404e-08 1.6011423e-08 -1.5993007e-07 6.7150442e-08 -10.821502 0 Loop time of 4.33841 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8211817837 -10.8215021387 -10.8215021387 Force two-norm initial, final = 0.0714594 1.50276e-08 Force max component initial, final = 0.0670483 3.32748e-09 Final line search alpha, max atom move = 0.5 1.66374e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5798 | 3.5798 | 3.5798 | 0.0 | 82.51 Neigh | 0.046647 | 0.046647 | 0.046647 | 0.0 | 1.08 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 3.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.03 Other | | 0.5458 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 520215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520215 -10.816643 -10.816643 7.0918585 -5.2723161 3.714614 22.833278 -10.816643 0 520300 -10.816893 -10.816893 0.1559449 0.50162037 -0.0091836814 -0.024601982 -10.816893 0 520400 -10.816899 -10.816899 0.16002899 0.08900835 0.23311867 0.15795995 -10.816899 0 520500 -10.8169 -10.8169 0.011672924 0.021514638 -0.083349232 0.096853367 -10.8169 0 520600 -10.8169 -10.8169 0.0011821135 0.0006243854 0.0012654964 0.0016564585 -10.8169 0 520700 -10.8169 -10.8169 0.00027302428 0.00060584479 -0.00026135457 0.00047458263 -10.8169 0 520707 -10.8169 -10.8169 -2.5084073e-05 -3.7659929e-05 1.2561672e-06 -3.8848456e-05 -10.8169 0 Loop time of 2.99055 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 = -10.8166428278 -10.8168995696 -10.8168995696 Force two-norm initial, final = 0.0637231 3.87217e-07 Force max component initial, final = 0.0600347 1.02139e-07 Final line search alpha, max atom move = 1 1.02139e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4443 | 2.4443 | 2.4443 | 0.0 | 81.74 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.73 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 6.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.03 Other | | 0.322 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 520707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520707 -10.812974 -10.812974 5.8137451 -4.2819329 2.9437663 18.779402 -10.812974 0 520800 -10.813149 -10.813149 -0.034403242 -0.37836134 0.022256895 0.25289472 -10.813149 0 520900 -10.81315 -10.81315 -0.027522232 0.11014762 -0.028373084 -0.16434123 -10.81315 0 521000 -10.81315 -10.81315 0.088852839 0.11412154 0.069321684 0.083115298 -10.81315 0 521100 -10.813151 -10.813151 -0.12895062 -0.088951687 -0.2556761 -0.042224064 -10.813151 0 521200 -10.813151 -10.813151 -0.0029035685 0.036772767 -0.0085817106 -0.036901762 -10.813151 0 521300 -10.813151 -10.813151 0.0002858017 -0.016186452 0.026048346 -0.0090044883 -10.813151 0 521400 -10.813151 -10.813151 0.0040458378 0.016118875 -0.01925697 0.015275609 -10.813151 0 521500 -10.813151 -10.813151 0.0037074431 0.0058210116 -0.0092040571 0.014505375 -10.813151 0 521600 -10.813151 -10.813151 7.9488075e-05 -6.9524672e-05 -1.7303001e-05 0.0003252919 -10.813151 0 521700 -10.813151 -10.813151 5.7605766e-06 -1.330578e-05 1.0130795e-06 2.9574431e-05 -10.813151 0 521764 -10.813151 -10.813151 -3.0101494e-09 -7.0729536e-09 5.1759282e-09 -7.1334227e-09 -10.813151 0 Loop time of 6.36807 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8129744485 -10.8131510387 -10.8131510387 Force two-norm initial, final = 0.0523539 4.3215e-09 Force max component initial, final = 0.0493911 1.10037e-09 Final line search alpha, max atom move = 0.5 5.50187e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5336 | 5.5336 | 5.5336 | 0.0 | 86.90 Neigh | 0.024833 | 0.024833 | 0.024833 | 0.0 | 0.39 Comm | 0.21272 | 0.21272 | 0.21272 | 0.0 | 3.34 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.03 Other | | 0.5945 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 521764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521764 -10.810252 -10.810252 4.1779677 -3.4842363 2.1319954 13.886144 -10.810252 0 521800 -10.810348 -10.810348 -0.35706836 -0.71816473 -0.45247773 0.099437387 -10.810348 0 521900 -10.810353 -10.810353 -0.059959758 -0.1326573 -0.084342655 0.037120682 -10.810353 0 522000 -10.810353 -10.810353 -0.028691049 -0.04411306 -0.0654885 0.023528412 -10.810353 0 522100 -10.810353 -10.810353 -0.022886044 -0.05730266 -0.03557903 0.024223557 -10.810353 0 522200 -10.810353 -10.810353 -0.004018542 -0.0038306542 -0.0038558211 -0.0043691507 -10.810353 0 522300 -10.810353 -10.810353 -0.00020659738 -0.00033893263 -8.5984435e-05 -0.00019487507 -10.810353 0 522400 -10.810353 -10.810353 -6.6846486e-05 -7.9131479e-05 -8.5311151e-05 -3.6096827e-05 -10.810353 0 522409 -10.810353 -10.810353 3.4698513e-05 5.3120684e-05 1.9152358e-05 3.1822497e-05 -10.810353 0 Loop time of 3.85719 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 = -10.8102524953 -10.8103529598 -10.8103529598 Force two-norm initial, final = 0.038924 1.97194e-07 Force max component initial, final = 0.0365309 1.39781e-07 Final line search alpha, max atom move = 1 1.39781e-07 Iterations, force evaluations = 645 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3648 | 3.3648 | 3.3648 | 0.0 | 87.24 Neigh | 0.040982 | 0.040982 | 0.040982 | 0.0 | 1.06 Comm | 0.08388 | 0.08388 | 0.08388 | 0.0 | 2.17 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.03 Other | | 0.366 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 522409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522409 -10.808478 -10.808478 2.5593022 -2.5508538 1.3514033 8.8773572 -10.808478 0 522500 -10.80852 -10.80852 0.20492678 0.12184073 0.14684784 0.34609177 -10.80852 0 522600 -10.808521 -10.808521 -0.12128821 -0.29188922 -0.13290615 0.060930742 -10.808521 0 522700 -10.808521 -10.808521 -0.052289886 -0.10990914 -0.0018855477 -0.045074974 -10.808521 0 522800 -10.808521 -10.808521 0.01592333 0.0044755047 0.012960788 0.030333698 -10.808521 0 522900 -10.808521 -10.808521 -0.015452546 -0.019159085 -0.006819955 -0.020378598 -10.808521 0 523000 -10.808521 -10.808521 0.015473887 0.022529532 0.013117256 0.010774873 -10.808521 0 523100 -10.808521 -10.808521 -0.0065731013 -0.0064992897 -0.011752512 -0.0014675025 -10.808521 0 523200 -10.808521 -10.808521 0.0018649437 0.0029392109 0.0025843594 7.1260756e-05 -10.808521 0 523300 -10.808521 -10.808521 0.001136282 0.001086607 0.0011878011 0.0011344377 -10.808521 0 523400 -10.808521 -10.808521 0.00020878241 0.00018679727 0.00020428098 0.00023526899 -10.808521 0 523466 -10.808521 -10.808521 -4.0366497e-09 -1.7173809e-06 1.6405305e-06 6.4740485e-08 -10.808521 0 Loop time of 6.30168 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8084776095 -10.8085212137 -10.8085212137 Force two-norm initial, final = 0.025135 3.28226e-08 Force max component initial, final = 0.0233585 7.62725e-09 Final line search alpha, max atom move = 0.5 3.81363e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3294 | 5.3294 | 5.3294 | 0.0 | 84.57 Neigh | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.36 Comm | 0.24851 | 0.24851 | 0.24851 | 0.0 | 3.94 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 0.03 Other | | 0.6988 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 523466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523466 -10.807641 -10.807641 1.133198 -1.293908 0.61296883 4.0805331 -10.807641 0 523500 -10.807651 -10.807651 0.0049428176 0.0021165023 -0.047758004 0.060469954 -10.807651 0 523600 -10.807652 -10.807652 -0.0068710546 0.017253308 -0.014654826 -0.023211646 -10.807652 0 523700 -10.807652 -10.807652 -0.0073733924 -0.018120361 -0.010211531 0.0062117153 -10.807652 0 523784 -10.807652 -10.807652 -0.00025651042 -0.00086679474 -0.00046120218 0.00055846565 -10.807652 0 Loop time of 1.97419 on 1 procs for 318 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8076407765 -10.80765153 -10.80765153 Force two-norm initial, final = 0.0116905 3.14785e-06 Force max component initial, final = 0.0107382 2.28119e-06 Final line search alpha, max atom move = 1 2.28119e-06 Iterations, force evaluations = 318 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 85.68 Neigh | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.05 Comm | 0.084419 | 0.084419 | 0.084419 | 0.0 | 4.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.03 Other | | 0.1966 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 523784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523784 -10.807752 -10.807752 -0.34450616 -0.15735884 -0.12301826 -0.75314139 -10.807752 0 523800 -10.807753 -10.807753 -0.043596364 -0.034230505 -0.01114244 -0.085416146 -10.807753 0 523900 -10.807754 -10.807754 -0.018649655 -0.050725049 -0.034498867 0.029274952 -10.807754 0 524000 -10.807754 -10.807754 -0.025157487 -0.011550698 -0.02608134 -0.037840422 -10.807754 0 524100 -10.807754 -10.807754 -0.00019435454 0.002295997 0.00031769377 -0.0031967544 -10.807754 0 524200 -10.807754 -10.807754 0.0071986158 0.0044353021 -0.00038650758 0.017547053 -10.807754 0 524300 -10.807754 -10.807754 -0.00021603369 -0.00039092891 -0.00023733366 -1.9838485e-05 -10.807754 0 524390 -10.807754 -10.807754 0.00023814041 0.00020050001 0.00028327101 0.00023065022 -10.807754 0 Loop time of 3.61184 on 1 procs for 606 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 = -10.8077524963 -10.8077536099 -10.8077536099 Force two-norm initial, final = 0.00219687 1.0973e-06 Force max component initial, final = 0.00198205 7.45476e-07 Final line search alpha, max atom move = 1 7.45476e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0597 | 3.0597 | 3.0597 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094625 | 0.094625 | 0.094625 | 0.0 | 2.62 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.03 Other | | 0.4561 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 524390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524390 -10.808816 -10.808816 -1.803101 0.95322987 -0.84718701 -5.5153459 -10.808816 0 524400 -10.808826 -10.808826 -0.093710688 -1.8643087 0.16228895 1.4208877 -10.808826 0 524500 -10.808831 -10.808831 -0.061573797 -0.01532915 -0.21315856 0.043766324 -10.808831 0 524600 -10.808831 -10.808831 -0.044438522 -0.061218336 -0.089173551 0.017076323 -10.808831 0 524700 -10.808831 -10.808831 -0.026966551 -0.056637137 -0.02633247 0.0020699536 -10.808831 0 524792 -10.808831 -10.808831 -7.5094218e-06 -7.7709853e-06 -8.3136279e-07 -1.3925917e-05 -10.808831 0 Loop time of 2.51056 on 1 procs for 402 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8088162892 -10.8088312906 -10.8088312906 Force two-norm initial, final = 0.015178 7.19718e-07 Force max component initial, final = 0.0145146 1.82395e-07 Final line search alpha, max atom move = 0.5 9.11977e-08 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0512 | 2.0512 | 2.0512 | 0.0 | 81.70 Neigh | 0.047066 | 0.047066 | 0.047066 | 0.0 | 1.87 Comm | 0.087458 | 0.087458 | 0.087458 | 0.0 | 3.48 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.03 Other | | 0.3239 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 524792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524792 -10.810827 -10.810827 -3.0956376 2.1970044 -1.5443083 -9.939609 -10.810827 0 524800 -10.810861 -10.810861 0.44828709 0.56853542 0.46297357 0.31335228 -10.810861 0 524900 -10.810877 -10.810877 -0.088872199 -0.12738041 -0.016287338 -0.12294885 -10.810877 0 525000 -10.810878 -10.810878 -0.053507042 0.022545998 -0.10343929 -0.079627837 -10.810878 0 525100 -10.810878 -10.810878 -0.039369302 0.00049429821 -0.020085601 -0.098516602 -10.810878 0 525200 -10.810878 -10.810878 0.010376674 -0.0054971422 0.028006626 0.0086205389 -10.810878 0 525300 -10.810878 -10.810878 0.00039903339 0.00086946314 -0.00021723764 0.00054487467 -10.810878 0 525349 -10.810878 -10.810878 0.00010372175 0.00061607978 -0.00020556353 -9.9350995e-05 -10.810878 0 Loop time of 3.48256 on 1 procs for 557 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 = -10.8108274651 -10.8108778084 -10.8108778084 Force two-norm initial, final = 0.0276254 1.74248e-06 Force max component initial, final = 0.0261556 1.6209e-06 Final line search alpha, max atom move = 1 1.6209e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0604 | 3.0604 | 3.0604 | 0.0 | 87.88 Neigh | 0.0032904 | 0.0032904 | 0.0032904 | 0.0 | 0.09 Comm | 0.0813 | 0.0813 | 0.0813 | 0.0 | 2.33 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.03 Other | | 0.3362 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 525349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525349 -10.813778 -10.813778 -4.369988 3.2187681 -2.2428696 -14.085862 -10.813778 0 525400 -10.813878 -10.813878 -0.2638044 -0.73378539 0.78675339 -0.84438122 -10.813878 0 525500 -10.813883 -10.813883 -0.038940616 -0.054032215 -0.069627279 0.0068376452 -10.813883 0 525600 -10.813883 -10.813883 0.036967393 0.057868913 0.072390464 -0.019357199 -10.813883 0 525700 -10.813883 -10.813883 0.013128786 0.028998235 0.0066782151 0.0037099061 -10.813883 0 525800 -10.813883 -10.813883 0.0051860461 0.0057557531 0.0046916737 0.0051107116 -10.813883 0 525900 -10.813883 -10.813883 -0.00023342499 0.0003339755 0.0006478084 -0.0016820589 -10.813883 0 526000 -10.813883 -10.813883 -5.9823508e-06 -2.6869872e-05 3.4721748e-06 5.4506453e-06 -10.813883 0 526068 -10.813883 -10.813883 5.3136195e-08 4.7408944e-08 3.6679018e-08 7.5320624e-08 -10.813883 0 Loop time of 4.59252 on 1 procs for 719 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8137783946 -10.8138827065 -10.8138827065 Force two-norm initial, final = 0.039256 1.83615e-08 Force max component initial, final = 0.037061 4.28059e-09 Final line search alpha, max atom move = 0.5 2.1403e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7894 | 3.7894 | 3.7894 | 0.0 | 82.51 Neigh | 0.0064845 | 0.0064845 | 0.0064845 | 0.0 | 0.14 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 3.41 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.03 Other | | 0.6382 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 526068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526068 -10.817629 -10.817629 -5.5751829 4.0610066 -2.9098092 -17.876746 -10.817629 0 526100 -10.817791 -10.817791 -0.29163081 -0.13347787 -0.88996639 0.14855182 -10.817791 0 526200 -10.8178 -10.8178 -0.022939982 -0.20093887 0.05430542 0.077813499 -10.8178 0 526300 -10.8178 -10.8178 -0.001684907 0.040981704 -0.050245965 0.0042095402 -10.8178 0 526400 -10.817801 -10.817801 0.043841812 0.015196916 0.054651516 0.061677005 -10.817801 0 526500 -10.817801 -10.817801 -0.0051366773 0.039044509 -0.04856122 -0.0058933209 -10.817801 0 526600 -10.817801 -10.817801 -0.0025009033 -0.0081365108 0.0042855167 -0.0036517157 -10.817801 0 526700 -10.817801 -10.817801 0.0027711746 0.0027212794 0.001726429 0.0038658153 -10.817801 0 526800 -10.817801 -10.817801 0.00048372593 0.00039324853 0.000523316 0.00053461325 -10.817801 0 526900 -10.817801 -10.817801 -2.8351901e-05 -0.00015371686 5.4057484e-05 1.4603679e-05 -10.817801 0 527000 -10.817801 -10.817801 -1.9038709e-05 -3.2465927e-05 1.1238113e-05 -3.5888312e-05 -10.817801 0 527100 -10.817801 -10.817801 4.5777185e-07 -1.5298951e-07 1.6447281e-06 -1.1842308e-07 -10.817801 0 527113 -10.817801 -10.817801 -7.5411133e-09 -2.5384984e-07 3.3495813e-07 -1.0373164e-07 -10.817801 0 Loop time of 6.65438 on 1 procs for 1045 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 = -10.8176292155 -10.8178007406 -10.8178007406 Force two-norm initial, final = 0.0498474 1.27739e-09 Force max component initial, final = 0.0470256 8.80942e-10 Final line search alpha, max atom move = 1 8.80942e-10 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8163 | 5.8163 | 5.8163 | 0.0 | 87.41 Neigh | 0.063286 | 0.063286 | 0.063286 | 0.0 | 0.95 Comm | 0.18764 | 0.18764 | 0.18764 | 0.0 | 2.82 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.03 Other | | 0.5847 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 527113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527113 -10.822274 -10.822274 -6.5427271 4.9456572 -3.4871439 -21.086695 -10.822274 0 527200 -10.822513 -10.822513 -0.11736731 0.038127053 -0.1369891 -0.25323988 -10.822513 0 527300 -10.822514 -10.822514 -0.095292668 0.12071383 -0.16226136 -0.24433048 -10.822514 0 527400 -10.822515 -10.822515 -0.1094122 0.14840915 -0.26742456 -0.20922119 -10.822515 0 527500 -10.822515 -10.822515 -0.014470538 -0.0072001628 -0.028568779 -0.0076426714 -10.822515 0 527600 -10.822515 -10.822515 -0.0016075621 -0.0079334972 0.00071044888 0.0024003621 -10.822515 0 527700 -10.822515 -10.822515 -0.0012091969 -0.0040278863 -0.00034184225 0.0007421379 -10.822515 0 527800 -10.822515 -10.822515 -0.00073124991 -0.0017993433 -0.00063948457 0.0002450781 -10.822515 0 527838 -10.822515 -10.822515 0.00059178242 0.00021097637 0.00077924168 0.00078512921 -10.822515 0 Loop time of 4.6466 on 1 procs for 725 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 = -10.8222739126 -10.8225154135 -10.8225154135 Force two-norm initial, final = 0.0589089 3.05316e-06 Force max component initial, final = 0.0554554 2.06488e-06 Final line search alpha, max atom move = 1 2.06488e-06 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0161 | 4.0161 | 4.0161 | 0.0 | 86.43 Neigh | 0.093377 | 0.093377 | 0.093377 | 0.0 | 2.01 Comm | 0.088669 | 0.088669 | 0.088669 | 0.0 | 1.91 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.017717 | 0.017717 | 0.017717 | 0.0 | 0.38 Other | | 0.4306 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 527838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527838 -10.827522 -10.827522 -7.2434256 5.5685016 -4.0491631 -23.249615 -10.827522 0 527900 -10.827815 -10.827815 -1.7435513 -2.6267958 -1.0113112 -1.5925468 -10.827815 0 528000 -10.827819 -10.827819 0.10317442 0.10226607 0.051427701 0.1558295 -10.827819 0 528100 -10.827819 -10.827819 -0.0027786031 -0.0020891507 0.019264527 -0.025511185 -10.827819 0 528200 -10.827819 -10.827819 0.00010103773 0.0001490222 6.0129298e-05 9.3961699e-05 -10.827819 0 528300 -10.827819 -10.827819 0.00019004414 -1.9954506e-05 0.00049118289 9.8904025e-05 -10.827819 0 528400 -10.827819 -10.827819 1.2610947e-06 -2.1005232e-06 3.952845e-06 1.9309623e-06 -10.827819 0 528500 -10.827819 -10.827819 6.3773272e-09 -1.4729351e-09 1.4226123e-08 6.3787937e-09 -10.827819 0 528525 -10.827819 -10.827819 -9.4041531e-10 -9.3132218e-10 -1.3016086e-09 -5.8831514e-10 -10.827819 0 Loop time of 4.40901 on 1 procs for 687 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 = -10.8275218294 -10.827818974 -10.827818974 Force two-norm initial, final = 0.0651085 1.10913e-11 Force max component initial, final = 0.0611257 3.42126e-12 Final line search alpha, max atom move = 1 3.42126e-12 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7092 | 3.7092 | 3.7092 | 0.0 | 84.13 Neigh | 0.044932 | 0.044932 | 0.044932 | 0.0 | 1.02 Comm | 0.088238 | 0.088238 | 0.088238 | 0.0 | 2.00 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.49 Other | | 0.5445 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 528525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528525 -10.833037 -10.833037 -7.6029251 5.5835451 -4.5633951 -23.828925 -10.833037 0 528600 -10.833336 -10.833336 1.0292221 0.90962686 1.3564651 0.82157434 -10.833336 0 528700 -10.833348 -10.833348 -0.80772859 -0.91566011 -1.1605731 -0.34695251 -10.833348 0 528800 -10.833351 -10.833351 -0.065682531 -0.41477924 -0.10484372 0.32257536 -10.833351 0 528900 -10.833353 -10.833353 -0.058146876 0.22280217 0.086838023 -0.48408082 -10.833353 0 529000 -10.833353 -10.833353 0.0019891924 -0.00075938847 0.0020845433 0.0046424223 -10.833353 0 529100 -10.833353 -10.833353 2.8640556e-05 0.00016584897 -9.3988652e-05 1.4061347e-05 -10.833353 0 529200 -10.833353 -10.833353 7.5883825e-06 3.3178623e-05 7.0461525e-05 -8.0875001e-05 -10.833353 0 529201 -10.833353 -10.833353 -0.00018894613 -0.00037799637 -2.386923e-05 -0.0001649728 -10.833353 0 Loop time of 4.35947 on 1 procs for 676 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 = -10.8330367466 -10.8333533128 -10.8333533128 Force two-norm initial, final = 0.0668593 1.08741e-06 Force max component initial, final = 0.062629 9.93001e-07 Final line search alpha, max atom move = 1 9.93001e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5912 | 3.5912 | 3.5912 | 0.0 | 82.38 Neigh | 0.09529 | 0.09529 | 0.09529 | 0.0 | 2.19 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 3.79 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.03 Other | | 0.5061 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529201 -10.838283 -10.838283 -7.1627673 5.5061196 -4.7779802 -22.216441 -10.838283 0 529300 -10.83856 -10.83856 0.029432882 0.66441832 0.60418474 -1.1803044 -10.83856 0 529400 -10.838561 -10.838561 -0.013860557 8.6178216e-05 0.00095661125 -0.04262446 -10.838561 0 529500 -10.838561 -10.838561 -0.014844341 -0.0079975825 -0.022213913 -0.014321527 -10.838561 0 529600 -10.838561 -10.838561 -0.0010159008 -0.0072331088 -0.00012741179 0.0043128181 -10.838561 0 529700 -10.838561 -10.838561 0.00010195695 0.00011868 0.00024321267 -5.602181e-05 -10.838561 0 529704 -10.838561 -10.838561 0.00011086892 0.00073037981 0.00021894489 -0.00061671794 -10.838561 0 Loop time of 3.24989 on 1 procs for 503 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 = -10.8382829976 -10.8385609044 -10.8385609044 Force two-norm initial, final = 0.062782 2.58778e-06 Force max component initial, final = 0.0583724 1.91813e-06 Final line search alpha, max atom move = 1 1.91813e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7248 | 2.7248 | 2.7248 | 0.0 | 83.84 Neigh | 0.067698 | 0.067698 | 0.067698 | 0.0 | 2.08 Comm | 0.18353 | 0.18353 | 0.18353 | 0.0 | 5.65 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.03 Other | | 0.2727 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529704 -10.842536 -10.842536 -5.698545 5.3492419 -4.6308638 -17.814013 -10.842536 0 529800 -10.842714 -10.842714 0.29174703 0.42791868 0.27317917 0.17414324 -10.842714 0 529900 -10.842716 -10.842716 0.017912425 -0.0034062376 -0.018415741 0.075559253 -10.842716 0 530000 -10.842716 -10.842716 -0.020723391 -0.05614086 -0.010499177 0.0044698627 -10.842716 0 530100 -10.842716 -10.842716 0.00051379532 0.00045022739 0.0026189991 -0.0015278406 -10.842716 0 530200 -10.842716 -10.842716 0.00066451205 -0.0010609183 0.0004848786 0.0025695759 -10.842716 0 530300 -10.842716 -10.842716 1.4038528e-05 5.0703957e-06 2.4178527e-05 1.2866661e-05 -10.842716 0 530400 -10.842716 -10.842716 2.3548396e-07 9.1973002e-08 3.2263734e-07 2.9184153e-07 -10.842716 0 530410 -10.842716 -10.842716 -3.6465557e-09 -1.2663233e-07 1.0375274e-07 1.1939924e-08 -10.842716 0 Loop time of 4.50567 on 1 procs for 706 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8425360501 -10.8427157009 -10.8427157009 Force two-norm initial, final = 0.0514193 7.25888e-10 Force max component initial, final = 0.0467919 3.32488e-10 Final line search alpha, max atom move = 0.5 1.66244e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7604 | 3.7604 | 3.7604 | 0.0 | 83.46 Neigh | 0.045229 | 0.045229 | 0.045229 | 0.0 | 1.00 Comm | 0.2021 | 0.2021 | 0.2021 | 0.0 | 4.49 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.03 Other | | 0.4963 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530410 -10.84497 -10.84497 -3.1960032 4.7001737 -4.065352 -10.222831 -10.84497 0 530500 -10.845032 -10.845032 -0.15287346 -0.15179673 -0.065258421 -0.24156522 -10.845032 0 530600 -10.845032 -10.845032 -0.042742234 -0.089094524 -0.026133017 -0.012999163 -10.845032 0 530700 -10.845032 -10.845032 3.7444859e-06 -8.925689e-05 0.00030118889 -0.00020069854 -10.845032 0 530770 -10.845032 -10.845032 3.1170228e-08 1.691781e-06 -3.6448169e-06 2.0465467e-06 -10.845032 0 Loop time of 2.2909 on 1 procs for 360 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8449703019 -10.8450322121 -10.8450322121 Force two-norm initial, final = 0.0320085 1.57201e-08 Force max component initial, final = 0.0268463 9.57157e-09 Final line search alpha, max atom move = 0.5 4.78579e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9688 | 1.9688 | 1.9688 | 0.0 | 85.94 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 1.96 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 6.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.1226 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 530770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530770 -10.844891 -10.844891 0.22532918 3.5067962 -3.0817884 0.25097971 -10.844891 0 530800 -10.844897 -10.844897 -0.10215253 0.35672631 0.06078676 -0.72397067 -10.844897 0 530900 -10.844898 -10.844898 0.039615831 0.094536836 -0.065844952 0.090155609 -10.844898 0 531000 -10.844898 -10.844898 -0.001128604 -0.00030314995 0.0015654914 -0.0046481533 -10.844898 0 531097 -10.844898 -10.844898 8.0252921e-06 0.00012612348 -3.045294e-05 -7.1594669e-05 -10.844898 0 Loop time of 1.92972 on 1 procs for 327 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 = -10.8448911379 -10.8448976219 -10.8448976219 Force two-norm initial, final = 0.0124295 4.39715e-07 Force max component initial, final = 0.00920813 3.31149e-07 Final line search alpha, max atom move = 1 3.31149e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 73.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 6.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.3779 | | | 19.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531097 -10.842059 -10.842059 4.0281841 1.8528512 -1.8338367 12.065538 -10.842059 0 531100 -10.842066 -10.842066 4.2977825 0.65489929 2.2383788 10.000069 -10.842066 0 531200 -10.842141 -10.842141 0.0041903503 0.05786699 -0.038940921 -0.0063550176 -10.842141 0 531300 -10.842141 -10.842141 0.0050070671 0.01049681 0.0031291329 0.0013952588 -10.842141 0 531400 -10.842141 -10.842141 -0.0015629691 -0.0038877175 0.004751119 -0.0055523089 -10.842141 0 531500 -10.842141 -10.842141 -7.5954105e-05 -0.00016953533 -4.6753617e-06 -5.3651623e-05 -10.842141 0 531562 -10.842141 -10.842141 1.2883781e-05 1.6510491e-05 9.093313e-06 1.3047538e-05 -10.842141 0 Loop time of 2.75858 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 = -10.8420594605 -10.84214134 -10.84214134 Force two-norm initial, final = 0.0332626 7.32586e-08 Force max component initial, final = 0.0316819 4.33601e-08 Final line search alpha, max atom move = 1 4.33601e-08 Iterations, force evaluations = 465 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2342 | 2.2342 | 2.2342 | 0.0 | 80.99 Neigh | 0.024665 | 0.024665 | 0.024665 | 0.0 | 0.89 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 4.15 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.03 Other | | 0.3841 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531562 -10.836859 -10.836859 7.4099688 -0.063086592 -0.602091 22.895084 -10.836859 0 531600 -10.837112 -10.837112 -1.0026386 -1.3966232 0.64001805 -2.2513106 -10.837112 0 531700 -10.837126 -10.837126 -0.081463561 -0.26499611 -0.11615324 0.13675867 -10.837126 0 531800 -10.837126 -10.837126 -0.034253733 -0.064030129 -0.064405315 0.025674244 -10.837126 0 531900 -10.837126 -10.837126 -0.012876648 -0.014558087 -0.05763971 0.033567852 -10.837126 0 532000 -10.837126 -10.837126 0.0010123941 -0.00180337 0.020613388 -0.015772836 -10.837126 0 532100 -10.837126 -10.837126 8.7166361e-05 0.00020310785 0.00058152138 -0.00052313014 -10.837126 0 532200 -10.837126 -10.837126 2.6722817e-05 -4.3723237e-05 -9.588415e-05 0.00021977584 -10.837126 0 532300 -10.837126 -10.837126 -5.1135373e-05 2.9451328e-07 0.00015673122 -0.00031043185 -10.837126 0 532325 -10.837126 -10.837126 0.00018031894 -0.00012306999 7.2616028e-05 0.0005914108 -10.837126 0 Loop time of 4.37482 on 1 procs for 763 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 = -10.8368591065 -10.8371264476 -10.8371264476 Force two-norm initial, final = 0.061674 1.60649e-06 Force max component initial, final = 0.0601268 1.55303e-06 Final line search alpha, max atom move = 1 1.55303e-06 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6842 | 3.6842 | 3.6842 | 0.0 | 84.21 Neigh | 0.024811 | 0.024811 | 0.024811 | 0.0 | 0.57 Comm | 0.20695 | 0.20695 | 0.20695 | 0.0 | 4.73 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.03 Other | | 0.457 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 532325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532325 -10.830107 -10.830107 9.7755409 -1.9267395 0.32756766 30.925795 -10.830107 0 532400 -10.830553 -10.830553 -0.33296003 -1.1864721 -0.84593865 1.0335306 -10.830553 0 532500 -10.830571 -10.830571 -0.5968005 0.39940495 -1.4008835 -0.78892298 -10.830571 0 532600 -10.830573 -10.830573 -0.25907446 0.064120096 -0.74846064 -0.092882827 -10.830573 0 532700 -10.830575 -10.830575 -0.3167552 -0.33750095 -0.50047623 -0.11228842 -10.830575 0 532800 -10.830575 -10.830575 -0.030312556 -0.043193934 -0.033147724 -0.014596011 -10.830575 0 532900 -10.830575 -10.830575 -0.0034350242 -0.0052779292 -0.0088540043 0.0038268609 -10.830575 0 533000 -10.830575 -10.830575 -0.0044560156 -0.01479118 -0.012965954 0.014389087 -10.830575 0 533100 -10.830575 -10.830575 0.0012176603 0.0021523504 0.0024021863 -0.00090155573 -10.830575 0 533200 -10.830575 -10.830575 0.00054600971 0.00056526842 0.0010230849 4.9675845e-05 -10.830575 0 533300 -10.830575 -10.830575 4.6691011e-06 5.2180405e-06 4.0465e-06 4.7427627e-06 -10.830575 0 533302 -10.830575 -10.830575 -1.6955442e-05 -1.5284277e-05 -7.8137301e-06 -2.7768318e-05 -10.830575 0 Loop time of 5.76228 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8301072506 -10.8305748671 -10.8305748671 Force two-norm initial, final = 0.0833957 8.65308e-08 Force max component initial, final = 0.0812386 7.29373e-08 Final line search alpha, max atom move = 1 7.29373e-08 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1083 | 5.1083 | 5.1083 | 0.0 | 88.65 Neigh | 0.05845 | 0.05845 | 0.05845 | 0.0 | 1.01 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 2.74 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.03 Other | | 0.4355 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 533302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533302 -10.822702 -10.822702 11.149332 -3.1674873 1.0040237 35.611458 -10.822702 0 533400 -10.823299 -10.823299 0.67146007 0.42562688 0.52566784 1.0630855 -10.823299 0 533500 -10.823302 -10.823302 -0.13925527 0.068263819 -0.072677654 -0.41335196 -10.823302 0 533600 -10.823302 -10.823302 -0.0059469321 0.0086376782 -0.10554351 0.079065038 -10.823302 0 533700 -10.823302 -10.823302 0.0094423287 0.02425589 -0.007914973 0.011986069 -10.823302 0 533800 -10.823302 -10.823302 0.0011046966 0.0027849963 -0.00011602177 0.00064511532 -10.823302 0 533900 -10.823302 -10.823302 0.00016884734 0.00039448999 2.0174085e-05 9.1877934e-05 -10.823302 0 534000 -10.823302 -10.823302 8.5582505e-07 2.4529436e-06 -3.1995965e-07 4.3449126e-07 -10.823302 0 534100 -10.823302 -10.823302 -2.0930953e-06 -2.3947997e-06 -2.5185635e-06 -1.3659226e-06 -10.823302 0 534141 -10.823302 -10.823302 2.0835788e-06 2.1698669e-06 2.1067864e-06 1.9740829e-06 -10.823302 0 Loop time of 5.08675 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 = -10.8227016798 -10.8233024235 -10.8233024235 Force two-norm initial, final = 0.0961999 9.64684e-09 Force max component initial, final = 0.0935812 5.70539e-09 Final line search alpha, max atom move = 1 5.70539e-09 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2239 | 4.2239 | 4.2239 | 0.0 | 83.04 Neigh | 0.11602 | 0.11602 | 0.11602 | 0.0 | 2.28 Comm | 0.20665 | 0.20665 | 0.20665 | 0.0 | 4.06 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.038325 | 0.038325 | 0.038325 | 0.0 | 0.75 Other | | 0.5016 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 534141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534141 -10.815379 -10.815379 11.584537 -3.671897 1.4280767 36.99743 -10.815379 0 534200 -10.816002 -10.816002 0.18452668 0.15555209 0.20363921 0.19438875 -10.816002 0 534300 -10.816013 -10.816013 0.092225811 0.063138807 0.20753285 0.0060057765 -10.816013 0 534400 -10.816014 -10.816014 0.039132057 0.11557256 0.0071651317 -0.0053415172 -10.816014 0 534500 -10.816014 -10.816014 -0.20372473 -0.22434104 -0.22194673 -0.16488641 -10.816014 0 534600 -10.816014 -10.816014 0.0016518042 0.0063064823 0.0048962016 -0.0062472713 -10.816014 0 534700 -10.816014 -10.816014 0.00024338198 7.1996506e-05 3.9638235e-05 0.00061851119 -10.816014 0 534800 -10.816014 -10.816014 -7.9831192e-06 -1.4021351e-05 -3.4190682e-06 -6.5089387e-06 -10.816014 0 534847 -10.816014 -10.816014 4.3227141e-09 7.9202447e-09 -5.4989999e-10 5.5977975e-09 -10.816014 0 Loop time of 4.11993 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8153789224 -10.8160136961 -10.8160136961 Force two-norm initial, final = 0.100028 1.77568e-09 Force max component initial, final = 0.0972651 3.74055e-10 Final line search alpha, max atom move = 0.5 1.87028e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5238 | 3.5238 | 3.5238 | 0.0 | 85.53 Neigh | 0.059713 | 0.059713 | 0.059713 | 0.0 | 1.45 Comm | 0.083214 | 0.083214 | 0.083214 | 0.0 | 2.02 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.03 Other | | 0.4516 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 534847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534847 -10.813265 -10.813265 3.9952536 0.80264205 -1.8545581 13.037677 -10.813265 0 534900 -10.813344 -10.813344 -1.3027896 -0.9466625 -1.1147451 -1.8469611 -10.813344 0 535000 -10.81335 -10.81335 -0.25819074 -0.05735334 -0.2989475 -0.41827139 -10.81335 0 535100 -10.813351 -10.813351 0.031706581 -0.070782531 -0.062254161 0.22815644 -10.813351 0 535200 -10.813351 -10.813351 0.015346549 -0.33305697 0.091474079 0.28762254 -10.813351 0 535300 -10.813351 -10.813351 -0.01214334 -0.024542898 -0.038389681 0.026502558 -10.813351 0 535400 -10.813351 -10.813351 -2.0260648e-05 5.3024039e-05 1.0734712e-05 -0.00012454069 -10.813351 0 535500 -10.813351 -10.813351 6.9802981e-06 9.6153319e-06 3.4622343e-07 1.0979339e-05 -10.813351 0 535593 -10.813351 -10.813351 -4.2018562e-07 4.3168152e-07 -1.1574069e-06 -5.3483142e-07 -10.813351 0 Loop time of 4.32509 on 1 procs for 746 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 = -10.8132653571 -10.8133514397 -10.8133514397 Force two-norm initial, final = 0.0355002 3.99011e-09 Force max component initial, final = 0.0342917 3.04483e-09 Final line search alpha, max atom move = 1 3.04483e-09 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7562 | 3.7562 | 3.7562 | 0.0 | 86.85 Neigh | 0.019625 | 0.019625 | 0.019625 | 0.0 | 0.45 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 3.26 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.03 Other | | 0.4068 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 535593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535593 -10.805832 -10.805832 11.413007 -3.5516152 1.1859988 36.604637 -10.805832 0 535600 -10.806241 -10.806241 1.9982099 1.1771709 1.478226 3.3392328 -10.806241 0 535700 -10.806436 -10.806436 -0.2451308 -0.14601176 -0.3635853 -0.22579533 -10.806436 0 535800 -10.806443 -10.806443 0.1213196 0.26351208 -0.030851904 0.13129863 -10.806443 0 535900 -10.806443 -10.806443 0.019795954 -0.021807366 0.038898195 0.042297033 -10.806443 0 536000 -10.806444 -10.806444 0.013259853 0.018781074 0.016670348 0.004328136 -10.806444 0 536100 -10.806444 -10.806444 0.0090111255 -0.0039303157 0.019612076 0.011351617 -10.806444 0 536200 -10.806444 -10.806444 0.0046790473 0.00048190967 0.018402546 -0.0048473138 -10.806444 0 536300 -10.806444 -10.806444 0.0010702495 0.001200482 0.0011637292 0.00084653726 -10.806444 0 536400 -10.806444 -10.806444 -0.0020470292 -0.0035391135 -0.0020022147 -0.00059975943 -10.806444 0 536500 -10.806444 -10.806444 -1.9956583e-06 8.4272142e-07 -2.5553407e-08 -6.804143e-06 -10.806444 0 536600 -10.806444 -10.806444 7.0149075e-07 1.6107342e-06 1.7203323e-06 -1.2265943e-06 -10.806444 0 536627 -10.806444 -10.806444 -2.6708833e-06 -5.9527464e-06 -4.4100561e-06 2.3501526e-06 -10.806444 0 Loop time of 6.24737 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8058322244 -10.8064439849 -10.8064439849 Force two-norm initial, final = 0.0988969 2.04766e-08 Force max component initial, final = 0.0962943 1.56689e-08 Final line search alpha, max atom move = 1 1.56689e-08 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0727 | 5.0727 | 5.0727 | 0.0 | 81.20 Neigh | 0.11378 | 0.11378 | 0.11378 | 0.0 | 1.82 Comm | 0.24528 | 0.24528 | 0.24528 | 0.0 | 3.93 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.36 Other | | 0.7928 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 536627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536627 -10.799906 -10.799906 10.132988 -3.6522625 1.2139046 32.837322 -10.799906 0 536700 -10.800392 -10.800392 0.20472627 0.22858399 -0.35414575 0.73974055 -10.800392 0 536800 -10.800398 -10.800398 0.1010716 -0.021303784 0.038811209 0.28570736 -10.800398 0 536900 -10.800399 -10.800399 0.011305314 0.10216903 0.043774291 -0.11202737 -10.800399 0 537000 -10.800399 -10.800399 -0.0084187003 0.024667847 -0.046707609 -0.0032163383 -10.800399 0 537100 -10.800399 -10.800399 -0.0074307085 -0.02717129 -0.025039125 0.02991829 -10.800399 0 537200 -10.8004 -10.8004 -0.002356628 -0.014771081 0.0076971344 4.0621533e-06 -10.8004 0 537300 -10.8004 -10.8004 -0.0001036891 -3.9358606e-06 0.00021966051 -0.00052679194 -10.8004 0 537400 -10.8004 -10.8004 5.134431e-06 5.4665658e-06 1.8979914e-06 8.0387357e-06 -10.8004 0 537500 -10.8004 -10.8004 2.3975992e-07 2.0203897e-07 1.0897672e-07 4.0826406e-07 -10.8004 0 537600 -10.8004 -10.8004 2.5481197e-08 -8.0799837e-09 3.4033343e-08 5.0490231e-08 -10.8004 0 537665 -10.8004 -10.8004 -1.8960989e-10 -1.316809e-10 -1.5109851e-10 -2.8605027e-10 -10.8004 0 Loop time of 6.271 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.799906272 -10.8003995043 -10.8003995043 Force two-norm initial, final = 0.0888429 1.35265e-12 Force max component initial, final = 0.086426 7.52854e-13 Final line search alpha, max atom move = 1 7.52854e-13 Iterations, force evaluations = 1038 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2533 | 5.2533 | 5.2533 | 0.0 | 83.77 Neigh | 0.075029 | 0.075029 | 0.075029 | 0.0 | 1.20 Comm | 0.23364 | 0.23364 | 0.23364 | 0.0 | 3.73 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.06318 | 0.06318 | 0.06318 | 0.0 | 1.01 Other | | 0.6456 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 537665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537665 -10.794978 -10.794978 8.5859159 -3.4016377 1.0647053 28.09468 -10.794978 0 537700 -10.795316 -10.795316 2.3007588 5.8737463 2.0344847 -1.0059546 -10.795316 0 537800 -10.795338 -10.795338 0.24862838 0.44658725 -0.14104345 0.44034134 -10.795338 0 537900 -10.79534 -10.79534 0.076776467 0.27831851 -0.056074307 0.0080851928 -10.79534 0 538000 -10.795341 -10.795341 -0.23351297 -0.19774764 -0.13526975 -0.36752153 -10.795341 0 538100 -10.795342 -10.795342 -0.0025254305 -0.0034947192 -0.0033961629 -0.00068540946 -10.795342 0 538200 -10.795342 -10.795342 -0.003414269 -0.0024665722 -0.0049444419 -0.002831793 -10.795342 0 538300 -10.795342 -10.795342 -0.0011645152 -0.0029418851 0.0006449098 -0.0011965704 -10.795342 0 538346 -10.795342 -10.795342 -5.6789068e-05 -0.00012124941 1.9858937e-05 -6.8976726e-05 -10.795342 0 Loop time of 4.12229 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 = -10.7949780198 -10.7953421947 -10.7953421947 Force two-norm initial, final = 0.0760942 5.19508e-07 Force max component initial, final = 0.0739772 3.19414e-07 Final line search alpha, max atom move = 1 3.19414e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4635 | 3.4635 | 3.4635 | 0.0 | 84.02 Neigh | 0.061775 | 0.061775 | 0.061775 | 0.0 | 1.50 Comm | 0.13884 | 0.13884 | 0.13884 | 0.0 | 3.37 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.042227 | 0.042227 | 0.042227 | 0.0 | 1.02 Other | | 0.4157 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 538346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538346 -10.791037 -10.791037 6.6654739 -3.2466407 0.74338327 22.499679 -10.791037 0 538400 -10.791268 -10.791268 -0.8583578 -0.27481213 -1.1188926 -1.1813687 -10.791268 0 538500 -10.791273 -10.791273 -0.34291234 -0.87392519 -0.13522956 -0.019582263 -10.791273 0 538600 -10.791275 -10.791275 -0.22814489 -0.04420118 -0.29805247 -0.34218101 -10.791275 0 538700 -10.791276 -10.791276 0.057186004 0.023091682 0.075870367 0.072595963 -10.791276 0 538800 -10.791277 -10.791277 -0.0016011205 0.001861611 0.00087803248 -0.0075430051 -10.791277 0 538900 -10.791277 -10.791277 -0.0012597419 -0.00064228286 -0.0019571315 -0.0011798115 -10.791277 0 539000 -10.791277 -10.791277 -0.00044471159 -0.0005035563 0.00068450641 -0.0015150849 -10.791277 0 539010 -10.791277 -10.791277 -2.2799766e-06 -0.00085895589 0.00061070224 0.00024141372 -10.791277 0 Loop time of 4.02672 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 = -10.7910374828 -10.7912772685 -10.7912772685 Force two-norm initial, final = 0.0611391 2.88533e-06 Force max component initial, final = 0.0592685 2.2635e-06 Final line search alpha, max atom move = 1 2.2635e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4364 | 3.4364 | 3.4364 | 0.0 | 85.34 Neigh | 0.069825 | 0.069825 | 0.069825 | 0.0 | 1.73 Comm | 0.097222 | 0.097222 | 0.097222 | 0.0 | 2.41 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.03 Other | | 0.4218 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539010 -10.788013 -10.788013 4.8171781 -2.8151652 0.41494037 16.851759 -10.788013 0 539100 -10.78815 -10.78815 -0.063500284 0.18944013 -0.20677881 -0.17316218 -10.78815 0 539200 -10.788152 -10.788152 -0.10285909 -0.10491931 -0.17419379 -0.029464176 -10.788152 0 539300 -10.788153 -10.788153 0.0089789535 0.011618173 -0.0049287313 0.020247419 -10.788153 0 539400 -10.788153 -10.788153 0.0019145363 -0.0020945226 -0.00025011995 0.0080882516 -10.788153 0 539500 -10.788153 -10.788153 0.00010796973 -0.0024470113 0.0014101754 0.0013607451 -10.788153 0 539600 -10.788153 -10.788153 -4.954911e-05 -0.00031906588 -7.6983194e-05 0.00024740175 -10.788153 0 539700 -10.788153 -10.788153 -7.7812155e-05 -7.6755547e-05 -0.00012246811 -3.4212814e-05 -10.788153 0 539716 -10.788153 -10.788153 -3.7672292e-08 -3.3120183e-06 3.5572703e-06 -3.5826889e-07 -10.788153 0 Loop time of 4.20632 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7880131708 -10.7881529485 -10.7881529485 Force two-norm initial, final = 0.0459738 7.95761e-08 Force max component initial, final = 0.0444052 2.04696e-08 Final line search alpha, max atom move = 0.5 1.02348e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5777 | 3.5777 | 3.5777 | 0.0 | 85.06 Neigh | 0.046198 | 0.046198 | 0.046198 | 0.0 | 1.10 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 3.50 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.52 Other | | 0.4132 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539716 -10.785866 -10.785866 3.3598075 -1.8170926 0.26994465 11.626571 -10.785866 0 539800 -10.785934 -10.785934 -0.077769807 0.63624539 -0.53847578 -0.33107903 -10.785934 0 539900 -10.785935 -10.785935 -0.010224333 -0.11457961 -0.062934305 0.14684092 -10.785935 0 540000 -10.785935 -10.785935 0.007923143 -0.039540363 0.08603728 -0.022727488 -10.785935 0 540100 -10.785935 -10.785935 -0.009506016 -0.0091234467 -0.015092727 -0.0043018744 -10.785935 0 540200 -10.785935 -10.785935 -0.0019256455 -0.020232231 0.019012829 -0.0045575347 -10.785935 0 540300 -10.785935 -10.785935 8.934203e-05 0.0002063694 5.0458766e-05 1.1197921e-05 -10.785935 0 540400 -10.785935 -10.785935 3.0792617e-05 2.8039244e-05 1.0364523e-05 5.3974083e-05 -10.785935 0 540423 -10.785935 -10.785935 -4.3301025e-08 8.3047941e-09 -8.5566963e-08 -5.2640905e-08 -10.785935 0 Loop time of 4.23653 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7858657202 -10.7859354485 -10.7859354485 Force two-norm initial, final = 0.0317006 5.91222e-09 Force max component initial, final = 0.030644 1.22122e-09 Final line search alpha, max atom move = 0.5 6.10609e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4764 | 3.4764 | 3.4764 | 0.0 | 82.06 Neigh | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.58 Comm | 0.2865 | 0.2865 | 0.2865 | 0.0 | 6.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.51 Other | | 0.4269 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 540423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540423 -10.784592 -10.784592 1.9056999 -0.97355858 0.13790592 6.5527524 -10.784592 0 540500 -10.784616 -10.784616 0.11200079 0.035076028 0.3006585 0.0002678313 -10.784616 0 540600 -10.784617 -10.784617 0.0095012301 0.0090731322 0.012434539 0.0069960192 -10.784617 0 540700 -10.784617 -10.784617 0.0015667393 -0.0026206824 0.0032054521 0.0041154483 -10.784617 0 540800 -10.784617 -10.784617 -0.00097054506 -0.0027128025 0.0017336654 -0.0019324981 -10.784617 0 540900 -10.784617 -10.784617 -0.00010888267 -0.0001072684 -0.00011194022 -0.0001074394 -10.784617 0 540958 -10.784617 -10.784617 1.4101807e-05 -3.9041295e-06 1.4620476e-05 3.1589074e-05 -10.784617 0 Loop time of 3.20318 on 1 procs for 535 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 = -10.7845924847 -10.7846168058 -10.7846168058 Force two-norm initial, final = 0.0178896 9.24323e-08 Force max component initial, final = 0.017274 8.32735e-08 Final line search alpha, max atom move = 1 8.32735e-08 Iterations, force evaluations = 535 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6697 | 2.6697 | 2.6697 | 0.0 | 83.34 Neigh | 0.064387 | 0.064387 | 0.064387 | 0.0 | 2.01 Comm | 0.055677 | 0.055677 | 0.055677 | 0.0 | 1.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.03 Other | | 0.4122 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540958 -10.784207 -10.784207 0.39928884 -0.40095658 0.0046730115 1.5941501 -10.784207 0 541000 -10.78421 -10.78421 0.021468311 -0.025631106 0.078408442 0.011627596 -10.78421 0 541100 -10.78421 -10.78421 -0.085295629 -0.042785886 -0.14668855 -0.06641245 -10.78421 0 541200 -10.78421 -10.78421 0.030618562 0.037891852 0.048701989 0.0052618458 -10.78421 0 541300 -10.78421 -10.78421 -0.0030356411 -0.015077062 -0.013423456 0.019393594 -10.78421 0 541400 -10.78421 -10.78421 -0.0086396203 -0.0088244125 -0.0095361891 -0.0075582593 -10.78421 0 541500 -10.78421 -10.78421 0.0026251765 0.0030015934 0.0030550314 0.0018189048 -10.78421 0 541600 -10.78421 -10.78421 -3.2266596e-05 -4.1959946e-05 -3.8490101e-05 -1.634974e-05 -10.78421 0 541609 -10.78421 -10.78421 4.8933077e-06 1.2432505e-05 1.1763504e-05 -9.5160863e-06 -10.78421 0 Loop time of 3.89159 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7842071522 -10.7842099964 -10.7842099964 Force two-norm initial, final = 0.00454399 5.41917e-08 Force max component initial, final = 0.00420283 3.27781e-08 Final line search alpha, max atom move = 1 3.27781e-08 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4251 | 3.4251 | 3.4251 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059808 | 0.059808 | 0.059808 | 0.0 | 1.54 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.03 Other | | 0.4051 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541609 -10.784719 -10.784719 -1.0943108 -0.017933265 -0.083973773 -3.1810254 -10.784719 0 541700 -10.784725 -10.784725 0.00041826312 0.0046571665 -0.0074078824 0.0040055053 -10.784725 0 541800 -10.784725 -10.784725 0.00097291051 -0.00081188931 0.0029764883 0.0007541325 -10.784725 0 541900 -10.784725 -10.784725 0.00035095782 0.00027184896 0.00049253345 0.00028849105 -10.784725 0 541964 -10.784725 -10.784725 -3.8893986e-07 -1.2873399e-06 -2.7012412e-06 2.8217615e-06 -10.784725 0 Loop time of 2.1116 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7847194741 -10.7847245658 -10.7847245658 Force two-norm initial, final = 0.00854463 2.28923e-07 Force max component initial, final = 0.00838668 4.86931e-08 Final line search alpha, max atom move = 0.5 2.43465e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7416 | 1.7416 | 1.7416 | 0.0 | 82.48 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Comm | 0.073682 | 0.073682 | 0.073682 | 0.0 | 3.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Other | | 0.2944 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541964 -10.786114 -10.786114 -2.4159939 0.5762116 -0.16696481 -7.6572286 -10.786114 0 542000 -10.786142 -10.786142 -0.076731344 -0.14481112 -0.061196212 -0.024186702 -10.786142 0 542100 -10.786144 -10.786144 0.0022539819 0.0030159453 -0.0080704937 0.011816494 -10.786144 0 542200 -10.786144 -10.786144 0.0081067287 0.021070284 -0.022382722 0.025632624 -10.786144 0 542300 -10.786144 -10.786144 4.4032762e-05 0.00021041359 -0.00012524553 4.6930227e-05 -10.786144 0 542320 -10.786144 -10.786144 9.6272633e-07 1.9892932e-06 1.0437677e-06 -1.4488193e-07 -10.786144 0 Loop time of 2.11109 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7861141662 -10.7861435343 -10.7861435343 Force two-norm initial, final = 0.0206414 2.47416e-07 Force max component initial, final = 0.020187 7.53265e-08 Final line search alpha, max atom move = 0.5 3.76633e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.79 | 1.79 | 1.79 | 0.0 | 84.79 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 2.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.27 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542320 -10.788374 -10.788374 -3.5430357 1.4855353 -0.23247113 -11.882171 -10.788374 0 542400 -10.788446 -10.788446 0.087659269 0.12468967 0.1295833 0.0087048365 -10.788446 0 542500 -10.788447 -10.788447 0.050534319 0.083887261 -0.04059057 0.10830627 -10.788447 0 542600 -10.788447 -10.788447 0.051262874 0.097076624 -0.025535063 0.08224706 -10.788447 0 542700 -10.788447 -10.788447 -0.011986798 -0.034467454 -0.030756151 0.02926321 -10.788447 0 542800 -10.788447 -10.788447 -0.00063377079 0.0027375026 -0.0014695989 -0.0031692161 -10.788447 0 542900 -10.788447 -10.788447 -4.3892992e-06 -2.936256e-06 1.2799303e-05 -2.3030945e-05 -10.788447 0 543000 -10.788447 -10.788447 -1.5437097e-06 -3.3484494e-06 -1.7753318e-06 4.9265194e-07 -10.788447 0 543031 -10.788447 -10.788447 -2.2844286e-09 -3.907863e-08 6.6644784e-08 -3.441944e-08 -10.788447 0 Loop time of 4.29828 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7883736737 -10.7884469221 -10.7884469221 Force two-norm initial, final = 0.0322079 6.74199e-10 Force max component initial, final = 0.0313215 1.7921e-10 Final line search alpha, max atom move = 0.5 8.96052e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5913 | 3.5913 | 3.5913 | 0.0 | 83.55 Neigh | 0.040907 | 0.040907 | 0.040907 | 0.0 | 0.95 Comm | 0.24963 | 0.24963 | 0.24963 | 0.0 | 5.81 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.03 Other | | 0.4148 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 543031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543031 -10.791501 -10.791501 -4.6269185 2.5114782 -0.3323983 -16.059835 -10.791501 0 543100 -10.791636 -10.791636 -0.097627677 -0.43950031 0.30476056 -0.15814327 -10.791636 0 543200 -10.791638 -10.791638 -1.2328242e-05 -0.0019535686 -0.0085729905 0.010489574 -10.791638 0 543300 -10.791638 -10.791638 -0.0016353985 -0.0027726909 -0.0018595548 -0.00027394977 -10.791638 0 543356 -10.791638 -10.791638 -6.610589e-05 0.00024969995 0.00021438412 -0.00066240174 -10.791638 0 Loop time of 2.00539 on 1 procs for 325 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 = -10.7915010769 -10.7916382664 -10.7916382664 Force two-norm initial, final = 0.0437239 2.06064e-06 Force max component initial, final = 0.0423262 1.74579e-06 Final line search alpha, max atom move = 1 1.74579e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7444 | 1.7444 | 1.7444 | 0.0 | 86.99 Neigh | 0.10307 | 0.10307 | 0.10307 | 0.0 | 5.14 Comm | 0.052873 | 0.052873 | 0.052873 | 0.0 | 2.64 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.03 Other | | 0.1043 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543356 -10.795528 -10.795528 -6.0343015 2.9960572 -0.6482424 -20.450719 -10.795528 0 543400 -10.79574 -10.79574 -1.2914676 -1.7715193 -1.1901782 -0.91270544 -10.79574 0 543500 -10.795751 -10.795751 0.95359237 1.2214084 1.1911512 0.4482175 -10.795751 0 543600 -10.795753 -10.795753 -0.10575834 -0.21325011 -0.1748469 0.070822006 -10.795753 0 543700 -10.795753 -10.795753 0.0035896819 0.02339525 0.074108273 -0.086734477 -10.795753 0 543800 -10.795753 -10.795753 0.014487349 0.039256183 -0.048157242 0.052363105 -10.795753 0 543900 -10.795753 -10.795753 0.0012597024 -0.0025622354 0.0032396929 0.0031016496 -10.795753 0 544000 -10.795753 -10.795753 8.1557596e-05 8.724481e-05 6.8876186e-05 8.8551793e-05 -10.795753 0 544067 -10.795753 -10.795753 -8.8306943e-07 5.5522134e-06 -2.9104794e-07 -7.9103738e-06 -10.795753 0 Loop time of 4.33025 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7955275915 -10.7957530597 -10.7957530597 Force two-norm initial, final = 0.0556027 5.46153e-08 Force max component initial, final = 0.0538853 2.08431e-08 Final line search alpha, max atom move = 0.5 1.04216e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7747 | 3.7747 | 3.7747 | 0.0 | 87.17 Neigh | 0.010781 | 0.010781 | 0.010781 | 0.0 | 0.25 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 2.39 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.03 Other | | 0.4395 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544067 -10.800504 -10.800504 -7.5607823 3.1154998 -0.98284572 -24.815001 -10.800504 0 544100 -10.800795 -10.800795 0.1473617 0.37883774 -2.045679 2.1089264 -10.800795 0 544200 -10.800838 -10.800838 0.039257347 0.11779585 0.015079899 -0.015103712 -10.800838 0 544300 -10.800839 -10.800839 0.075052014 0.096389909 0.017151712 0.11161442 -10.800839 0 544400 -10.800839 -10.800839 0.035821744 0.11219511 0.013119239 -0.017849111 -10.800839 0 544500 -10.800839 -10.800839 0.0058725173 0.017348022 0.016664556 -0.016395027 -10.800839 0 544600 -10.800839 -10.800839 0.0073533647 -0.0071264483 -0.004580139 0.033766681 -10.800839 0 544700 -10.800839 -10.800839 0.0025458582 0.0012343911 0.017090086 -0.010686903 -10.800839 0 544800 -10.800839 -10.800839 -0.001585477 -0.00031507953 -0.0032705452 -0.0011708063 -10.800839 0 544900 -10.800839 -10.800839 3.5187529e-05 -0.00074455811 0.0017097114 -0.00085959072 -10.800839 0 545000 -10.800839 -10.800839 0.00051541049 -0.00014489535 0.00022418841 0.0014669384 -10.800839 0 545100 -10.800839 -10.800839 -3.1667756e-05 -2.3498331e-05 -4.7596854e-05 -2.3908082e-05 -10.800839 0 545111 -10.800839 -10.800839 -6.5594503e-06 -1.0456183e-05 -3.6485169e-06 -5.5736507e-06 -10.800839 0 Loop time of 6.41301 on 1 procs for 1044 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 = -10.8005036668 -10.8008388269 -10.8008388269 Force two-norm initial, final = 0.0672832 3.50328e-08 Force max component initial, final = 0.0653639 2.75295e-08 Final line search alpha, max atom move = 1 2.75295e-08 Iterations, force evaluations = 1044 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2422 | 5.2422 | 5.2422 | 0.0 | 81.74 Neigh | 0.11235 | 0.11235 | 0.11235 | 0.0 | 1.75 Comm | 0.24653 | 0.24653 | 0.24653 | 0.0 | 3.84 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.01 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.03 Other | | 0.8095 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 545111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545111 -10.806434 -10.806434 -8.8535529 3.1448332 -1.0975499 -28.607942 -10.806434 0 545200 -10.806871 -10.806871 -0.11698806 0.70695589 -1.3508849 0.29296481 -10.806871 0 545300 -10.806883 -10.806883 0.27510363 -0.19894215 0.72854329 0.29570975 -10.806883 0 545400 -10.806884 -10.806884 -0.11513 0.1763485 -0.27074246 -0.25099605 -10.806884 0 545500 -10.806884 -10.806884 0.045151998 0.013370722 0.13871886 -0.016633587 -10.806884 0 545600 -10.806884 -10.806884 -0.091093567 -0.11025642 -0.069606216 -0.093418061 -10.806884 0 545700 -10.806884 -10.806884 -0.032076002 -0.032765922 -0.03490379 -0.028558295 -10.806884 0 545800 -10.806884 -10.806884 0.00012620566 0.00032989407 0.00081992632 -0.0007712034 -10.806884 0 545900 -10.806884 -10.806884 5.6384918e-05 0.00031412068 -0.00013477916 -1.0186765e-05 -10.806884 0 545969 -10.806884 -10.806884 -8.8827569e-06 6.2470149e-05 -6.6323007e-05 -2.2795413e-05 -10.806884 0 Loop time of 5.3033 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8064337133 -10.8068841047 -10.8068841047 Force two-norm initial, final = 0.0774194 2.57005e-07 Force max component initial, final = 0.0753252 1.74563e-07 Final line search alpha, max atom move = 1 1.74563e-07 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3795 | 4.3795 | 4.3795 | 0.0 | 82.58 Neigh | 0.11514 | 0.11514 | 0.11514 | 0.0 | 2.17 Comm | 0.17509 | 0.17509 | 0.17509 | 0.0 | 3.30 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.03 Other | | 0.6316 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 545969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545969 -10.813207 -10.813207 -9.7698385 3.007906 -0.97245804 -31.344963 -10.813207 0 546000 -10.813697 -10.813697 6.2724396 3.0385855 7.5565881 8.2221452 -10.813697 0 546100 -10.813746 -10.813746 0.5974389 0.60772893 1.2320101 -0.047422314 -10.813746 0 546200 -10.813751 -10.813751 0.26172558 -0.036135171 0.28221985 0.53909206 -10.813751 0 546300 -10.813754 -10.813754 0.029312319 0.057058051 -0.33960247 0.37048137 -10.813754 0 546400 -10.813757 -10.813757 -0.012217472 0.011089515 -0.071468886 0.023726955 -10.813757 0 546500 -10.813757 -10.813757 0.0046416355 0.0051137113 0.0093984462 -0.0005872509 -10.813757 0 546597 -10.813757 -10.813757 -2.2335577e-05 0.0001206384 -0.00023247111 4.4825972e-05 -10.813757 0 Loop time of 3.91724 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8132071767 -10.8137570598 -10.8137570598 Force two-norm initial, final = 0.0847078 7.56714e-07 Force max component initial, final = 0.0824949 6.11576e-07 Final line search alpha, max atom move = 1 6.11576e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1245 | 3.1245 | 3.1245 | 0.0 | 79.76 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 3.88 Comm | 0.17915 | 0.17915 | 0.17915 | 0.0 | 4.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.03 Other | | 0.46 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 546597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546597 -10.820575 -10.820575 -10.165185 2.9021789 -0.71866169 -32.679072 -10.820575 0 546600 -10.82063 -10.82063 4.9404047 -13.386564 -1.2271687 29.434947 -10.82063 0 546700 -10.821181 -10.821181 -0.10143149 0.11271358 -0.032505434 -0.3845026 -10.821181 0 546800 -10.821183 -10.821183 -0.098439344 0.19013869 -0.325813 -0.15964372 -10.821183 0 546900 -10.821184 -10.821184 -0.047437063 -0.012162138 -0.14436616 0.014217106 -10.821184 0 547000 -10.821184 -10.821184 -0.054758778 -0.047637104 -0.054488519 -0.062150712 -10.821184 0 547100 -10.821184 -10.821184 0.010684317 -0.011346058 0.023341876 0.020057133 -10.821184 0 547200 -10.821184 -10.821184 -0.00016274692 -0.0025195495 -0.0046706719 0.0067019806 -10.821184 0 547300 -10.821184 -10.821184 0.00010537706 0.0002225487 -0.00017510185 0.00026868432 -10.821184 0 547391 -10.821184 -10.821184 0.00056015564 0.00029575555 6.9858e-05 0.0013148534 -10.821184 0 Loop time of 4.93403 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8205750262 -10.8211840398 -10.8211840398 Force two-norm initial, final = 0.0882699 3.77901e-06 Force max component initial, final = 0.0859648 3.45904e-06 Final line search alpha, max atom move = 1 3.45904e-06 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0856 | 4.0856 | 4.0856 | 0.0 | 82.80 Neigh | 0.16335 | 0.16335 | 0.16335 | 0.0 | 3.31 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 2.18 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.42 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.03 Other | | 0.5551 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547391 -10.828117 -10.828117 -10.040621 2.3706069 -0.29118695 -32.201282 -10.828117 0 547400 -10.828525 -10.828525 -2.1286001 -0.49286241 2.3668556 -8.2597935 -10.828525 0 547500 -10.828691 -10.828691 -0.83607875 -1.0698512 -1.6482165 0.20983144 -10.828691 0 547600 -10.828708 -10.828708 -0.016057209 0.52651848 0.29606326 -0.87075337 -10.828708 0 547700 -10.828713 -10.828713 0.34399463 0.43887903 0.20388595 0.38921892 -10.828713 0 547800 -10.828718 -10.828718 -0.010779814 0.018980898 -0.07337266 0.022052321 -10.828718 0 547900 -10.828718 -10.828718 0.010767785 -0.0088066908 0.023828124 0.01728192 -10.828718 0 548000 -10.828718 -10.828718 0.0036776403 -0.009758455 0.026387943 -0.0055965673 -10.828718 0 548100 -10.828718 -10.828718 -0.0028638092 0.0017893173 0.0011393462 -0.011520091 -10.828718 0 548200 -10.828718 -10.828718 9.2216228e-05 0.00012928272 0.00014659273 7.7323469e-07 -10.828718 0 548272 -10.828718 -10.828718 -0.00014273094 -0.00010798171 -0.00011774728 -0.00020246384 -10.828718 0 Loop time of 5.61159 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8281165145 -10.8287181961 -10.8287181961 Force two-norm initial, final = 0.0868992 6.79856e-07 Force max component initial, final = 0.0846673 5.32387e-07 Final line search alpha, max atom move = 1 5.32387e-07 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4455 | 4.4455 | 4.4455 | 0.0 | 79.22 Neigh | 0.25095 | 0.25095 | 0.25095 | 0.0 | 4.47 Comm | 0.21407 | 0.21407 | 0.21407 | 0.0 | 3.81 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.30 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.03 Other | | 0.6827 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 548272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548272 -10.83521 -10.83521 -9.2807269 1.2348025 0.31986449 -29.396848 -10.83521 0 548300 -10.835647 -10.835647 -3.7928363 -0.97009515 5.4484934 -15.856907 -10.835647 0 548400 -10.835714 -10.835714 -1.7381312 -0.97594201 -2.656865 -1.5815865 -10.835714 0 548500 -10.835718 -10.835718 0.14924082 0.14625523 0.21149755 0.089969688 -10.835718 0 548600 -10.835718 -10.835718 -0.066729648 -0.06493197 -0.11639804 -0.018858934 -10.835718 0 548700 -10.835719 -10.835719 0.008745716 0.023038568 -0.020864544 0.024063124 -10.835719 0 548800 -10.835719 -10.835719 0.0022368744 0.0017623267 -0.00087854345 0.0058268398 -10.835719 0 548900 -10.835719 -10.835719 0.00033964963 -0.00062096022 0.00088447804 0.00075543108 -10.835719 0 549000 -10.835719 -10.835719 -9.2874786e-05 -7.5454254e-05 -6.7157144e-05 -0.00013601296 -10.835719 0 549065 -10.835719 -10.835719 -9.5598659e-06 -2.1422568e-05 -3.5703093e-05 2.8446062e-05 -10.835719 0 Loop time of 4.89158 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 = -10.8352102354 -10.8357185672 -10.8357185672 Force two-norm initial, final = 0.0792298 2.2088e-07 Force max component initial, final = 0.0772585 9.37984e-08 Final line search alpha, max atom move = 1 9.37984e-08 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1095 | 4.1095 | 4.1095 | 0.0 | 84.01 Neigh | 0.13968 | 0.13968 | 0.13968 | 0.0 | 2.86 Comm | 0.086606 | 0.086606 | 0.086606 | 0.0 | 1.77 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.03 Other | | 0.5539 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 549065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549065 -10.841072 -10.841072 -7.6852064 -0.40058334 1.1642482 -23.819284 -10.841072 0 549100 -10.841374 -10.841374 0.42003477 0.80501011 0.74072997 -0.28563575 -10.841374 0 549200 -10.841408 -10.841408 -0.076873444 -0.093745066 -0.11817085 -0.018704413 -10.841408 0 549300 -10.841408 -10.841408 0.025118096 0.02307895 0.028067507 0.024207829 -10.841408 0 549400 -10.841408 -10.841408 0.0001148343 -0.00046908021 -9.0065792e-05 0.00090364891 -10.841408 0 549500 -10.841408 -10.841408 0.00045989011 0.00055442679 0.00040598124 0.0004192623 -10.841408 0 549600 -10.841408 -10.841408 -9.0200012e-07 -6.0229279e-06 3.368011e-06 -5.1083416e-08 -10.841408 0 549641 -10.841408 -10.841408 3.7212381e-05 6.8611846e-05 3.0880336e-05 1.214496e-05 -10.841408 0 Loop time of 3.51915 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 = -10.8410722167 -10.8414082828 -10.8414082828 Force two-norm initial, final = 0.064247 2.00367e-07 Force max component initial, final = 0.0625749 1.80174e-07 Final line search alpha, max atom move = 1 1.80174e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.017 | 3.017 | 3.017 | 0.0 | 85.73 Neigh | 0.047364 | 0.047364 | 0.047364 | 0.0 | 1.35 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 3.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.03 Other | | 0.3184 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 549641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549641 -10.844885 -10.844885 -5.0219442 -2.2109277 2.3992823 -15.254187 -10.844885 0 549700 -10.845016 -10.845016 -0.41984213 -2.248576 -0.9367399 1.9257895 -10.845016 0 549800 -10.845023 -10.845023 -0.13364908 -0.088322499 -0.1475046 -0.16512014 -10.845023 0 549900 -10.845024 -10.845024 -0.029771855 0.020319953 -0.089352906 -0.020282612 -10.845024 0 550000 -10.845025 -10.845025 0.055526548 -0.09731758 0.016138589 0.24775863 -10.845025 0 550100 -10.845025 -10.845025 0.011827702 0.023285257 0.0094907091 0.002707139 -10.845025 0 550200 -10.845025 -10.845025 -0.02281838 -0.02468457 -0.0026921793 -0.041078392 -10.845025 0 550300 -10.845025 -10.845025 0.0060087263 0.0026448988 0.013686394 0.0016948857 -10.845025 0 550400 -10.845025 -10.845025 9.5025564e-05 0.00031992627 0.00024738869 -0.00028223827 -10.845025 0 550449 -10.845025 -10.845025 0.00010276585 2.9469109e-05 4.3364567e-05 0.00023546388 -10.845025 0 Loop time of 4.92853 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8448848602 -10.8450252762 -10.8450252762 Force two-norm initial, final = 0.0420145 9.86968e-07 Force max component initial, final = 0.0400611 6.1842e-07 Final line search alpha, max atom move = 1 6.1842e-07 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0782 | 4.0782 | 4.0782 | 0.0 | 82.75 Neigh | 0.066947 | 0.066947 | 0.066947 | 0.0 | 1.36 Comm | 0.20454 | 0.20454 | 0.20454 | 0.0 | 4.15 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.42 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.45 Other | | 0.5363 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 550449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550449 -10.846074 -10.846074 -1.5923975 -4.0298446 3.8265044 -4.5738521 -10.846074 0 550500 -10.846092 -10.846092 -0.17182612 0.21927214 -0.42065 -0.3141005 -10.846092 0 550600 -10.846093 -10.846093 -0.11913208 0.025150851 -0.2813417 -0.10120539 -10.846093 0 550700 -10.846093 -10.846093 -0.016061205 0.014263447 -0.0057111761 -0.056735886 -10.846093 0 550800 -10.846093 -10.846093 -0.00091090888 -0.00038641324 -0.00061826274 -0.0017280507 -10.846093 0 550900 -10.846093 -10.846093 0.000957766 0.0031856696 0.00029247435 -0.00060484593 -10.846093 0 551000 -10.846093 -10.846093 0.0010950146 0.00020304868 -0.00026566271 0.0033476579 -10.846093 0 551087 -10.846093 -10.846093 3.2441634e-05 5.4879882e-05 2.4899119e-05 1.75459e-05 -10.846093 0 Loop time of 3.84997 on 1 procs for 638 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 = -10.8460742898 -10.8460931147 -10.8460931147 Force two-norm initial, final = 0.019203 1.73198e-07 Force max component initial, final = 0.0120096 1.44102e-07 Final line search alpha, max atom move = 1 1.44102e-07 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2731 | 3.2731 | 3.2731 | 0.0 | 85.02 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.59 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 4.09 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.56 Other | | 0.375 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 551087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551087 -10.844613 -10.844613 1.9752682 -5.5583966 5.1337698 6.3504314 -10.844613 0 551100 -10.844636 -10.844636 1.1366468 0.38214288 3.102405 -0.074607489 -10.844636 0 551200 -10.844639 -10.844639 0.15344972 -0.03002473 0.41506378 0.075310112 -10.844639 0 551300 -10.84464 -10.84464 0.079263254 0.12542127 0.21324938 -0.10088089 -10.84464 0 551400 -10.84464 -10.84464 0.071286514 0.17179076 0.090937897 -0.048869113 -10.84464 0 551500 -10.844641 -10.844641 0.0018859618 0.0073719794 0.0053956875 -0.0071097815 -10.844641 0 551600 -10.844641 -10.844641 0.005465649 0.010700229 0.028570596 -0.022873878 -10.844641 0 551691 -10.844641 -10.844641 3.0656017e-06 -5.4511372e-05 3.4440028e-05 2.9268149e-05 -10.844641 0 Loop time of 3.65505 on 1 procs for 604 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 = -10.8446127453 -10.8446406029 -10.8446406029 Force two-norm initial, final = 0.0262607 2.55019e-07 Force max component initial, final = 0.0166734 1.43156e-07 Final line search alpha, max atom move = 1 1.43156e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0641 | 3.0641 | 3.0641 | 0.0 | 83.83 Neigh | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.03 Comm | 0.20463 | 0.20463 | 0.20463 | 0.0 | 5.60 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.03 Other | | 0.3838 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551691 -10.841049 -10.841049 4.9430232 -6.5643255 5.9912386 15.402156 -10.841049 0 551700 -10.84114 -10.84114 -0.95096011 -0.53347331 3.4006585 -5.7200655 -10.84114 0 551800 -10.841178 -10.841178 -0.43307418 -0.34191376 -0.65403239 -0.30327638 -10.841178 0 551900 -10.841178 -10.841178 -0.035203721 -0.13004679 -0.07035468 0.094790303 -10.841178 0 552000 -10.841178 -10.841178 0.025374609 -0.010987609 0.024960531 0.062150906 -10.841178 0 552100 -10.841178 -10.841178 0.00045898417 -0.00010218352 -0.0055452098 0.0070243458 -10.841178 0 552200 -10.841178 -10.841178 0.00053713328 -0.00080148827 0.0020704583 0.00034242986 -10.841178 0 552243 -10.841178 -10.841178 -1.0515286e-06 -1.0083508e-05 -3.6718275e-07 7.2961052e-06 -10.841178 0 Loop time of 3.36217 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 = -10.8410486344 -10.8411783711 -10.8411783711 Force two-norm initial, final = 0.0476058 6.42633e-08 Force max component initial, final = 0.0404423 2.64869e-08 Final line search alpha, max atom move = 1 2.64869e-08 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9258 | 2.9258 | 2.9258 | 0.0 | 87.02 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 0.77 Comm | 0.18701 | 0.18701 | 0.18701 | 0.0 | 5.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.03 Other | | 0.2222 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 552243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552243 -10.836224 -10.836224 6.8981672 -6.948174 6.2431794 21.399496 -10.836224 0 552300 -10.836455 -10.836455 0.27663955 0.23893112 0.22244948 0.36853806 -10.836455 0 552400 -10.836462 -10.836462 -0.056668531 0.27904716 0.017567518 -0.46662027 -10.836462 0 552500 -10.836462 -10.836462 -0.010086444 0.082657247 0.012974389 -0.12589097 -10.836462 0 552600 -10.836463 -10.836463 0.0067054007 0.017442803 0.03256597 -0.029892571 -10.836463 0 552700 -10.836463 -10.836463 0.00058130423 -0.020673208 0.013464786 0.0089523354 -10.836463 0 552800 -10.836463 -10.836463 0.0013813388 0.0034588027 0.00088444893 -0.00019923541 -10.836463 0 552900 -10.836463 -10.836463 -3.1552023e-05 -4.9795154e-05 -1.2366306e-05 -3.2494609e-05 -10.836463 0 552959 -10.836463 -10.836463 2.7038577e-08 1.9229604e-08 6.8021682e-08 -6.135556e-09 -10.836463 0 Loop time of 4.36615 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8362237444 -10.8364627865 -10.8364627865 Force two-norm initial, final = 0.0626362 5.33024e-09 Force max component initial, final = 0.0562 1.15955e-09 Final line search alpha, max atom move = 0.5 5.79774e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7438 | 3.7438 | 3.7438 | 0.0 | 85.75 Neigh | 0.028061 | 0.028061 | 0.028061 | 0.0 | 0.64 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 3.68 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.40 Other | | 0.4158 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 552959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552959 -10.830954 -10.830954 7.6898909 -7.0563847 5.9387616 24.187296 -10.830954 0 553000 -10.831236 -10.831236 -0.22302808 -0.45259043 -0.21015775 -0.0063360598 -10.831236 0 553100 -10.831251 -10.831251 -0.090248433 -0.16211449 -0.25610553 0.14747471 -10.831251 0 553200 -10.831251 -10.831251 -0.047330118 -0.12379623 0.1441124 -0.16230652 -10.831251 0 553300 -10.831251 -10.831251 -0.049779071 -0.037770784 -0.070776494 -0.040789935 -10.831251 0 553400 -10.831251 -10.831251 -0.00032666331 -0.00064692702 -0.00047869938 0.00014563648 -10.831251 0 553500 -10.831251 -10.831251 -1.9408506e-05 -4.0714751e-05 -2.3296782e-06 -1.518109e-05 -10.831251 0 553600 -10.831251 -10.831251 -5.0824658e-06 -1.0572775e-05 -1.5286741e-06 -3.1459485e-06 -10.831251 0 553665 -10.831251 -10.831251 -5.51568e-10 9.421537e-10 -1.6330841e-09 -9.6377355e-10 -10.831251 0 Loop time of 4.29027 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8309541225 -10.8312512112 -10.8312512112 Force two-norm initial, final = 0.0694764 8.44887e-11 Force max component initial, final = 0.0635379 1.52757e-11 Final line search alpha, max atom move = 0.5 7.63787e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6184 | 3.6184 | 3.6184 | 0.0 | 84.34 Neigh | 0.0054979 | 0.0054979 | 0.0054979 | 0.0 | 0.13 Comm | 0.26206 | 0.26206 | 0.26206 | 0.0 | 6.11 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.03 Other | | 0.4027 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553665 -10.82587 -10.82587 7.5360532 -6.7784004 5.2170213 24.169539 -10.82587 0 553700 -10.826131 -10.826131 0.36074583 -0.69038486 -0.81104728 2.5836696 -10.826131 0 553800 -10.826152 -10.826152 0.43409533 0.25651668 1.1834576 -0.13768827 -10.826152 0 553900 -10.826159 -10.826159 0.14553676 0.39388955 0.34602533 -0.30330461 -10.826159 0 554000 -10.826161 -10.826161 -0.20881622 0.034902432 -0.34878639 -0.31256469 -10.826161 0 554100 -10.826162 -10.826162 0.028145459 -0.014388394 0.056938574 0.041886198 -10.826162 0 554200 -10.826162 -10.826162 0.0076718588 5.0146558e-05 -0.0067610156 0.029726446 -10.826162 0 554300 -10.826162 -10.826162 0.029015492 0.034280208 -0.012715805 0.065482072 -10.826162 0 554400 -10.826162 -10.826162 -0.0050400298 -0.0030401744 -0.0032668075 -0.0088131076 -10.826162 0 554500 -10.826162 -10.826162 -1.1263524e-05 -6.3238475e-06 -3.9675893e-06 -2.3499134e-05 -10.826162 0 554580 -10.826162 -10.826162 -6.607031e-07 -4.2436333e-08 -3.1651598e-07 -1.623157e-06 -10.826162 0 Loop time of 5.51576 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 = -10.8258703976 -10.8261620511 -10.8261620511 Force two-norm initial, final = 0.0688159 5.18688e-09 Force max component initial, final = 0.0635101 4.2649e-09 Final line search alpha, max atom move = 1 4.2649e-09 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.742 | 4.742 | 4.742 | 0.0 | 85.97 Neigh | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.82 Comm | 0.16303 | 0.16303 | 0.16303 | 0.0 | 2.96 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.03 Other | | 0.5635 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 554580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554580 -10.821378 -10.821378 6.8699813 -5.7970853 4.3854236 22.021606 -10.821378 0 554600 -10.82159 -10.82159 3.9791483 3.1738979 2.3603534 6.4031936 -10.82159 0 554700 -10.821614 -10.821614 -0.5413969 -0.95187763 -0.51539587 -0.15691719 -10.821614 0 554800 -10.821618 -10.821618 0.19669603 0.54768386 0.17235209 -0.12994786 -10.821618 0 554900 -10.821619 -10.821619 0.28427042 0.4050804 0.45949637 -0.011765522 -10.821619 0 555000 -10.82162 -10.82162 -0.0059001688 0.010801164 -0.016400873 -0.012100798 -10.82162 0 555100 -10.82162 -10.82162 -1.7036169e-05 0.00021228804 -1.7872414e-05 -0.00024552413 -10.82162 0 555200 -10.82162 -10.82162 -1.7457865e-05 -2.7223601e-05 -4.6714287e-05 2.1564293e-05 -10.82162 0 555300 -10.82162 -10.82162 -2.8601747e-09 -6.8138621e-09 1.1685502e-08 -1.3452164e-08 -10.82162 0 Loop time of 4.36644 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.821378166 -10.8216196359 -10.8216196359 Force two-norm initial, final = 0.0622591 7.72268e-11 Force max component initial, final = 0.0578836 3.53573e-11 Final line search alpha, max atom move = 0.5 1.76786e-11 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7473 | 3.7473 | 3.7473 | 0.0 | 85.82 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 1.13 Comm | 0.18493 | 0.18493 | 0.18493 | 0.0 | 4.24 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.03 Other | | 0.3831 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 555300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555300 -10.817715 -10.817715 5.6960661 -4.7483181 3.4547361 18.38178 -10.817715 0 555400 -10.817884 -10.817884 0.052794965 -0.19447214 -0.030068522 0.38292556 -10.817884 0 555500 -10.817885 -10.817885 -0.0004203338 0.0017740427 -0.00030201318 -0.002733031 -10.817885 0 555565 -10.817885 -10.817885 0.00048969868 0.00058754421 0.00029667264 0.0005848792 -10.817885 0 Loop time of 1.60488 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8177146481 -10.8178845978 -10.8178845978 Force two-norm initial, final = 0.0518235 2.42807e-06 Force max component initial, final = 0.0483302 1.5453e-06 Final line search alpha, max atom move = 1 1.5453e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 83.40 Neigh | 0.0196 | 0.0196 | 0.0196 | 0.0 | 1.22 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 6.45 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.03 Other | | 0.1427 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 555565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555565 -10.814991 -10.814991 4.2459807 -3.6251948 2.5162494 13.846887 -10.814991 0 555600 -10.815085 -10.815085 -0.039709667 -0.025750825 0.14013368 -0.23351186 -10.815085 0 555700 -10.81509 -10.81509 -0.13017432 -0.29762092 -0.020493131 -0.072408905 -10.81509 0 555800 -10.815091 -10.815091 -0.045340663 -0.0060348789 -0.081089434 -0.048897676 -10.815091 0 555900 -10.815091 -10.815091 0.0016595729 0.015398614 -0.002861085 -0.0075588099 -10.815091 0 556000 -10.815091 -10.815091 -0.00097851006 0.00082783898 -0.0018811109 -0.0018822582 -10.815091 0 556079 -10.815091 -10.815091 0.00013135846 0.00010673452 0.00032664716 -3.9306303e-05 -10.815091 0 Loop time of 3.11865 on 1 procs for 514 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 = -10.8149914557 -10.8150906332 -10.8150906332 Force two-norm initial, final = 0.0390571 1.25062e-06 Force max component initial, final = 0.0364158 8.59177e-07 Final line search alpha, max atom move = 1 8.59177e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.671 | 2.671 | 2.671 | 0.0 | 85.64 Neigh | 0.005446 | 0.005446 | 0.005446 | 0.0 | 0.17 Comm | 0.14115 | 0.14115 | 0.14115 | 0.0 | 4.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.03 Other | | 0.2999 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 556079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556079 -10.813226 -10.813226 2.6298863 -2.5625907 1.5629577 8.889292 -10.813226 0 556100 -10.813264 -10.813264 -0.044452648 -0.29952526 0.79428612 -0.6281188 -10.813264 0 556200 -10.813269 -10.813269 0.093815696 0.16306619 -0.018970462 0.13735136 -10.813269 0 556300 -10.813269 -10.813269 -0.0036716762 -0.11387782 0.091258354 0.011604436 -10.813269 0 556400 -10.813269 -10.813269 -0.03188127 0.022291825 -0.10147593 -0.01645971 -10.813269 0 556500 -10.813269 -10.813269 -0.029935894 -0.044560585 -0.02500329 -0.020243808 -10.813269 0 556600 -10.813269 -10.813269 8.6827831e-06 0.00011111527 -1.891063e-05 -6.6156291e-05 -10.813269 0 556602 -10.813269 -10.813269 4.923579e-05 -0.00082349945 0.00084320326 0.00012800357 -10.813269 0 Loop time of 3.18091 on 1 procs for 523 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 = -10.8132257168 -10.8132691356 -10.8132691356 Force two-norm initial, final = 0.0252498 3.1255e-06 Force max component initial, final = 0.0233822 2.21816e-06 Final line search alpha, max atom move = 1 2.21816e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7629 | 2.7629 | 2.7629 | 0.0 | 86.86 Neigh | 0.003267 | 0.003267 | 0.003267 | 0.0 | 0.10 Comm | 0.07588 | 0.07588 | 0.07588 | 0.0 | 2.39 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.03 Other | | 0.3375 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 556602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556602 -10.812405 -10.812405 1.0719573 -1.3756077 0.65150146 3.939978 -10.812405 0 556700 -10.812415 -10.812415 0.12422826 0.1018339 0.12566226 0.1451886 -10.812415 0 556800 -10.812415 -10.812415 0.01680127 0.012430358 0.091907877 -0.053934423 -10.812415 0 556900 -10.812415 -10.812415 0.020778181 0.042377542 0.075880258 -0.055923255 -10.812415 0 557000 -10.812415 -10.812415 0.0017974345 0.0013177831 0.001133765 0.0029407555 -10.812415 0 557100 -10.812415 -10.812415 0.0016725555 0.0045291063 0.00091463036 -0.00042607014 -10.812415 0 557200 -10.812415 -10.812415 5.6763312e-05 3.5096969e-05 0.00014462983 -9.4368618e-06 -10.812415 0 557300 -10.812415 -10.812415 1.0057662e-06 1.8069051e-06 5.3731897e-07 6.7307462e-07 -10.812415 0 557400 -10.812415 -10.812415 -9.3812918e-08 -3.3749305e-07 -4.0053575e-07 4.5659005e-07 -10.812415 0 557500 -10.812415 -10.812415 -6.0244407e-07 -4.4507942e-07 -4.99684e-07 -8.625688e-07 -10.812415 0 557519 -10.812415 -10.812415 -6.6048379e-08 1.5893577e-08 -2.4569666e-08 -1.8946905e-07 -10.812415 0 Loop time of 5.4896 on 1 procs for 917 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 = -10.8124049933 -10.8124153615 -10.8124153615 Force two-norm initial, final = 0.0114228 5.21585e-10 Force max component initial, final = 0.0103649 4.9843e-10 Final line search alpha, max atom move = 1 4.9843e-10 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6333 | 4.6333 | 4.6333 | 0.0 | 84.40 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 0.32 Comm | 0.26107 | 0.26107 | 0.26107 | 0.0 | 4.76 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 0.03 Other | | 0.5757 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 557519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557519 -10.81254 -10.81254 -0.41397892 -0.20228671 -0.13427363 -0.9053764 -10.81254 0 557600 -10.812541 -10.812541 -0.040437492 0.0196222 -0.089231767 -0.051702908 -10.812541 0 557700 -10.812541 -10.812541 0.032377365 0.0036611362 0.06688384 0.02658712 -10.812541 0 557800 -10.812541 -10.812541 9.3060353e-05 0.0019965542 0.0025693677 -0.0042867409 -10.812541 0 557900 -10.812541 -10.812541 4.979591e-05 0.00011915273 0.00019483011 -0.00016459512 -10.812541 0 557959 -10.812541 -10.812541 8.4995324e-05 0.0001767911 5.7081546e-05 2.1113323e-05 -10.812541 0 Loop time of 2.6177 on 1 procs for 440 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 = -10.8125399702 -10.8125410963 -10.8125410963 Force two-norm initial, final = 0.00259036 6.69597e-07 Force max component initial, final = 0.00238189 4.65101e-07 Final line search alpha, max atom move = 1 4.65101e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1707 | 2.1707 | 2.1707 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092825 | 0.092825 | 0.092825 | 0.0 | 3.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.017138 | 0.017138 | 0.017138 | 0.0 | 0.65 Other | | 0.3369 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 557959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557959 -10.813634 -10.813634 -1.8033193 1.0115903 -0.88684442 -5.5347036 -10.813634 0 558000 -10.813649 -10.813649 0.22495132 0.030306261 0.056531699 0.588016 -10.813649 0 558100 -10.813649 -10.813649 -0.062834899 -0.03638421 -0.13967537 -0.012445113 -10.813649 0 558200 -10.813649 -10.813649 -0.0092919248 -0.010872627 -0.010386357 -0.0066167899 -10.813649 0 558300 -10.813649 -10.813649 -0.0016373897 -0.0065767356 0.00091014185 0.00075442454 -10.813649 0 558400 -10.813649 -10.813649 1.9511328e-05 0.00015151991 -0.00019849444 0.00010550851 -10.813649 0 558500 -10.813649 -10.813649 -4.8545175e-06 -3.1456841e-06 -6.5273205e-06 -4.8905478e-06 -10.813649 0 558538 -10.813649 -10.813649 -2.1583855e-08 -7.8823324e-09 -1.0087938e-07 4.4010151e-08 -10.813649 0 Loop time of 3.4904 on 1 procs for 579 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 = -10.8136342198 -10.8136492801 -10.8136492801 Force two-norm initial, final = 0.0152692 3.37598e-10 Force max component initial, final = 0.0145606 2.65373e-10 Final line search alpha, max atom move = 1 2.65373e-10 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9633 | 2.9633 | 2.9633 | 0.0 | 84.90 Neigh | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.06 Comm | 0.098045 | 0.098045 | 0.098045 | 0.0 | 2.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.03 Other | | 0.4256 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 558538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558538 -10.815678 -10.815678 -3.0806481 2.3194346 -1.717047 -9.8443318 -10.815678 0 558600 -10.815727 -10.815727 0.11671786 0.15929785 -0.048104835 0.23896055 -10.815727 0 558700 -10.815728 -10.815728 -0.0059649311 -0.023576224 -0.053339369 0.0590208 -10.815728 0 558800 -10.815728 -10.815728 0.0034676824 0.014127714 0.0015744353 -0.0052991025 -10.815728 0 558900 -10.815728 -10.815728 -0.00020298796 2.0155016e-05 -0.00027602237 -0.00035309651 -10.815728 0 559000 -10.815728 -10.815728 0.0026119504 0.0045415287 0.00032566082 0.0029686617 -10.815728 0 559100 -10.815728 -10.815728 1.0893777e-05 2.3161994e-05 9.5631614e-07 8.5630196e-06 -10.815728 0 559200 -10.815728 -10.815728 -2.3169906e-06 4.3005946e-06 -2.4771184e-06 -8.7744479e-06 -10.815728 0 559231 -10.815728 -10.815728 -1.130192e-05 -6.970725e-06 -1.9400522e-06 -2.4994982e-05 -10.815728 0 Loop time of 4.1649 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 = -10.8156779017 -10.8157277049 -10.8157277049 Force two-norm initial, final = 0.0275253 6.85107e-08 Force max component initial, final = 0.0258963 6.57521e-08 Final line search alpha, max atom move = 1 6.57521e-08 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7057 | 3.7057 | 3.7057 | 0.0 | 88.97 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.57 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 2.46 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.52 Other | | 0.3109 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 559231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559231 -10.818658 -10.818658 -4.2899065 3.5120968 -2.5563421 -13.825474 -10.818658 0 559300 -10.818758 -10.818758 0.059474489 0.018868762 0.083497228 0.076057476 -10.818758 0 559400 -10.818759 -10.818759 0.013024692 0.0095734493 0.027735192 0.001765435 -10.818759 0 559500 -10.818759 -10.818759 0.0043619497 0.0081656757 0.0051886803 -0.00026850698 -10.818759 0 559600 -10.818759 -10.818759 0.00034132017 -0.00011660624 0.00081826674 0.00032230003 -10.818759 0 559700 -10.818759 -10.818759 0.00023679356 0.00029922309 0.00019195265 0.00021920494 -10.818759 0 559718 -10.818759 -10.818759 -6.5735013e-06 8.347299e-06 -1.6894036e-06 -2.6378399e-05 -10.818759 0 Loop time of 2.94984 on 1 procs for 487 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.818657741 -10.8187594785 -10.8187594785 Force two-norm initial, final = 0.0389047 1.49347e-07 Force max component initial, final = 0.0363639 6.93824e-08 Final line search alpha, max atom move = 0.5 3.46912e-08 Iterations, force evaluations = 487 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4112 | 2.4112 | 2.4112 | 0.0 | 81.74 Neigh | 0.067432 | 0.067432 | 0.067432 | 0.0 | 2.29 Comm | 0.074741 | 0.074741 | 0.074741 | 0.0 | 2.53 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.73 Other | | 0.3748 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 559718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559718 -10.822515 -10.822515 -5.3674795 4.5963043 -3.3410975 -17.357645 -10.822515 0 559800 -10.822669 -10.822669 -0.94793138 -0.6351187 -1.1247003 -1.0839751 -10.822669 0 559900 -10.822679 -10.822679 -0.0050992027 0.0032031652 -0.04353617 0.025035397 -10.822679 0 560000 -10.822679 -10.822679 -0.0044535377 -0.047332269 0.0039919295 0.029979726 -10.822679 0 560100 -10.822679 -10.822679 0.017577576 0.020034488 0.021466301 0.01123194 -10.822679 0 560200 -10.822679 -10.822679 0.00017516363 0.00027340983 9.1799801e-05 0.00016028125 -10.822679 0 560211 -10.822679 -10.822679 -1.1306595e-05 1.626965e-05 -1.9381514e-06 -4.8251282e-05 -10.822679 0 Loop time of 2.99131 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8225149319 -10.8226791839 -10.8226791839 Force two-norm initial, final = 0.0490411 2.4654e-07 Force max component initial, final = 0.0456455 1.26891e-07 Final line search alpha, max atom move = 0.5 6.34456e-08 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4881 | 2.4881 | 2.4881 | 0.0 | 83.18 Neigh | 0.063721 | 0.063721 | 0.063721 | 0.0 | 2.13 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 5.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.03 Other | | 0.2817 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 560211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560211 -10.82711 -10.82711 -6.291198 5.4632558 -4.0671549 -20.269695 -10.82711 0 560300 -10.827336 -10.827336 -0.055117907 -0.36317912 -0.36643187 0.56425727 -10.827336 0 560400 -10.827337 -10.827337 -0.0020204162 0.058544261 0.024417418 -0.089022927 -10.827337 0 560500 -10.827337 -10.827337 -0.017582406 -0.017524009 -0.073892086 0.038668876 -10.827337 0 560600 -10.827337 -10.827337 0.0015823696 0.049635297 -0.019622694 -0.025265494 -10.827337 0 560700 -10.827337 -10.827337 -0.0009338666 0.00032475497 -0.0028611531 -0.00026520166 -10.827337 0 560800 -10.827337 -10.827337 5.3969901e-05 9.9562307e-05 2.1797391e-06 6.0167657e-05 -10.827337 0 560900 -10.827337 -10.827337 5.7840041e-06 6.8683728e-06 1.8267875e-05 -7.7842354e-06 -10.827337 0 561000 -10.827337 -10.827337 6.4516413e-07 1.1064727e-06 2.270584e-06 -1.4415643e-06 -10.827337 0 561033 -10.827337 -10.827337 2.6783868e-06 3.4837209e-06 7.5179468e-07 3.7996448e-06 -10.827337 0 Loop time of 4.92802 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 = -10.8271098864 -10.8273367722 -10.8273367722 Force two-norm initial, final = 0.0574112 1.45037e-08 Force max component initial, final = 0.0532906 9.99005e-09 Final line search alpha, max atom move = 1 9.99005e-09 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2978 | 4.2978 | 4.2978 | 0.0 | 87.21 Neigh | 0.04931 | 0.04931 | 0.04931 | 0.0 | 1.00 Comm | 0.16422 | 0.16422 | 0.16422 | 0.0 | 3.33 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.03 Other | | 0.4148 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 561033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561033 -10.832203 -10.832203 -6.8284145 6.2016896 -4.7147937 -21.972139 -10.832203 0 561100 -10.832469 -10.832469 -0.15283614 -0.018925148 -0.083573092 -0.35601019 -10.832469 0 561200 -10.832472 -10.832472 0.0053641199 0.048312297 0.020675414 -0.052895351 -10.832472 0 561300 -10.832472 -10.832472 0.0019114133 0.0015483939 -0.0035361084 0.0077219543 -10.832472 0 561400 -10.832472 -10.832472 -0.00080025632 -0.0024924571 -0.00082180188 0.00091349004 -10.832472 0 561430 -10.832472 -10.832472 7.9029599e-05 8.2158419e-05 -9.939848e-05 0.00025432886 -10.832472 0 Loop time of 2.40585 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8322025278 -10.8324722835 -10.8324722835 Force two-norm initial, final = 0.0625777 1.01245e-06 Force max component initial, final = 0.0577506 6.6851e-07 Final line search alpha, max atom move = 1 6.6851e-07 Iterations, force evaluations = 397 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0623 | 2.0623 | 2.0623 | 0.0 | 85.72 Neigh | 0.068698 | 0.068698 | 0.068698 | 0.0 | 2.86 Comm | 0.035048 | 0.035048 | 0.035048 | 0.0 | 1.46 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.03 Other | | 0.2389 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561430 -10.837392 -10.837392 -7.0312684 6.2464 -5.3529855 -21.98722 -10.837392 0 561500 -10.837661 -10.837661 -0.090000625 -0.2324847 -0.038458601 0.00094142584 -10.837661 0 561600 -10.837664 -10.837664 -0.12783366 -0.18673754 -0.15038 -0.046383432 -10.837664 0 561700 -10.837665 -10.837665 -0.10661003 -0.15519456 -0.16476331 0.00012777302 -10.837665 0 561800 -10.837665 -10.837665 0.049490884 0.064346845 0.08378095 0.00034485639 -10.837665 0 561900 -10.837666 -10.837666 0.010208673 0.0066042298 0.040610698 -0.016588908 -10.837666 0 562000 -10.837666 -10.837666 0.00071557549 6.5079926e-05 0.0020366151 4.50315e-05 -10.837666 0 562074 -10.837666 -10.837666 0.00024062693 0.00054392185 0.00020610777 -2.8148846e-05 -10.837666 0 Loop time of 3.89794 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8373924612 -10.8376657254 -10.8376657254 Force two-norm initial, final = 0.063007 2.05632e-06 Force max component initial, final = 0.0577735 1.42854e-06 Final line search alpha, max atom move = 1 1.42854e-06 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2651 | 3.2651 | 3.2651 | 0.0 | 83.76 Neigh | 0.11072 | 0.11072 | 0.11072 | 0.0 | 2.84 Comm | 0.1418 | 0.1418 | 0.1418 | 0.0 | 3.64 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.56 Other | | 0.3585 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562074 -10.842084 -10.842084 -6.4006287 6.1435824 -5.6833405 -19.662128 -10.842084 0 562100 -10.842283 -10.842283 -1.1527339 -1.0596945 0.58733824 -2.9858455 -10.842283 0 562200 -10.8423 -10.8423 -0.43137886 -1.2998987 0.009916643 -0.0041545185 -10.8423 0 562300 -10.842302 -10.842302 -0.10976517 -0.51715204 0.056973887 0.13088265 -10.842302 0 562400 -10.842303 -10.842303 -0.13624667 -0.30341098 -0.025510715 -0.079818301 -10.842303 0 562500 -10.842304 -10.842304 0.0020385444 -0.027503625 -0.0048159132 0.038435171 -10.842304 0 562600 -10.842304 -10.842304 -0.028222451 0.0026022411 -0.034683485 -0.052586108 -10.842304 0 562700 -10.842304 -10.842304 0.0043747541 0.0047122644 0.0076850808 0.00072691699 -10.842304 0 562800 -10.842304 -10.842304 -0.00011102612 -0.00042634499 0.0011306282 -0.0010373616 -10.842304 0 562900 -10.842304 -10.842304 -0.00045988028 -0.0026479615 6.1377633e-05 0.001206943 -10.842304 0 563000 -10.842304 -10.842304 0.00088161019 0.00052385313 0.0019300208 0.00019095662 -10.842304 0 563100 -10.842304 -10.842304 -0.00019085663 -0.00023053335 -0.00014635971 -0.00019567683 -10.842304 0 563200 -10.842304 -10.842304 -5.1136148e-05 -9.0603981e-05 -2.9248754e-05 -3.355571e-05 -10.842304 0 563230 -10.842304 -10.842304 -1.7922172e-05 -3.2695865e-05 -1.8893042e-05 -2.1776092e-06 -10.842304 0 Loop time of 6.92104 on 1 procs for 1156 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 = -10.8420838457 -10.8423036724 -10.8423036724 Force two-norm initial, final = 0.0573094 1.04597e-07 Force max component initial, final = 0.0516494 8.58486e-08 Final line search alpha, max atom move = 1 8.58486e-08 Iterations, force evaluations = 1156 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9587 | 5.9587 | 5.9587 | 0.0 | 86.10 Neigh | 0.064361 | 0.064361 | 0.064361 | 0.0 | 0.93 Comm | 0.33065 | 0.33065 | 0.33065 | 0.0 | 4.78 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.01 Modify | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.33 Other | | 0.5442 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563230 -10.845509 -10.845509 -4.6518314 5.9558494 -5.5745098 -14.336834 -10.845509 0 563300 -10.845624 -10.845624 -0.29376758 -1.1278715 0.24825287 -0.0016841162 -10.845624 0 563400 -10.845626 -10.845626 0.046876617 0.12397457 -0.0053311603 0.021986443 -10.845626 0 563500 -10.845627 -10.845627 0.28278117 0.19684141 0.30312501 0.34837709 -10.845627 0 563600 -10.845627 -10.845627 -0.01067321 -0.0046481071 -0.0038289459 -0.023542578 -10.845627 0 563700 -10.845627 -10.845627 0.0048243699 0.0067490832 0.0059312292 0.0017927974 -10.845627 0 563766 -10.845627 -10.845627 -8.8768453e-07 5.4484484e-06 1.0036587e-05 -1.8148089e-05 -10.845627 0 Loop time of 3.2044 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 = -10.8455088567 -10.8456268329 -10.8456268329 Force two-norm initial, final = 0.0441374 8.82277e-08 Force max component initial, final = 0.0376513 4.76632e-08 Final line search alpha, max atom move = 1 4.76632e-08 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6088 | 2.6088 | 2.6088 | 0.0 | 81.41 Neigh | 0.024534 | 0.024534 | 0.024534 | 0.0 | 0.77 Comm | 0.19441 | 0.19441 | 0.19441 | 0.0 | 6.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.03 Other | | 0.3754 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 563766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563766 -10.846851 -10.846851 -1.8092046 5.270589 -4.9600659 -5.7381368 -10.846851 0 563800 -10.846874 -10.846874 0.065796699 0.026648582 0.1347856 0.035955919 -10.846874 0 563900 -10.846875 -10.846875 -0.069533422 0.021091925 -0.11931147 -0.11038072 -10.846875 0 564000 -10.846875 -10.846875 -0.038563612 -0.093720654 -0.0086168595 -0.013353324 -10.846875 0 564100 -10.846875 -10.846875 -0.0081686964 0.0025665271 -0.024010733 -0.0030618835 -10.846875 0 564200 -10.846875 -10.846875 -0.0039511863 -0.0028310608 0.0026295301 -0.011652028 -10.846875 0 564300 -10.846875 -10.846875 5.1244325e-05 1.057735e-05 4.0029606e-05 0.00010312602 -10.846875 0 564333 -10.846875 -10.846875 4.0780344e-06 -1.7419374e-06 8.6337847e-07 1.3112662e-05 -10.846875 0 Loop time of 3.35348 on 1 procs for 567 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 = -10.8468512605 -10.846874998 -10.846874998 Force two-norm initial, final = 0.0245295 3.93958e-08 Force max component initial, final = 0.0150668 3.44313e-08 Final line search alpha, max atom move = 1 3.44313e-08 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0295 | 3.0295 | 3.0295 | 0.0 | 90.34 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.03 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 4.12 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.03 Other | | 0.1833 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564333 -10.845527 -10.845527 1.8471818 4.0083589 -3.8804311 5.4136174 -10.845527 0 564400 -10.845549 -10.845549 0.083036971 0.19510756 0.4832612 -0.42925784 -10.845549 0 564500 -10.84555 -10.84555 -0.046268809 -0.020964482 -0.090156762 -0.027685184 -10.84555 0 564600 -10.84555 -10.84555 -0.026776966 -0.070170406 0.0019860597 -0.01214655 -10.84555 0 564700 -10.84555 -10.84555 -0.0029212388 -0.0097449269 0.0079184232 -0.0069372128 -10.84555 0 564800 -10.84555 -10.84555 -0.00023776459 0.00012015069 -0.00086410033 3.0655863e-05 -10.84555 0 564811 -10.84555 -10.84555 0.00025737609 -0.00027886053 0.0009566733 9.4315494e-05 -10.84555 0 Loop time of 2.82958 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 = -10.8455271399 -10.8455501456 -10.8455501456 Force two-norm initial, final = 0.0207808 2.78969e-06 Force max component initial, final = 0.0142138 2.5122e-06 Final line search alpha, max atom move = 1 2.5122e-06 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4779 | 2.4779 | 2.4779 | 0.0 | 87.57 Neigh | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Comm | 0.094471 | 0.094471 | 0.094471 | 0.0 | 3.34 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.255 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564811 -10.841497 -10.841497 5.663349 2.2703353 -2.528969 17.248681 -10.841497 0 564900 -10.841653 -10.841653 0.35245199 0.29248001 0.40230193 0.36257403 -10.841653 0 565000 -10.841655 -10.841655 -0.016782662 -0.083090373 -0.09805163 0.13079402 -10.841655 0 565100 -10.841655 -10.841655 -0.013712828 -0.057255519 -0.037962642 0.054079676 -10.841655 0 565200 -10.841656 -10.841656 -0.16602059 -0.30851347 -0.11565515 -0.073893143 -10.841656 0 565300 -10.841656 -10.841656 -0.04308309 0.022419126 -0.079092428 -0.072575968 -10.841656 0 565400 -10.841656 -10.841656 -0.0032451217 -0.0042444799 -0.0037089373 -0.0017819478 -10.841656 0 565486 -10.841656 -10.841656 -2.1329169e-05 -8.7988425e-05 5.6746351e-05 -3.2745434e-05 -10.841656 0 Loop time of 4.05708 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8414965434 -10.8416558568 -10.8416558568 Force two-norm initial, final = 0.0473424 8.26211e-07 Force max component initial, final = 0.0452903 2.31084e-07 Final line search alpha, max atom move = 1 2.31084e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5368 | 3.5368 | 3.5368 | 0.0 | 87.18 Neigh | 0.0053346 | 0.0053346 | 0.0053346 | 0.0 | 0.13 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 3.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.03 Other | | 0.3666 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565486 -10.835325 -10.835325 8.8690587 0.32604163 -1.1871989 27.468333 -10.835325 0 565500 -10.835649 -10.835649 -3.111526 1.3620762 -5.0078482 -5.6888061 -10.835649 0 565600 -10.835696 -10.835696 -0.45064473 -0.32923542 -0.41554703 -0.60715172 -10.835696 0 565700 -10.835699 -10.835699 -0.098218305 0.0088226838 -0.1452467 -0.15823089 -10.835699 0 565800 -10.835701 -10.835701 -0.13889057 -0.32971003 0.099869973 -0.18683165 -10.835701 0 565900 -10.835703 -10.835703 0.16636434 0.079485257 0.029504616 0.39010313 -10.835703 0 566000 -10.835703 -10.835703 -0.026339359 -0.047124045 0.047301325 -0.079195359 -10.835703 0 566100 -10.835703 -10.835703 0.0033360452 -0.027032881 -0.0077172269 0.044758244 -10.835703 0 566200 -10.835703 -10.835703 0.00021059805 0.0053856541 -0.0050594071 0.00030554705 -10.835703 0 566300 -10.835703 -10.835703 0.00016016354 -0.00043329133 0.00063536534 0.00027841662 -10.835703 0 566400 -10.835703 -10.835703 -7.0047691e-05 -5.5993809e-05 -0.0001897905 3.5641235e-05 -10.835703 0 566500 -10.835703 -10.835703 -1.1438327e-05 -2.5722946e-06 -2.0294767e-05 -1.1447919e-05 -10.835703 0 566547 -10.835703 -10.835703 -3.0216037e-09 5.018108e-08 -8.4942718e-08 2.5696827e-08 -10.835703 0 Loop time of 6.33157 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8353249461 -10.8357031326 -10.8357031326 Force two-norm initial, final = 0.0740376 8.51933e-09 Force max component initial, final = 0.0721387 2.09176e-09 Final line search alpha, max atom move = 0.5 1.04588e-09 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5478 | 5.5478 | 5.5478 | 0.0 | 87.62 Neigh | 0.067636 | 0.067636 | 0.067636 | 0.0 | 1.07 Comm | 0.098849 | 0.098849 | 0.098849 | 0.0 | 1.56 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.36 Other | | 0.5944 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 566547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566547 -10.827905 -10.827905 10.958722 -1.5115278 -0.15866271 34.546356 -10.827905 0 566600 -10.828463 -10.828463 0.060746131 0.10172198 0.29689017 -0.21637376 -10.828463 0 566700 -10.82848 -10.82848 -0.16613448 -0.085527244 -0.28107907 -0.13179712 -10.82848 0 566800 -10.82848 -10.82848 0.021309933 0.094401386 0.029450852 -0.05992244 -10.82848 0 566900 -10.82848 -10.82848 0.00027278469 -0.0029599913 -0.0052832664 0.0090616118 -10.82848 0 567000 -10.82848 -10.82848 -0.0015075293 -0.0018642104 -0.0025645478 -9.3829529e-05 -10.82848 0 567100 -10.82848 -10.82848 5.5582171e-05 0.00016179803 0.00048191738 -0.00047696889 -10.82848 0 567187 -10.82848 -10.82848 -0.00032173662 -0.00032242281 -0.00017511815 -0.00046766891 -10.82848 0 Loop time of 3.83185 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 = -10.8279047876 -10.8284802083 -10.8284802083 Force two-norm initial, final = 0.093068 1.57039e-06 Force max component initial, final = 0.0907561 1.22849e-06 Final line search alpha, max atom move = 1 1.22849e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2177 | 3.2177 | 3.2177 | 0.0 | 83.97 Neigh | 0.027772 | 0.027772 | 0.027772 | 0.0 | 0.72 Comm | 0.16162 | 0.16162 | 0.16162 | 0.0 | 4.22 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.03 Other | | 0.4233 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 567187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567187 -10.820104 -10.820104 11.983616 -2.7924943 0.53306302 38.210279 -10.820104 0 567200 -10.820651 -10.820651 3.2050589 1.7758163 3.4772804 4.36208 -10.820651 0 567300 -10.820768 -10.820768 -0.25553483 -0.83754532 0.64386755 -0.57292671 -10.820768 0 567400 -10.820784 -10.820784 -0.21285543 -0.95195334 0.72698228 -0.41359521 -10.820784 0 567500 -10.820786 -10.820786 -0.11112871 -0.22586313 -0.15657496 0.049051962 -10.820786 0 567600 -10.820787 -10.820787 0.093615676 0.049611102 0.063987323 0.1672486 -10.820787 0 567700 -10.820787 -10.820787 -0.066784367 -0.037429735 -0.075139132 -0.087784233 -10.820787 0 567800 -10.820787 -10.820787 0.031967764 0.029641075 0.030066109 0.036196109 -10.820787 0 567900 -10.820787 -10.820787 0.0051734534 0.023476923 0.01466171 -0.022618273 -10.820787 0 568000 -10.820787 -10.820787 -0.0024975365 -0.0039757251 -0.0057633544 0.0022464701 -10.820787 0 568100 -10.820787 -10.820787 0.0082645391 0.0095487707 0.010423149 0.0048216976 -10.820787 0 568200 -10.820787 -10.820787 -0.0019551119 -0.001196093 -0.00095176651 -0.0037174762 -10.820787 0 568300 -10.820787 -10.820787 0.00024409086 -8.6611805e-05 -9.9339256e-05 0.00091822366 -10.820787 0 568385 -10.820787 -10.820787 -0.00013202605 -0.00026563539 -0.00026863017 0.00013818741 -10.820787 0 Loop time of 7.22319 on 1 procs for 1198 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 = -10.8201036618 -10.8207869846 -10.8207869846 Force two-norm initial, final = 0.103061 1.1109e-06 Force max component initial, final = 0.100422 7.06284e-07 Final line search alpha, max atom move = 1 7.06284e-07 Iterations, force evaluations = 1198 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.248 | 6.248 | 6.248 | 0.0 | 86.50 Neigh | 0.090149 | 0.090149 | 0.090149 | 0.0 | 1.25 Comm | 0.32109 | 0.32109 | 0.32109 | 0.0 | 4.45 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 0.03 Other | | 0.5611 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568385 -10.812586 -10.812586 12.111425 -3.3567877 0.98066628 38.710397 -10.812586 0 568400 -10.813158 -10.813158 -11.662577 -3.8466774 -5.5789595 -25.562095 -10.813158 0 568500 -10.813273 -10.813273 -0.14941117 0.15204343 -0.45853083 -0.1417461 -10.813273 0 568600 -10.813274 -10.813274 -0.1428066 -0.14057131 -0.065998444 -0.22185004 -10.813274 0 568700 -10.813274 -10.813274 -0.013741099 -0.11033375 0.066603563 0.0025068936 -10.813274 0 568800 -10.813274 -10.813274 -0.001860461 0.0019523605 -0.0036453584 -0.0038883852 -10.813274 0 568900 -10.813274 -10.813274 7.9764608e-05 6.7201354e-05 0.00024688987 -7.4797396e-05 -10.813274 0 569000 -10.813274 -10.813274 -1.3037259e-05 -4.6567367e-05 2.0115728e-05 -1.2660138e-05 -10.813274 0 569033 -10.813274 -10.813274 9.1868818e-06 -5.2571489e-05 7.0723748e-05 9.4083866e-06 -10.813274 0 Loop time of 3.99088 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 = -10.8125863287 -10.8132742459 -10.8132742459 Force two-norm initial, final = 0.104493 2.35916e-07 Force max component initial, final = 0.101784 1.86038e-07 Final line search alpha, max atom move = 1 1.86038e-07 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3476 | 3.3476 | 3.3476 | 0.0 | 83.88 Neigh | 0.11874 | 0.11874 | 0.11874 | 0.0 | 2.98 Comm | 0.081954 | 0.081954 | 0.081954 | 0.0 | 2.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.03 Other | | 0.441 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 39 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 : 569033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569033 -10.810821 -10.810821 3.6048606 0.74040938 -1.6951644 11.769337 -10.810821 0 569100 -10.81089 -10.81089 -0.078968397 -0.11120759 -0.10551653 -0.020181069 -10.81089 0 569200 -10.810891 -10.810891 0.0024638829 -0.013712679 0.0024252237 0.018679105 -10.810891 0 569300 -10.810891 -10.810891 0.022275067 0.023485158 0.013359908 0.029980136 -10.810891 0 569400 -10.810891 -10.810891 0.0011776258 -0.0016599635 0.0015768484 0.0036159926 -10.810891 0 569500 -10.810891 -10.810891 0.00025825095 0.00094751543 -0.00091518011 0.00074241752 -10.810891 0 569600 -10.810891 -10.810891 0.00040641788 0.00012544809 -0.00064639198 0.0017401975 -10.810891 0 569700 -10.810891 -10.810891 0.0018845602 0.001878253 0.00043796416 0.0033374636 -10.810891 0 569800 -10.810891 -10.810891 -4.3468348e-05 0.00034028389 -0.00012881722 -0.00034187172 -10.810891 0 569900 -10.810891 -10.810891 -0.00029385829 -0.00049133684 -0.00075835922 0.00036812121 -10.810891 0 570000 -10.810891 -10.810891 -1.8637197e-05 -2.9852241e-05 -3.5343116e-05 9.2837667e-06 -10.810891 0 570074 -10.810891 -10.810891 1.200449e-05 6.1221702e-06 9.8627678e-06 2.0028531e-05 -10.810891 0 Loop time of 6.15928 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.810821138 -10.8108910401 -10.8108910401 Force two-norm initial, final = 0.0320517 6.28176e-08 Force max component initial, final = 0.0309613 5.26877e-08 Final line search alpha, max atom move = 1 5.26877e-08 Iterations, force evaluations = 1041 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2221 | 5.2221 | 5.2221 | 0.0 | 84.78 Neigh | 0.040999 | 0.040999 | 0.040999 | 0.0 | 0.67 Comm | 0.21607 | 0.21607 | 0.21607 | 0.0 | 3.51 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.03 Other | | 0.6778 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 570074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570074 -10.803288 -10.803288 11.634552 -3.3275152 0.8026709 37.4285 -10.803288 0 570100 -10.803864 -10.803864 -4.3198987 -4.5841435 -3.1665712 -5.2089812 -10.803864 0 570200 -10.803923 -10.803923 0.023437591 -0.049631445 0.15533573 -0.035391511 -10.803923 0 570300 -10.803923 -10.803923 0.072909882 -0.0072451863 0.13840917 0.087565667 -10.803923 0 570400 -10.803923 -10.803923 0.014096756 0.012296185 0.010658636 0.019335446 -10.803923 0 570500 -10.803923 -10.803923 0.011387878 0.018483857 0.0052570438 0.010422733 -10.803923 0 570600 -10.803923 -10.803923 0.0031929015 0.0064454625 0.00070818451 0.0024250575 -10.803923 0 570700 -10.803923 -10.803923 0.0016515694 0.0043322047 -0.00076500306 0.0013875067 -10.803923 0 570800 -10.803923 -10.803923 -0.0029785891 -0.0063778182 -0.00014938228 -0.002408567 -10.803923 0 570813 -10.803923 -10.803923 0.0012183334 0.0021905169 0.0012353332 0.00022915009 -10.803923 0 Loop time of 4.48414 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8032877757 -10.8039232438 -10.8039232438 Force two-norm initial, final = 0.101015 6.70767e-06 Force max component initial, final = 0.098478 5.76693e-06 Final line search alpha, max atom move = 1 5.76693e-06 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8968 | 3.8968 | 3.8968 | 0.0 | 86.90 Neigh | 0.070681 | 0.070681 | 0.070681 | 0.0 | 1.58 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 2.33 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.49 Other | | 0.3901 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 570813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570813 -10.797384 -10.797384 10.145987 -3.5172105 0.79151981 33.163652 -10.797384 0 570900 -10.79788 -10.79788 -0.049811336 -0.21455339 -0.30744715 0.37256654 -10.79788 0 571000 -10.797884 -10.797884 0.21948629 0.53581954 0.12644965 -0.0038103037 -10.797884 0 571100 -10.797885 -10.797885 -0.018369955 -0.12231672 0.16189229 -0.094685435 -10.797885 0 571200 -10.797885 -10.797885 0.12671944 0.10817256 0.21093717 0.061048578 -10.797885 0 571300 -10.797885 -10.797885 0.0043413546 -0.0074521382 0.0057281695 0.014748033 -10.797885 0 571400 -10.797885 -10.797885 -0.019383099 -0.015651925 -0.025110633 -0.017386739 -10.797885 0 571500 -10.797885 -10.797885 -0.00078582314 0.0038105234 -0.00076946948 -0.0053985234 -10.797885 0 571600 -10.797885 -10.797885 0.00028679408 3.9076495e-05 0.00054131939 0.00027998637 -10.797885 0 571622 -10.797885 -10.797885 1.3934591e-05 1.5255464e-05 1.2115487e-05 1.4432821e-05 -10.797885 0 Loop time of 4.91177 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 = -10.7973838591 -10.7978850146 -10.7978850146 Force two-norm initial, final = 0.0896439 1.5834e-07 Force max component initial, final = 0.0873008 4.01804e-08 Final line search alpha, max atom move = 1 4.01804e-08 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3228 | 4.3228 | 4.3228 | 0.0 | 88.01 Neigh | 0.069804 | 0.069804 | 0.069804 | 0.0 | 1.42 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 3.52 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.45 Other | | 0.3242 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 571622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571622 -10.792497 -10.792497 8.4661758 -3.3681367 0.68137975 28.085284 -10.792497 0 571700 -10.792857 -10.792857 0.012375726 0.93867316 -0.88051088 -0.021035105 -10.792857 0 571800 -10.792859 -10.792859 0.073309654 -0.039786718 -0.029771892 0.28948757 -10.792859 0 571900 -10.79286 -10.79286 -0.070586634 -0.17901886 0.20994768 -0.24268873 -10.79286 0 572000 -10.792861 -10.792861 -0.010011305 -0.038329707 -0.0007714301 0.009067223 -10.792861 0 572100 -10.792861 -10.792861 0.00049279064 0.004877854 0.0012568115 -0.0046562936 -10.792861 0 572200 -10.792861 -10.792861 0.00098060787 0.0030201114 0.0029466134 -0.0030249011 -10.792861 0 572300 -10.792861 -10.792861 0.00014232393 -0.00024294501 -2.6583934e-05 0.00069650074 -10.792861 0 572400 -10.792861 -10.792861 0.0003736137 0.00067794862 0.00026727117 0.00017562132 -10.792861 0 572500 -10.792861 -10.792861 7.2297295e-05 -0.00019947796 0.00023983307 0.00017653677 -10.792861 0 572600 -10.792861 -10.792861 -4.8667975e-05 -5.952481e-05 -2.9744679e-05 -5.6734435e-05 -10.792861 0 572689 -10.792861 -10.792861 -4.3200907e-09 -8.6409378e-08 6.2341416e-08 1.110769e-08 -10.792861 0 Loop time of 6.47803 on 1 procs for 1067 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 = -10.7924974002 -10.7928607776 -10.7928607776 Force two-norm initial, final = 0.0760356 2.85786e-09 Force max component initial, final = 0.0739665 6.01456e-10 Final line search alpha, max atom move = 0.5 3.00728e-10 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5785 | 5.5785 | 5.5785 | 0.0 | 86.11 Neigh | 0.090358 | 0.090358 | 0.090358 | 0.0 | 1.39 Comm | 0.25522 | 0.25522 | 0.25522 | 0.0 | 3.94 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.32 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.03 Other | | 0.5312 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572689 -10.788594 -10.788594 6.5715277 -3.1387287 0.46144429 22.391867 -10.788594 0 572700 -10.788781 -10.788781 -0.28321888 0.022669472 -0.85094451 -0.021381604 -10.788781 0 572800 -10.788829 -10.788829 0.11016145 0.23304918 0.02228003 0.075155133 -10.788829 0 572900 -10.788829 -10.788829 0.06428303 0.27253401 -0.038418026 -0.041266899 -10.788829 0 573000 -10.78883 -10.78883 0.058047705 0.14949006 0.051328788 -0.026675729 -10.78883 0 573100 -10.788831 -10.788831 -0.061552308 -0.12673902 0.027011057 -0.084928959 -10.788831 0 573200 -10.788831 -10.788831 -0.036607644 -0.039697938 0.012128618 -0.082253613 -10.788831 0 573300 -10.788831 -10.788831 -0.027581992 0.0050122407 -0.018848734 -0.068909483 -10.788831 0 573400 -10.788831 -10.788831 -0.0024931203 0.014468754 -0.018172484 -0.0037756306 -10.788831 0 573500 -10.788831 -10.788831 0.00028372381 -0.0004418241 -0.0032563445 0.00454934 -10.788831 0 573550 -10.788831 -10.788831 4.2993349e-05 0.00018217201 4.6110603e-05 -9.9302561e-05 -10.788831 0 Loop time of 5.17027 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7885936667 -10.7888309135 -10.7888309135 Force two-norm initial, final = 0.0608018 6.85137e-07 Force max component initial, final = 0.0589956 4.80144e-07 Final line search alpha, max atom move = 1 4.80144e-07 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3407 | 4.3407 | 4.3407 | 0.0 | 83.95 Neigh | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.52 Comm | 0.27983 | 0.27983 | 0.27983 | 0.0 | 5.41 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.43 Other | | 0.5007 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573550 -10.785604 -10.785604 4.8142597 -2.6043749 0.23459716 16.812557 -10.785604 0 573600 -10.785741 -10.785741 0.347546 0.60950291 -0.054535791 0.48767088 -10.785741 0 573700 -10.785743 -10.785743 -0.00089233177 -0.011236715 -0.0038117568 0.012371477 -10.785743 0 573800 -10.785743 -10.785743 0.016989059 0.021544335 -0.014501297 0.043924141 -10.785743 0 573900 -10.785743 -10.785743 0.0057590413 0.003143653 0.0037885398 0.010344931 -10.785743 0 574000 -10.785743 -10.785743 -0.00084657844 -0.0010013421 -0.00062613587 -0.00091225734 -10.785743 0 574100 -10.785743 -10.785743 0.00070288106 -0.00036205857 0.0019115111 0.00055919063 -10.785743 0 574200 -10.785743 -10.785743 6.1704587e-06 -0.00012206608 0.00029184083 -0.00015126337 -10.785743 0 574277 -10.785743 -10.785743 -1.0612184e-05 7.5861073e-05 0.00014786519 -0.00025556282 -10.785743 0 Loop time of 4.35955 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.78560386 -10.7857426485 -10.7857426485 Force two-norm initial, final = 0.0457758 1.35564e-06 Force max component initial, final = 0.0443101 6.73542e-07 Final line search alpha, max atom move = 1 6.73542e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7402 | 3.7402 | 3.7402 | 0.0 | 85.79 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.54 Comm | 0.20532 | 0.20532 | 0.20532 | 0.0 | 4.71 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.03 Other | | 0.3886 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574277 -10.78349 -10.78349 3.3718166 -1.6424452 0.15306841 11.604826 -10.78349 0 574300 -10.783553 -10.783553 -1.9302637 -3.7080098 -1.5792066 -0.50357459 -10.783553 0 574400 -10.783559 -10.783559 -0.021410594 -0.028944978 -0.017196472 -0.018090332 -10.783559 0 574500 -10.783559 -10.783559 -0.021619249 -0.012687057 -0.014393721 -0.037776969 -10.783559 0 574600 -10.783559 -10.783559 -0.00074169371 -0.0014773167 -0.0028898945 0.0021421301 -10.783559 0 574700 -10.783559 -10.783559 -0.00055215969 -0.0032298692 0.00087528645 0.00069810372 -10.783559 0 574800 -10.783559 -10.783559 -0.00051037436 -0.0016731167 0.0028941427 -0.002752149 -10.783559 0 574900 -10.783559 -10.783559 0.00082418267 0.00014887642 0.00020497074 0.0021187008 -10.783559 0 574920 -10.783559 -10.783559 0.0003084097 0.00054968069 0.00075806981 -0.0003825214 -10.783559 0 Loop time of 3.86816 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 = -10.7834896173 -10.7835587966 -10.7835587966 Force two-norm initial, final = 0.0315687 2.77906e-06 Force max component initial, final = 0.0305924 1.99872e-06 Final line search alpha, max atom move = 1 1.99872e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1906 | 3.1906 | 3.1906 | 0.0 | 82.48 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 1.17 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 3.23 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.03 Other | | 0.5058 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574920 -10.78224 -10.78224 1.9952765 -0.73190861 0.1196494 6.5980886 -10.78224 0 575000 -10.782264 -10.782264 0.03913307 -0.0037908939 0.065313997 0.055876109 -10.782264 0 575100 -10.782264 -10.782264 0.031226469 0.044125438 -0.01614967 0.06570364 -10.782264 0 575200 -10.782264 -10.782264 0.0013164513 -5.2231942e-05 -0.0022639394 0.0062655251 -10.782264 0 575275 -10.782264 -10.782264 7.1299213e-08 -4.9776319e-07 1.3534636e-06 -6.418028e-07 -10.782264 0 Loop time of 2.14331 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7822400917 -10.7822644817 -10.7822644817 Force two-norm initial, final = 0.0179236 1.26555e-07 Force max component initial, final = 0.0173968 3.42298e-08 Final line search alpha, max atom move = 0.5 1.71149e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.766 | 1.766 | 1.766 | 0.0 | 82.39 Neigh | 0.0032489 | 0.0032489 | 0.0032489 | 0.0 | 0.15 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 4.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.03 Other | | 0.2667 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575275 -10.781865 -10.781865 0.45923134 -0.30212754 0.030641107 1.6491805 -10.781865 0 575300 -10.781867 -10.781867 0.23866684 0.80161643 0.10217096 -0.18778687 -10.781867 0 575400 -10.781868 -10.781868 0.049637774 0.16442056 0.002078962 -0.017586197 -10.781868 0 575500 -10.781868 -10.781868 0.021743221 0.076468602 -0.0060466107 -0.0051923276 -10.781868 0 575600 -10.781868 -10.781868 0.0011954217 0.0041500674 -0.00010724262 -0.00045655962 -10.781868 0 575635 -10.781868 -10.781868 7.0480292e-05 7.4300994e-05 7.0698259e-05 6.6441623e-05 -10.781868 0 Loop time of 2.14584 on 1 procs for 360 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7818648153 -10.7818676814 -10.7818676814 Force two-norm initial, final = 0.00462505 9.29348e-07 Force max component initial, final = 0.00434876 1.95932e-07 Final line search alpha, max atom move = 1 1.95932e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8485 | 1.8485 | 1.8485 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 4.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.03 Other | | 0.194 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575635 -10.782372 -10.782372 -1.1158166 -0.12530535 -0.047025793 -3.1751187 -10.782372 0 575700 -10.782378 -10.782378 0.0067965903 0.0052149497 0.0068380693 0.008336752 -10.782378 0 575800 -10.782378 -10.782378 0.031051724 0.032786813 0.036807978 0.023560382 -10.782378 0 575900 -10.782378 -10.782378 -0.00040894222 -0.00051957278 -0.0007276029 2.0349013e-05 -10.782378 0 575990 -10.782378 -10.782378 -1.2842694e-07 1.4136993e-06 -2.0255977e-06 2.2661757e-07 -10.782378 0 Loop time of 2.11755 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7823724409 -10.782377648 -10.782377648 Force two-norm initial, final = 0.0085388 1.12608e-07 Force max component initial, final = 0.00837276 2.00548e-08 Final line search alpha, max atom move = 0.5 1.00274e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 85.57 Neigh | 0.01736 | 0.01736 | 0.01736 | 0.0 | 0.82 Comm | 0.049337 | 0.049337 | 0.049337 | 0.0 | 2.33 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.03 Other | | 0.2381 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575990 -10.783748 -10.783748 -2.4815586 0.34742681 -0.10874009 -7.6833626 -10.783748 0 576000 -10.783771 -10.783771 0.24161904 0.040588116 0.39992278 0.28434624 -10.783771 0 576100 -10.783775 -10.783775 -0.2467834 -0.26374838 -0.2499922 -0.2266096 -10.783775 0 576200 -10.783776 -10.783776 -0.084659593 -0.10382379 -0.13363572 -0.01651927 -10.783776 0 576300 -10.783776 -10.783776 -0.11034183 -0.14895396 -0.17025081 -0.011820725 -10.783776 0 576400 -10.783777 -10.783777 -0.00015249617 -0.0024680042 0.0040814181 -0.0020709024 -10.783777 0 576485 -10.783777 -10.783777 -3.9579661e-05 6.4348293e-05 -2.9015563e-05 -0.00015407171 -10.783777 0 Loop time of 2.94058 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.783747643 -10.78377738 -10.78377738 Force two-norm initial, final = 0.0206771 6.58533e-07 Force max component initial, final = 0.0202599 4.0626e-07 Final line search alpha, max atom move = 0.5 2.0313e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4914 | 2.4914 | 2.4914 | 0.0 | 84.72 Neigh | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.08 Comm | 0.070681 | 0.070681 | 0.070681 | 0.0 | 2.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.03 Other | | 0.3751 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576485 -10.78598 -10.78598 -3.5336294 1.3503828 -0.091872293 -11.859399 -10.78598 0 576500 -10.786039 -10.786039 0.15497243 0.41463896 -0.38383517 0.43411349 -10.786039 0 576600 -10.786053 -10.786053 0.16764478 0.056193931 0.061386617 0.38535379 -10.786053 0 576700 -10.786054 -10.786054 -0.01415645 -0.035448374 0.033555718 -0.040576694 -10.786054 0 576800 -10.786054 -10.786054 -0.038237672 0.017590649 -0.08902729 -0.043276374 -10.786054 0 576900 -10.786054 -10.786054 -0.0028066642 -0.0048470719 -0.0041917983 0.0006188777 -10.786054 0 577000 -10.786054 -10.786054 -0.0013367943 -0.0018656827 -0.0012149527 -0.00092974744 -10.786054 0 577052 -10.786054 -10.786054 -0.00064787911 -0.00058003604 -0.0006826905 -0.00068091079 -10.786054 0 Loop time of 3.41781 on 1 procs for 567 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 = -10.7859803422 -10.786053678 -10.786053678 Force two-norm initial, final = 0.0321055 2.98399e-06 Force max component initial, final = 0.0312675 1.79962e-06 Final line search alpha, max atom move = 1 1.79962e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9787 | 2.9787 | 2.9787 | 0.0 | 87.15 Neigh | 0.0053842 | 0.0053842 | 0.0053842 | 0.0 | 0.16 Comm | 0.061348 | 0.061348 | 0.061348 | 0.0 | 1.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.03 Other | | 0.3711 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 577052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577052 -10.78908 -10.78908 -4.5690681 2.3728584 -0.13151452 -15.948548 -10.78908 0 577100 -10.789211 -10.789211 0.011190001 0.076763402 0.1329015 -0.1760949 -10.789211 0 577200 -10.789216 -10.789216 0.060215705 -0.024571898 0.16712108 0.038097929 -10.789216 0 577300 -10.789216 -10.789216 -0.10278498 -0.12218208 -0.0072687463 -0.1789041 -10.789216 0 577400 -10.789217 -10.789217 -0.0048486397 0.047192557 -0.10748267 0.045744198 -10.789217 0 577500 -10.789217 -10.789217 -0.00047380126 0.00052654746 -0.0034489683 0.001501017 -10.789217 0 577574 -10.789217 -10.789217 -0.00011517043 -0.00041832586 0.00012704396 -5.4229378e-05 -10.789217 0 Loop time of 3.13879 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 = -10.7890804935 -10.7892169932 -10.7892169932 Force two-norm initial, final = 0.0433795 1.51462e-06 Force max component initial, final = 0.0420408 1.10241e-06 Final line search alpha, max atom move = 1 1.10241e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5765 | 2.5765 | 2.5765 | 0.0 | 82.09 Neigh | 0.0042915 | 0.0042915 | 0.0042915 | 0.0 | 0.14 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 4.50 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.03 Other | | 0.4155 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 577574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577574 -10.793082 -10.793082 -5.8901178 2.938017 -0.34633462 -20.262036 -10.793082 0 577600 -10.793281 -10.793281 2.5045985 4.6008983 4.715289 -1.8023917 -10.793281 0 577700 -10.793305 -10.793305 -0.20180655 -0.061610177 -0.37849027 -0.16531919 -10.793305 0 577800 -10.793305 -10.793305 -0.03633068 -0.069986285 -0.018112772 -0.020892984 -10.793305 0 577900 -10.793305 -10.793305 0.0030699075 0.0074363564 0.0074578654 -0.0056844994 -10.793305 0 578000 -10.793305 -10.793305 5.8309212e-05 -0.00010916961 0.00027993265 4.1645931e-06 -10.793305 0 578100 -10.793305 -10.793305 -0.00016602289 0.00031593318 -0.00057146881 -0.00024253304 -10.793305 0 578200 -10.793305 -10.793305 -3.4815917e-05 -6.7570244e-05 -1.9371342e-05 -1.7506165e-05 -10.793305 0 578246 -10.793305 -10.793305 -1.319476e-05 -3.0609373e-05 3.9851447e-05 -4.8826353e-05 -10.793305 0 Loop time of 4.07852 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7930816036 -10.7933053805 -10.7933053805 Force two-norm initial, final = 0.0550799 1.85562e-07 Force max component initial, final = 0.0533982 1.28677e-07 Final line search alpha, max atom move = 1 1.28677e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4818 | 3.4818 | 3.4818 | 0.0 | 85.37 Neigh | 0.029089 | 0.029089 | 0.029089 | 0.0 | 0.71 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 3.50 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.53 Other | | 0.403 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578246 -10.798034 -10.798034 -7.3918644 3.1163035 -0.58491238 -24.706984 -10.798034 0 578300 -10.79836 -10.79836 -0.053654011 0.40944657 1.7574056 -2.3278142 -10.79836 0 578400 -10.798367 -10.798367 -0.049738062 0.11052913 -0.10129663 -0.15844668 -10.798367 0 578500 -10.798368 -10.798368 -0.0079796731 0.015572591 0.016425392 -0.055937003 -10.798368 0 578600 -10.798368 -10.798368 -0.1000399 -0.12894351 -0.098714243 -0.072461947 -10.798368 0 578700 -10.798369 -10.798369 0.022155124 0.010973141 0.046596024 0.0088962083 -10.798369 0 578800 -10.798369 -10.798369 -0.0038908641 -0.017141164 -0.00067060057 0.0061391723 -10.798369 0 578900 -10.798369 -10.798369 -0.0025150752 0.0020808328 -0.0017463029 -0.0078797555 -10.798369 0 579000 -10.798369 -10.798369 -0.0024203773 0.0033126199 -0.0074923792 -0.0030813726 -10.798369 0 579081 -10.798369 -10.798369 7.7561924e-05 5.7400833e-05 4.4145325e-05 0.00013113961 -10.798369 0 Loop time of 5.13606 on 1 procs for 835 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 = -10.7980336811 -10.7983686432 -10.7983686432 Force two-norm initial, final = 0.0669798 5.3706e-07 Force max component initial, final = 0.0650917 3.45497e-07 Final line search alpha, max atom move = 1 3.45497e-07 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1793 | 4.1793 | 4.1793 | 0.0 | 81.37 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 2.18 Comm | 0.20218 | 0.20218 | 0.20218 | 0.0 | 3.94 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.43 Other | | 0.6204 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579081 -10.803962 -10.803962 -8.8101089 3.0398352 -0.71373208 -28.75643 -10.803962 0 579100 -10.804337 -10.804337 7.1359758 7.6081948 4.6091962 9.1905365 -10.804337 0 579200 -10.80441 -10.80441 -0.026725294 -0.22548751 1.0005008 -0.85518921 -10.80441 0 579300 -10.804417 -10.804417 0.2554374 -0.14454356 0.3561907 0.55466507 -10.804417 0 579400 -10.804418 -10.804418 0.090615951 0.19554705 -0.11054441 0.18684522 -10.804418 0 579500 -10.804419 -10.804419 0.013822567 0.0026683882 0.034382892 0.0044164206 -10.804419 0 579600 -10.804419 -10.804419 -0.0002588121 -0.0003180908 -0.00037387474 -8.447076e-05 -10.804419 0 579664 -10.804419 -10.804419 6.4505468e-06 5.139431e-06 2.0703893e-05 -6.491684e-06 -10.804419 0 Loop time of 3.65706 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8039617384 -10.8044189329 -10.8044189329 Force two-norm initial, final = 0.0777659 7.63661e-08 Force max component initial, final = 0.0757306 5.45027e-08 Final line search alpha, max atom move = 0.5 2.72514e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0601 | 3.0601 | 3.0601 | 0.0 | 83.68 Neigh | 0.077641 | 0.077641 | 0.077641 | 0.0 | 2.12 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 3.84 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.03 Other | | 0.3773 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 579664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579664 -10.81079 -10.81079 -9.9200546 2.8072072 -0.69141406 -31.875957 -10.81079 0 579700 -10.811311 -10.811311 -0.31340109 -0.041673664 -0.13337086 -0.76515875 -10.811311 0 579800 -10.81135 -10.81135 0.19430951 0.019392178 1.0180586 -0.45452222 -10.81135 0 579900 -10.811357 -10.811357 0.26063197 -0.091280808 0.48771511 0.38546161 -10.811357 0 580000 -10.811359 -10.811359 -0.11690657 -0.029047615 -0.25563321 -0.066038887 -10.811359 0 580100 -10.81136 -10.81136 0.01870544 -0.00032629294 0.085396474 -0.028953861 -10.81136 0 580200 -10.81136 -10.81136 0.00041409958 0.00073034345 0.0011237593 -0.00061180402 -10.81136 0 580272 -10.81136 -10.81136 3.7091656e-05 -5.7914634e-06 7.0021965e-05 4.7044467e-05 -10.81136 0 Loop time of 3.79325 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.810789915 -10.8113601711 -10.8113601711 Force two-norm initial, final = 0.0860654 3.07596e-07 Force max component initial, final = 0.0839078 1.84242e-07 Final line search alpha, max atom move = 1 1.84242e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0842 | 3.0842 | 3.0842 | 0.0 | 81.31 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 3.09 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 5.24 Output | 0.016579 | 0.016579 | 0.016579 | 0.0 | 0.44 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.3754 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 580272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580272 -10.818316 -10.818316 -10.488888 2.6298395 -0.42164371 -33.674861 -10.818316 0 580300 -10.818889 -10.818889 -2.9106861 -0.30639194 -4.8603934 -3.5652728 -10.818889 0 580400 -10.818964 -10.818964 -0.13063851 0.2682288 0.53543489 -1.1955792 -10.818964 0 580500 -10.818964 -10.818964 0.032077626 -0.037590545 0.080156575 0.053666847 -10.818964 0 580600 -10.818964 -10.818964 0.00032351922 0.00018517123 -0.0008289825 0.0016143689 -10.818964 0 580627 -10.818964 -10.818964 2.8364951e-07 -1.1807682e-05 1.3425002e-05 -7.6637142e-07 -10.818964 0 Loop time of 2.31592 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8183157832 -10.8189640858 -10.8189640858 Force two-norm initial, final = 0.0908655 4.55339e-07 Force max component initial, final = 0.0885992 8.07341e-08 Final line search alpha, max atom move = 0.5 4.03671e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8036 | 1.8036 | 1.8036 | 0.0 | 77.88 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 7.98 Comm | 0.092251 | 0.092251 | 0.092251 | 0.0 | 3.98 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.03 Other | | 0.2345 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 47 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 : 580627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580627 -10.826177 -10.826177 -10.556785 2.0629829 0.069792485 -33.803129 -10.826177 0 580700 -10.826822 -10.826822 0.011853117 -0.38097112 0.26743697 0.1490935 -10.826822 0 580800 -10.826842 -10.826842 0.048171907 0.23744553 0.12464806 -0.21757787 -10.826842 0 580900 -10.826842 -10.826842 0.0019075065 0.0056723391 0.001858853 -0.0018086726 -10.826842 0 581000 -10.826842 -10.826842 0.00045385336 0.0004621201 -5.4974816e-05 0.00095441479 -10.826842 0 581100 -10.826842 -10.826842 -0.00016971631 -0.00055062496 -0.0003377738 0.00037924983 -10.826842 0 581200 -10.826842 -10.826842 -1.1404252e-05 -1.6508961e-05 -1.2663836e-05 -5.03996e-06 -10.826842 0 581300 -10.826842 -10.826842 -6.4874734e-08 1.2993967e-08 -1.0627619e-07 -1.0134198e-07 -10.826842 0 581400 -10.826842 -10.826842 -2.2159656e-08 -1.8364385e-08 -3.3643485e-08 -1.4471099e-08 -10.826842 0 581403 -10.826842 -10.826842 -1.8590241e-07 -4.0137482e-07 -1.9852491e-07 4.2192481e-08 -10.826842 0 Loop time of 4.83672 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8261768749 -10.8268421968 -10.8268421968 Force two-norm initial, final = 0.0911392 1.18338e-09 Force max component initial, final = 0.0888918 1.05483e-09 Final line search alpha, max atom move = 1 1.05483e-09 Iterations, force evaluations = 776 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1701 | 4.1701 | 4.1701 | 0.0 | 86.22 Neigh | 0.12351 | 0.12351 | 0.12351 | 0.0 | 2.55 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 2.97 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.45 Other | | 0.3771 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 47 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 : 581403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581403 -10.83382 -10.83382 -10.082432 0.88467016 0.70558943 -31.837556 -10.83382 0 581500 -10.834409 -10.834409 -0.15690018 -0.42679577 0.23946916 -0.28337394 -10.834409 0 581600 -10.834418 -10.834418 0.0093962784 0.06905354 -0.093876577 0.053011872 -10.834418 0 581700 -10.834418 -10.834418 -0.010003837 -0.0013099842 0.0088378495 -0.037539376 -10.834418 0 581800 -10.834418 -10.834418 -0.0012042229 -0.0023474729 -0.0033849338 0.0021197378 -10.834418 0 581900 -10.834418 -10.834418 0.00053439079 0.00034436545 0.00041751142 0.00084129549 -10.834418 0 581989 -10.834418 -10.834418 0.00035496349 0.00045122991 0.00048054766 0.00013311291 -10.834418 0 Loop time of 3.64577 on 1 procs for 586 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 = -10.8338197295 -10.834418101 -10.834418101 Force two-norm initial, final = 0.0857696 1.87938e-06 Force max component initial, final = 0.0836822 1.26257e-06 Final line search alpha, max atom move = 1 1.26257e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1354 | 3.1354 | 3.1354 | 0.0 | 86.00 Neigh | 0.036425 | 0.036425 | 0.036425 | 0.0 | 1.00 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 3.85 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.59 Other | | 0.312 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 581989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581989 -10.840505 -10.840505 -8.7244671 -0.70406983 1.6652802 -27.134612 -10.840505 0 582000 -10.840812 -10.840812 0.13166382 -1.5013712 3.0724747 -1.1761121 -10.840812 0 582100 -10.840932 -10.840932 -0.29719121 -0.59938222 0.55049034 -0.84268174 -10.840932 0 582200 -10.840938 -10.840938 0.31600492 0.73493707 0.169947 0.043130705 -10.840938 0 582300 -10.84094 -10.84094 0.28962425 0.27596064 0.43513864 0.15777348 -10.84094 0 582400 -10.840943 -10.840943 -0.074928415 -0.0014423955 -0.037724484 -0.18561837 -10.840943 0 582500 -10.840943 -10.840943 0.0002066072 0.001106881 0.00039169679 -0.00087875619 -10.840943 0 582600 -10.840943 -10.840943 5.1048506e-06 -2.3984218e-06 2.1540929e-06 1.5558881e-05 -10.840943 0 582700 -10.840943 -10.840943 1.8509634e-07 9.7270771e-08 1.8132121e-07 2.7669703e-07 -10.840943 0 582800 -10.840943 -10.840943 -6.9306659e-10 7.4373077e-09 -4.7396314e-09 -4.776876e-09 -10.840943 0 582815 -10.840943 -10.840943 2.396079e-09 -4.1830626e-09 5.7991693e-09 5.5721303e-09 -10.840943 0 Loop time of 5.07127 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 = -10.8405053261 -10.8409426303 -10.8409426303 Force two-norm initial, final = 0.0732346 2.57576e-11 Force max component initial, final = 0.0712892 1.52303e-11 Final line search alpha, max atom move = 1 1.52303e-11 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2267 | 4.2267 | 4.2267 | 0.0 | 83.35 Neigh | 0.09461 | 0.09461 | 0.09461 | 0.0 | 1.87 Comm | 0.17737 | 0.17737 | 0.17737 | 0.0 | 3.50 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.03 Other | | 0.5707 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 582815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582815 -10.845382 -10.845382 -6.2671177 -2.5235666 3.0313758 -19.309162 -10.845382 0 582900 -10.845592 -10.845592 -0.29587862 -1.6302877 0.46103858 0.28161326 -10.845592 0 583000 -10.845601 -10.845601 0.43481911 0.66114513 0.60715393 0.036158275 -10.845601 0 583100 -10.845604 -10.845604 0.028702298 -0.2261738 -0.011025643 0.32330634 -10.845604 0 583200 -10.845606 -10.845606 0.013004708 -0.10514953 0.1596025 -0.015438836 -10.845606 0 583300 -10.845606 -10.845606 -0.012936863 -0.021190694 8.7468129e-05 -0.017707363 -10.845606 0 583400 -10.845606 -10.845606 -0.0058030458 0.0019919432 0.0085460232 -0.027947104 -10.845606 0 583500 -10.845606 -10.845606 0.00033679484 0.0033035511 -0.00086398264 -0.0014291839 -10.845606 0 583557 -10.845606 -10.845606 -2.8540467e-05 1.8919176e-05 -7.9161125e-05 -2.537945e-05 -10.845606 0 Loop time of 4.53921 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453819354 -10.8456058343 -10.8456058343 Force two-norm initial, final = 0.0530637 3.53922e-07 Force max component initial, final = 0.0507113 2.07837e-07 Final line search alpha, max atom move = 0.5 1.03918e-07 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8831 | 3.8831 | 3.8831 | 0.0 | 85.55 Neigh | 0.07079 | 0.07079 | 0.07079 | 0.0 | 1.56 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 2.75 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.48 Other | | 0.4384 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 583557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583557 -10.847752 -10.847752 -2.9790883 -4.4127405 4.5744819 -9.0990061 -10.847752 0 583600 -10.847805 -10.847805 -0.13836199 -0.051173085 -0.011749011 -0.35216386 -10.847805 0 583700 -10.847806 -10.847806 -0.066281417 -0.073459614 -0.36395315 0.23856851 -10.847806 0 583800 -10.847806 -10.847806 0.082979523 0.15195848 0.053570312 0.043409778 -10.847806 0 583900 -10.847807 -10.847807 -0.045302165 0.0010169554 -0.06096451 -0.07595894 -10.847807 0 584000 -10.847807 -10.847807 -0.00065248186 0.00030942012 -0.010651598 0.0083847323 -10.847807 0 584100 -10.847807 -10.847807 -0.0018017466 -0.00017644081 -0.0045719849 -0.00065681395 -10.847807 0 584200 -10.847807 -10.847807 -0.00012105539 4.0437573e-05 -0.00043041919 2.6815451e-05 -10.847807 0 584300 -10.847807 -10.847807 0.00012387724 0.0001945915 0.00019435866 -1.731845e-05 -10.847807 0 584301 -10.847807 -10.847807 -5.8685944e-05 1.1496946e-06 -1.7594642e-05 -0.00015961288 -10.847807 0 Loop time of 4.4993 on 1 procs for 744 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 = -10.8477516736 -10.8478066945 -10.8478066945 Force two-norm initial, final = 0.0297269 4.25372e-07 Force max component initial, final = 0.0238906 4.191e-07 Final line search alpha, max atom move = 1 4.191e-07 Iterations, force evaluations = 744 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8328 | 3.8328 | 3.8328 | 0.0 | 85.19 Neigh | 0.043873 | 0.043873 | 0.043873 | 0.0 | 0.98 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 3.32 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.39 Other | | 0.4553 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 584301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584301 -10.847403 -10.847403 0.606591 -6.0474904 5.9957267 1.8715368 -10.847403 0 584400 -10.847412 -10.847412 -0.027830815 -0.023053062 -0.088833729 0.028394346 -10.847412 0 584500 -10.847412 -10.847412 -0.0088181566 -0.0033429234 -0.016127916 -0.0069836305 -10.847412 0 584600 -10.847412 -10.847412 -9.7961023e-05 -4.994743e-06 -8.0879399e-05 -0.00020800893 -10.847412 0 584700 -10.847412 -10.847412 5.5253105e-06 -7.5995253e-06 2.2237697e-06 2.1951687e-05 -10.847412 0 584722 -10.847412 -10.847412 1.2694917e-05 9.1024498e-06 1.3499771e-05 1.548253e-05 -10.847412 0 Loop time of 2.54708 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8474025576 -10.8474116432 -10.8474116432 Force two-norm initial, final = 0.0229863 7.08612e-08 Force max component initial, final = 0.0158766 4.06463e-08 Final line search alpha, max atom move = 1 4.06463e-08 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1715 | 2.1715 | 2.1715 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 5.40 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2371 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 584722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584722 -10.844727 -10.844727 3.7542476 -7.1704479 6.9438164 11.489374 -10.844727 0 584800 -10.844804 -10.844804 0.10776935 -0.53683608 0.47318886 0.38695527 -10.844804 0 584900 -10.844804 -10.844804 0.009410713 -0.0066549561 0.034198942 0.00068815342 -10.844804 0 585000 -10.844804 -10.844804 0.0011522912 3.8612916e-05 0.0023322517 0.001086009 -10.844804 0 585100 -10.844804 -10.844804 0.0010851494 0.00046159991 0.0018829086 0.00091093972 -10.844804 0 585109 -10.844804 -10.844804 -0.00020287019 0.00028193179 -0.0002856803 -0.00060486204 -10.844804 0 Loop time of 2.35132 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8447272014 -10.844804039 -10.844804039 Force two-norm initial, final = 0.0405736 2.15239e-06 Force max component initial, final = 0.030164 1.58792e-06 Final line search alpha, max atom move = 1 1.58792e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 87.63 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 0.96 Comm | 0.046521 | 0.046521 | 0.046521 | 0.0 | 1.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.03 Other | | 0.2208 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 585109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585109 -10.840511 -10.840511 5.9836067 -7.6298698 7.224479 18.356211 -10.840511 0 585200 -10.84069 -10.84069 -0.17261657 -0.020550847 -0.1935228 -0.30377605 -10.84069 0 585300 -10.840691 -10.840691 -0.09236559 -0.041470668 -0.090939201 -0.1446869 -10.840691 0 585400 -10.840691 -10.840691 -0.076091592 -0.068591678 -0.081646683 -0.078036414 -10.840691 0 585500 -10.840692 -10.840692 0.0053939206 -0.028194939 0.052424445 -0.0080477436 -10.840692 0 585600 -10.840692 -10.840692 0.0066422634 0.010334482 0.0023248338 0.0072674746 -10.840692 0 585700 -10.840692 -10.840692 1.4961731e-05 -0.00040880664 0.00031147659 0.00014221524 -10.840692 0 585721 -10.840692 -10.840692 0.00019987502 0.00023250574 0.00024611373 0.00012100559 -10.840692 0 Loop time of 3.67061 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 = -10.8405112099 -10.8406920646 -10.8406920646 Force two-norm initial, final = 0.0566273 9.48079e-07 Force max component initial, final = 0.0481987 6.46275e-07 Final line search alpha, max atom move = 1 6.46275e-07 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1843 | 3.1843 | 3.1843 | 0.0 | 86.75 Neigh | 0.0033121 | 0.0033121 | 0.0033121 | 0.0 | 0.09 Comm | 0.19237 | 0.19237 | 0.19237 | 0.0 | 5.24 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.03 Other | | 0.2892 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585721 -10.835603 -10.835603 7.0248389 -7.7889137 6.8538723 22.009558 -10.835603 0 585800 -10.835852 -10.835852 -0.50292139 0.33369126 -1.2313826 -0.61107284 -10.835852 0 585900 -10.835853 -10.835853 0.22250611 0.16776005 0.26399896 0.23575932 -10.835853 0 586000 -10.835853 -10.835853 -0.013961755 -0.097164765 0.058889596 -0.0036100953 -10.835853 0 586100 -10.835853 -10.835853 -0.047934479 -0.019583976 -0.028181312 -0.09603815 -10.835853 0 586200 -10.835853 -10.835853 0.0015089592 -0.0024086658 -0.0014049442 0.0083404876 -10.835853 0 586300 -10.835853 -10.835853 0.00028062022 0.00043484281 0.0004084816 -1.4637434e-06 -10.835853 0 586400 -10.835853 -10.835853 -0.00045592766 -0.00048824462 -0.00048055741 -0.00039898096 -10.835853 0 586427 -10.835853 -10.835853 -1.8961129e-08 -1.2619823e-05 1.3666085e-05 -1.1031458e-06 -10.835853 0 Loop time of 4.29194 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8356025029 -10.8358531834 -10.8358531834 Force two-norm initial, final = 0.0652297 8.40923e-08 Force max component initial, final = 0.057804 3.58964e-08 Final line search alpha, max atom move = 0.5 1.79482e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7253 | 3.7253 | 3.7253 | 0.0 | 86.80 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 0.63 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 3.83 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.51 Other | | 0.3536 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 586427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586427 -10.830699 -10.830699 7.1062628 -7.4429963 6.0564234 22.705361 -10.830699 0 586500 -10.830954 -10.830954 0.24249699 0.42318473 1.943536 -1.6392298 -10.830954 0 586600 -10.83096 -10.83096 -0.019340984 0.010435264 0.051112263 -0.11957048 -10.83096 0 586700 -10.83096 -10.83096 0.030489679 0.031266541 0.033606209 0.026596287 -10.83096 0 586800 -10.83096 -10.83096 0.0050859669 0.0038684461 0.003169861 0.0082195936 -10.83096 0 586897 -10.83096 -10.83096 -0.00011957044 5.027255e-05 -0.00016550835 -0.00024347551 -10.83096 0 Loop time of 2.88026 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 = -10.8306989821 -10.8309603774 -10.8309603774 Force two-norm initial, final = 0.0661115 8.76505e-07 Force max component initial, final = 0.0596472 6.39569e-07 Final line search alpha, max atom move = 1 6.39569e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4475 | 2.4475 | 2.4475 | 0.0 | 84.98 Neigh | 0.024856 | 0.024856 | 0.024856 | 0.0 | 0.86 Comm | 0.098666 | 0.098666 | 0.098666 | 0.0 | 3.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.041707 | 0.041707 | 0.041707 | 0.0 | 1.45 Other | | 0.2674 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586897 -10.826278 -10.826278 6.5909828 -6.4182026 5.0954271 21.095724 -10.826278 0 586900 -10.826298 -10.826298 4.5685868 2.5146345 -1.9931089 13.184235 -10.826298 0 587000 -10.8265 -10.8265 0.055000746 0.2076813 0.23653741 -0.27921647 -10.8265 0 587100 -10.826502 -10.826502 -0.12855058 -0.053740036 -0.11187256 -0.22003915 -10.826502 0 587200 -10.826502 -10.826502 0.004018394 0.013198752 -0.11294889 0.11180532 -10.826502 0 587300 -10.826502 -10.826502 0.033946333 0.017092142 -0.0051081737 0.08985503 -10.826502 0 587400 -10.826502 -10.826502 0.0012413122 0.0027020504 4.6635234e-05 0.00097525099 -10.826502 0 587500 -10.826502 -10.826502 0.00046752983 0.0017663719 0.0014993513 -0.0018631337 -10.826502 0 587600 -10.826502 -10.826502 0.00031654572 -8.6067807e-05 0.00045448286 0.00058122212 -10.826502 0 587628 -10.826502 -10.826502 -3.7122021e-07 0.00010491737 -9.648422e-05 -9.5468151e-06 -10.826502 0 Loop time of 4.45007 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8262780463 -10.826502474 -10.826502474 Force two-norm initial, final = 0.0607233 4.6651e-07 Force max component initial, final = 0.055434 2.75803e-07 Final line search alpha, max atom move = 0.5 1.37901e-07 Iterations, force evaluations = 731 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7272 | 3.7272 | 3.7272 | 0.0 | 83.76 Neigh | 0.086415 | 0.086415 | 0.086415 | 0.0 | 1.94 Comm | 0.22595 | 0.22595 | 0.22595 | 0.0 | 5.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.49 Other | | 0.3884 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 587628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587628 -10.822633 -10.822633 5.5582587 -5.2468141 4.0061419 17.915448 -10.822633 0 587700 -10.822783 -10.822783 -0.19874028 -0.36237291 -0.33850616 0.10465824 -10.822783 0 587800 -10.82279 -10.82279 -0.17889233 0.10609579 -0.13850209 -0.5042707 -10.82279 0 587900 -10.822792 -10.822792 -0.10521942 0.034360045 -0.029005452 -0.32101284 -10.822792 0 588000 -10.822796 -10.822796 0.033744326 0.10131528 0.036459937 -0.036542242 -10.822796 0 588100 -10.822796 -10.822796 -0.00099515536 0.0017915473 0.00348659 -0.0082636035 -10.822796 0 588200 -10.822796 -10.822796 -3.9138056e-06 -4.7718504e-06 -1.1304896e-05 4.33533e-06 -10.822796 0 588249 -10.822796 -10.822796 3.8653958e-07 1.6254312e-06 -1.7038837e-06 1.2380712e-06 -10.822796 0 Loop time of 3.75208 on 1 procs for 621 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 = -10.8226334737 -10.8227957696 -10.8227957696 Force two-norm initial, final = 0.0512433 9.84436e-09 Force max component initial, final = 0.0470896 4.47936e-09 Final line search alpha, max atom move = 1 4.47936e-09 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2749 | 3.2749 | 3.2749 | 0.0 | 87.28 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.63 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 3.64 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.58 Other | | 0.2952 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 588249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588249 -10.819912 -10.819912 4.2824381 -3.8030161 2.9052265 13.745104 -10.819912 0 588300 -10.820005 -10.820005 0.031253923 -0.08905548 -0.078328325 0.26114557 -10.820005 0 588400 -10.820008 -10.820008 0.16486309 0.10238051 0.14287518 0.24933358 -10.820008 0 588500 -10.820009 -10.820009 0.10020363 -0.098741004 0.20538998 0.19396192 -10.820009 0 588600 -10.820009 -10.820009 0.048847763 0.04611456 0.052119501 0.048309228 -10.820009 0 588700 -10.820009 -10.820009 0.014976219 0.043531776 0.040862765 -0.039465882 -10.820009 0 588800 -10.820009 -10.820009 0.014105942 0.02115132 -0.023247989 0.044414494 -10.820009 0 588900 -10.820009 -10.820009 0.012423439 -0.0028878774 0.034317245 0.0058409504 -10.820009 0 589000 -10.820009 -10.820009 -0.0043661656 -0.019183194 0.0016673502 0.0044173473 -10.820009 0 589100 -10.820009 -10.820009 0.0001528555 0.00027168526 -5.2164175e-06 0.00019209767 -10.820009 0 589200 -10.820009 -10.820009 -4.4578465e-05 -0.00024149212 0.00018783017 -8.0073449e-05 -10.820009 0 589254 -10.820009 -10.820009 5.5497662e-05 2.8992165e-05 9.9031059e-07 0.00013651051 -10.820009 0 Loop time of 6.08479 on 1 procs for 1005 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 = -10.8199121704 -10.8200093755 -10.8200093755 Force two-norm initial, final = 0.0390874 3.6913e-07 Force max component initial, final = 0.0361365 3.58883e-07 Final line search alpha, max atom move = 1 3.58883e-07 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1561 | 5.1561 | 5.1561 | 0.0 | 84.74 Neigh | 0.019609 | 0.019609 | 0.019609 | 0.0 | 0.32 Comm | 0.23138 | 0.23138 | 0.23138 | 0.0 | 3.80 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.03 Other | | 0.6754 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 589254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589254 -10.818154 -10.818154 2.6731191 -2.5819133 1.7861927 8.815078 -10.818154 0 589300 -10.818193 -10.818193 -0.012403278 0.27501289 -0.37910541 0.066882686 -10.818193 0 589400 -10.818196 -10.818196 -0.014660112 0.29218956 -0.06241721 -0.27375269 -10.818196 0 589500 -10.818197 -10.818197 -0.16317934 -0.20827204 -0.065220505 -0.21604547 -10.818197 0 589600 -10.818197 -10.818197 -0.021041451 -0.1300068 0.0032329915 0.063649458 -10.818197 0 589700 -10.818197 -10.818197 0.025874585 0.0037183941 -0.017622753 0.091528113 -10.818197 0 589800 -10.818197 -10.818197 0.031044459 0.046782695 0.031233249 0.015117433 -10.818197 0 589900 -10.818197 -10.818197 0.00074559751 -0.002797834 0.015556755 -0.010522128 -10.818197 0 590000 -10.818197 -10.818197 -0.0031035119 -0.0033088078 0.00082600269 -0.0068277307 -10.818197 0 590064 -10.818197 -10.818197 -8.6555791e-05 0.00073143995 -0.00041164848 -0.00057945884 -10.818197 0 Loop time of 4.87049 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 = -10.8181541451 -10.818197016 -10.818197016 Force two-norm initial, final = 0.0251747 2.90287e-06 Force max component initial, final = 0.0231794 1.92363e-06 Final line search alpha, max atom move = 1 1.92363e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0888 | 4.0888 | 4.0888 | 0.0 | 83.95 Neigh | 0.0032911 | 0.0032911 | 0.0032911 | 0.0 | 0.07 Comm | 0.21226 | 0.21226 | 0.21226 | 0.0 | 4.36 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.03 Other | | 0.5643 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 590064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590064 -10.817351 -10.817351 1.0458159 -1.4325002 0.78459462 3.7853533 -10.817351 0 590100 -10.817361 -10.817361 0.037211838 0.048408107 0.061959787 0.0012676202 -10.817361 0 590200 -10.817361 -10.817361 0.095671545 -0.0058006253 0.26545348 0.027361775 -10.817361 0 590300 -10.817361 -10.817361 0.0037137015 0.0066979873 0.0018426673 0.0026004499 -10.817361 0 590400 -10.817361 -10.817361 0.0018960662 0.00037689502 0.00040046181 0.0049108417 -10.817361 0 590500 -10.817361 -10.817361 -0.00031349297 -0.00036395409 -0.00016062727 -0.00041589756 -10.817361 0 590510 -10.817361 -10.817361 0.00023208837 0.00018825375 0.00044106369 6.6947658e-05 -10.817361 0 Loop time of 2.68803 on 1 procs for 446 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8173512629 -10.8173611878 -10.8173611878 Force two-norm initial, final = 0.0111541 1.33562e-06 Force max component initial, final = 0.00995482 1.15996e-06 Final line search alpha, max atom move = 1 1.15996e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4058 | 2.4058 | 2.4058 | 0.0 | 89.50 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 4.23 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.79 Other | | 0.146 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 590510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590510 -10.817512 -10.817512 -0.44695514 -0.21910805 -0.135396 -0.98636137 -10.817512 0 590600 -10.817513 -10.817513 0.018265313 -0.064764264 -0.007403794 0.126964 -10.817513 0 590700 -10.817513 -10.817513 -0.0048411208 -0.0051357835 -0.0019893319 -0.007398247 -10.817513 0 590800 -10.817513 -10.817513 -0.0057974236 0.001692466 -0.016482611 -0.0026021256 -10.817513 0 590900 -10.817513 -10.817513 0.0018031019 0.0054250327 0.0042954363 -0.0043111633 -10.817513 0 591000 -10.817513 -10.817513 3.0960516e-05 -0.00013461403 0.0017424336 -0.001514938 -10.817513 0 591100 -10.817513 -10.817513 0.00042786837 0.00059456153 0.00061741459 7.1629001e-05 -10.817513 0 591113 -10.817513 -10.817513 -0.00040164471 -5.8621647e-05 -0.001065658 -8.0654457e-05 -10.817513 0 Loop time of 3.61266 on 1 procs for 603 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 = -10.817511912 -10.8175130308 -10.8175130308 Force two-norm initial, final = 0.00279706 2.8361e-06 Force max component initial, final = 0.00259408 2.80258e-06 Final line search alpha, max atom move = 1 2.80258e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.105 | 3.105 | 3.105 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06192 | 0.06192 | 0.06192 | 0.0 | 1.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.017392 | 0.017392 | 0.017392 | 0.0 | 0.48 Other | | 0.4281 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 591113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591113 -10.818636 -10.818636 -1.8164956 1.0588617 -1.0160674 -5.492281 -10.818636 0 591200 -10.818651 -10.818651 -0.071417092 -0.062151875 0.11426336 -0.26636276 -10.818651 0 591300 -10.818651 -10.818651 -0.049137336 -0.033751179 -0.073049685 -0.040611144 -10.818651 0 591400 -10.818651 -10.818651 -0.0052942291 -0.037016868 0.008242716 0.012891464 -10.818651 0 591500 -10.818651 -10.818651 -0.018380606 -0.0047558244 -0.014264655 -0.036121338 -10.818651 0 591600 -10.818651 -10.818651 0.0030811068 0.0035569211 0.0039683639 0.0017180355 -10.818651 0 591605 -10.818651 -10.818651 -0.00085955939 -0.00077959639 -0.00057789587 -0.0012211859 -10.818651 0 Loop time of 2.96785 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.818636294 -10.8186512923 -10.8186512923 Force two-norm initial, final = 0.0152416 4.57973e-06 Force max component initial, final = 0.0144442 3.21163e-06 Final line search alpha, max atom move = 1 3.21163e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5719 | 2.5719 | 2.5719 | 0.0 | 86.66 Neigh | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 0.07 Comm | 0.091118 | 0.091118 | 0.091118 | 0.0 | 3.07 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.03 Other | | 0.3015 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 591605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591605 -10.820709 -10.820709 -3.0526053 2.4298416 -1.9093584 -9.6782991 -10.820709 0 591700 -10.820757 -10.820757 -0.063622591 -0.46125575 0.05646618 0.2139218 -10.820757 0 591800 -10.820757 -10.820757 -0.095669957 -0.10364907 -0.21913428 0.035773475 -10.820757 0 591900 -10.820758 -10.820758 -0.049383391 -0.033630782 -0.058227201 -0.05629219 -10.820758 0 592000 -10.820758 -10.820758 0.028114651 -0.002176727 0.027081559 0.059439121 -10.820758 0 592100 -10.820758 -10.820758 0.017161916 0.010980337 0.014971448 0.025533964 -10.820758 0 592200 -10.820758 -10.820758 0.0092757569 0.0072200662 0.026485615 -0.0058784107 -10.820758 0 592300 -10.820758 -10.820758 0.0096242827 0.029100393 -0.019116875 0.01888933 -10.820758 0 592400 -10.820758 -10.820758 -0.00032484322 -2.4259575e-05 0.00011296525 -0.0010632353 -10.820758 0 592500 -10.820758 -10.820758 0.0021024046 0.0025611874 0.0021939806 0.0015520459 -10.820758 0 592600 -10.820758 -10.820758 -2.4706478e-05 -0.00023327379 -0.00014015309 0.00029930745 -10.820758 0 592629 -10.820758 -10.820758 4.8828698e-05 7.3428456e-05 6.5396335e-05 7.6613028e-06 -10.820758 0 Loop time of 6.12766 on 1 procs for 1024 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 = -10.8207089991 -10.8207578449 -10.8207578449 Force two-norm initial, final = 0.0272632 2.82602e-07 Force max component initial, final = 0.0254511 1.93062e-07 Final line search alpha, max atom move = 1 1.93062e-07 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.188 | 5.188 | 5.188 | 0.0 | 84.67 Neigh | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.40 Comm | 0.17082 | 0.17082 | 0.17082 | 0.0 | 2.79 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.03 Other | | 0.7418 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 592629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592629 -10.823705 -10.823705 -4.173756 3.8468476 -2.8765102 -13.491605 -10.823705 0 592700 -10.823802 -10.823802 0.028861921 -0.14680965 0.1217172 0.11167821 -10.823802 0 592800 -10.823803 -10.823803 0.0083196361 0.0093439337 0.020869988 -0.0052550131 -10.823803 0 592900 -10.823803 -10.823803 0.0018482152 0.013420648 -0.0010414263 -0.0068345758 -10.823803 0 593000 -10.823803 -10.823803 0.0012030522 0.0031799723 0.00031584479 0.00011333964 -10.823803 0 593053 -10.823803 -10.823803 -3.142912e-06 1.8333013e-06 5.6610679e-05 -6.7872716e-05 -10.823803 0 Loop time of 2.51349 on 1 procs for 424 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 = -10.8237050923 -10.8238033873 -10.8238033873 Force two-norm initial, final = 0.0384418 4.46948e-07 Force max component initial, final = 0.0354743 1.78467e-07 Final line search alpha, max atom move = 0.5 8.92335e-08 Iterations, force evaluations = 424 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1631 | 2.1631 | 2.1631 | 0.0 | 86.06 Neigh | 0.025093 | 0.025093 | 0.025093 | 0.0 | 1.00 Comm | 0.076105 | 0.076105 | 0.076105 | 0.0 | 3.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.03 Other | | 0.2482 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 593053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593053 -10.827544 -10.827544 -5.1600686 5.1532576 -3.816207 -16.817256 -10.827544 0 593100 -10.827696 -10.827696 0.21117361 0.10350954 0.39043604 0.13957524 -10.827696 0 593200 -10.8277 -10.8277 0.0095441533 0.026679124 -0.026063273 0.028016609 -10.8277 0 593300 -10.8277 -10.8277 0.010275669 7.8863848e-05 0.018334851 0.012413293 -10.8277 0 593400 -10.8277 -10.8277 0.0019377441 0.00052106446 -0.0030221871 0.008314355 -10.8277 0 593500 -10.8277 -10.8277 -5.0210095e-05 -4.4231165e-05 -5.0858999e-05 -5.5540122e-05 -10.8277 0 593509 -10.8277 -10.8277 5.3418967e-05 -4.2510741e-05 1.9662116e-05 0.00018310552 -10.8277 0 Loop time of 2.75116 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 = -10.8275438363 -10.8277000843 -10.8277000843 Force two-norm initial, final = 0.0483092 5.08812e-07 Force max component initial, final = 0.0442106 4.81384e-07 Final line search alpha, max atom move = 1 4.81384e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2385 | 2.2385 | 2.2385 | 0.0 | 81.37 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.83 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 5.34 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.01717 | 0.01717 | 0.01717 | 0.0 | 0.62 Other | | 0.3258 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593509 -10.832054 -10.832054 -6.0287132 6.0401903 -4.7078969 -19.418433 -10.832054 0 593600 -10.832256 -10.832256 -0.27998943 0.0038175659 0.12432153 -0.96810739 -10.832256 0 593700 -10.832263 -10.832263 0.20426831 -0.12049505 0.09467105 0.63862894 -10.832263 0 593800 -10.832265 -10.832265 0.030091817 0.017217648 -0.071974632 0.14503243 -10.832265 0 593900 -10.832266 -10.832266 -0.010942717 0.12956223 -0.08942519 -0.07296519 -10.832266 0 594000 -10.832266 -10.832266 -0.00045121922 -0.0010680937 -0.0037520644 0.0034665004 -10.832266 0 594100 -10.832266 -10.832266 0.00154729 0.0023858782 0.0017108112 0.00054518058 -10.832266 0 594200 -10.832266 -10.832266 0.0012399242 -0.0034043824 0.021143816 -0.014019661 -10.832266 0 594300 -10.832266 -10.832266 0.0025634029 -0.00076529233 0.0050146527 0.0034408484 -10.832266 0 594366 -10.832266 -10.832266 1.0664345e-05 0.00015824858 -0.00015208247 2.5826922e-05 -10.832266 0 Loop time of 5.23393 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 = -10.8320544373 -10.8322656411 -10.8322656411 Force two-norm initial, final = 0.0560175 5.97774e-07 Force max component initial, final = 0.0510374 4.15763e-07 Final line search alpha, max atom move = 1 4.15763e-07 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6546 | 4.6546 | 4.6546 | 0.0 | 88.93 Neigh | 0.078005 | 0.078005 | 0.078005 | 0.0 | 1.49 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 2.56 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.40 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.42 Other | | 0.3248 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 39 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 : 594366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594366 -10.836945 -10.836945 -6.4171823 6.8391557 -5.472749 -20.617954 -10.836945 0 594400 -10.837172 -10.837172 -2.3074779 -4.2102195 -1.2559871 -1.4562272 -10.837172 0 594500 -10.837185 -10.837185 0.15004448 0.38908381 -0.10423788 0.1652875 -10.837185 0 594600 -10.837186 -10.837186 0.043473379 0.049099992 -0.075864693 0.15718484 -10.837186 0 594700 -10.837186 -10.837186 0.040293504 0.070399518 -0.11104021 0.1615212 -10.837186 0 594800 -10.837187 -10.837187 0.0010119825 -0.0070860519 -0.023312625 0.033434624 -10.837187 0 594900 -10.837187 -10.837187 0.0088549245 0.010500273 0.0091461783 0.0069183227 -10.837187 0 595000 -10.837187 -10.837187 -0.00056670282 0.00048960218 0.0048739194 -0.00706363 -10.837187 0 595100 -10.837187 -10.837187 -0.00010017408 -6.8858489e-05 -0.00035466025 0.00012299649 -10.837187 0 595189 -10.837187 -10.837187 0.00090289373 0.0013860822 0.00026679536 0.0010558036 -10.837187 0 Loop time of 4.95177 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 = -10.8369454175 -10.8371868629 -10.8371868629 Force two-norm initial, final = 0.0600941 4.65061e-06 Force max component initial, final = 0.0541763 3.64053e-06 Final line search alpha, max atom move = 1 3.64053e-06 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2247 | 4.2247 | 4.2247 | 0.0 | 85.32 Neigh | 0.068645 | 0.068645 | 0.068645 | 0.0 | 1.39 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 2.82 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.03 Other | | 0.5168 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 595189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595189 -10.841751 -10.841751 -6.3957826 6.9762429 -6.1904522 -19.973138 -10.841751 0 595200 -10.841939 -10.841939 1.2004333 2.7667178 4.4964855 -3.6619035 -10.841939 0 595300 -10.841979 -10.841979 -0.28877708 -0.60207769 -0.038970443 -0.22528311 -10.841979 0 595400 -10.841981 -10.841981 -0.019747093 -0.13253403 0.1026204 -0.029327643 -10.841981 0 595500 -10.841981 -10.841981 0.065891143 0.059862607 0.081659297 0.056151526 -10.841981 0 595600 -10.841981 -10.841981 -0.00061290522 -0.0049620307 -0.0036989957 0.0068223108 -10.841981 0 595700 -10.841981 -10.841981 0.005355522 0.0059691789 0.0080715105 0.0020258767 -10.841981 0 595798 -10.841981 -10.841981 0.00047423091 0.00017836754 0.00051886536 0.00072545982 -10.841981 0 Loop time of 3.70134 on 1 procs for 609 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 = -10.8417513329 -10.8419807643 -10.8419807643 Force two-norm initial, final = 0.0591007 2.48045e-06 Force max component initial, final = 0.0524681 1.90587e-06 Final line search alpha, max atom move = 1 1.90587e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1313 | 3.1313 | 3.1313 | 0.0 | 84.60 Neigh | 0.089122 | 0.089122 | 0.089122 | 0.0 | 2.41 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 3.80 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.58 Other | | 0.3186 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 595798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595798 -10.845818 -10.845818 -5.5488871 6.8519666 -6.6287576 -16.86987 -10.845818 0 595800 -10.845829 -10.845829 -1.6850136 -2.466122 -2.2024795 -0.38643925 -10.845829 0 595900 -10.845982 -10.845982 0.18877569 -0.03865031 0.0019707554 0.60300662 -10.845982 0 596000 -10.845983 -10.845983 -0.0059101579 -0.030806022 -0.0081172052 0.021192753 -10.845983 0 596100 -10.845983 -10.845983 0.0088282525 0.016594562 -0.0033797996 0.013269995 -10.845983 0 596200 -10.845983 -10.845983 6.5119025e-05 -2.4641038e-05 6.9978022e-05 0.00015002009 -10.845983 0 596300 -10.845983 -10.845983 1.6820749e-05 -1.6223859e-06 3.5498274e-05 1.6586361e-05 -10.845983 0 596400 -10.845983 -10.845983 1.0449418e-07 1.2184075e-07 2.2937205e-07 -3.7730241e-08 -10.845983 0 596500 -10.845983 -10.845983 1.1612117e-08 8.1378846e-09 1.0123362e-08 1.6575104e-08 -10.845983 0 596553 -10.845983 -10.845983 4.0001235e-08 5.2793703e-08 3.2396411e-08 3.4813591e-08 -10.845983 0 Loop time of 4.49859 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8458180798 -10.845982605 -10.845982605 Force two-norm initial, final = 0.0518645 1.86673e-10 Force max component initial, final = 0.0443048 1.38592e-10 Final line search alpha, max atom move = 1 1.38592e-10 Iterations, force evaluations = 755 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6779 | 3.6779 | 3.6779 | 0.0 | 81.76 Neigh | 0.047173 | 0.047173 | 0.047173 | 0.0 | 1.05 Comm | 0.24704 | 0.24704 | 0.24704 | 0.0 | 5.49 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.48 Other | | 0.5045 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 596553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596553 -10.848347 -10.848347 -3.48855 6.6352824 -6.535398 -10.565535 -10.848347 0 596600 -10.848412 -10.848412 0.26570743 0.32341549 -0.66523963 1.1389464 -10.848412 0 596700 -10.848414 -10.848414 0.0010627843 -0.036100975 -0.0093346697 0.048623997 -10.848414 0 596800 -10.848414 -10.848414 0.0023155256 0.0073332737 0.0060167828 -0.0064034798 -10.848414 0 596900 -10.848414 -10.848414 -7.286338e-05 0.0041171282 -0.0043470383 1.1320008e-05 -10.848414 0 596928 -10.848414 -10.848414 1.3420377e-05 -7.0332669e-05 -7.2958503e-05 0.0001835523 -10.848414 0 Loop time of 2.26087 on 1 procs for 375 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8483467347 -10.8484140431 -10.8484140431 Force two-norm initial, final = 0.0375195 8.38957e-07 Force max component initial, final = 0.0277421 4.81978e-07 Final line search alpha, max atom move = 0.5 2.40989e-07 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9515 | 1.9515 | 1.9515 | 0.0 | 86.31 Neigh | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.09 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 4.73 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.03 Other | | 0.1994 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 596928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596928 -10.848558 -10.848558 -0.33974497 5.8837347 -5.854879 -1.0480906 -10.848558 0 597000 -10.848565 -10.848565 0.10253528 0.20992154 0.071620881 0.026063415 -10.848565 0 597100 -10.848566 -10.848566 -0.00051360176 -0.0005264233 -0.0006099132 -0.00040446879 -10.848566 0 597200 -10.848566 -10.848566 3.9464596e-06 6.3999254e-05 -3.2465174e-06 -4.8913358e-05 -10.848566 0 597283 -10.848566 -10.848566 3.634871e-09 1.1134129e-08 -2.6707882e-08 2.6478366e-08 -10.848566 0 Loop time of 2.09824 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8485577821 -10.8485656806 -10.8485656806 Force two-norm initial, final = 0.0220472 9.35755e-09 Force max component initial, final = 0.015447 1.96945e-09 Final line search alpha, max atom move = 0.5 9.84724e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7887 | 1.7887 | 1.7887 | 0.0 | 85.25 Neigh | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.05 Comm | 0.053317 | 0.053317 | 0.053317 | 0.0 | 2.54 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.03 Other | | 0.2544 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 597283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597283 -10.84601 -10.84601 3.457066 4.5046069 -4.6730693 10.53966 -10.84601 0 597300 -10.846069 -10.846069 -0.26441573 0.58920641 -0.45944501 -0.9230086 -10.846069 0 597400 -10.846076 -10.846076 -0.23136003 -0.045275896 -0.42822025 -0.22058394 -10.846076 0 597500 -10.846077 -10.846077 0.0031924582 -0.066088547 0.078579799 -0.002913877 -10.846077 0 597600 -10.846077 -10.846077 -0.002961666 0.010819841 -0.064423026 0.044718187 -10.846077 0 597700 -10.846077 -10.846077 0.03394661 0.034717181 0.041641263 0.025481387 -10.846077 0 597800 -10.846077 -10.846077 -0.0021636893 -0.002019878 -0.0017610157 -0.0027101741 -10.846077 0 597900 -10.846077 -10.846077 0.00010877577 6.5751954e-06 -0.00013155965 0.00045131176 -10.846077 0 597996 -10.846077 -10.846077 -2.1161708e-08 -1.0470989e-05 -1.4781831e-05 2.5189335e-05 -10.846077 0 Loop time of 4.247 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8460101538 -10.8460769245 -10.8460769245 Force two-norm initial, final = 0.0331903 1.02562e-07 Force max component initial, final = 0.0276703 6.61279e-08 Final line search alpha, max atom move = 0.5 3.30639e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6206 | 3.6206 | 3.6206 | 0.0 | 85.25 Neigh | 0.061354 | 0.061354 | 0.061354 | 0.0 | 1.44 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 2.91 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.062593 | 0.062593 | 0.062593 | 0.0 | 1.47 Other | | 0.3788 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 597996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597996 -10.840866 -10.840866 7.1993503 2.6487127 -3.214476 22.163814 -10.840866 0 598000 -10.840923 -10.840923 -17.13864 -30.575721 -27.097234 6.2570346 -10.840923 0 598100 -10.841121 -10.841121 -0.14238887 -0.16152455 0.047431858 -0.31307391 -10.841121 0 598200 -10.841122 -10.841122 -0.020739535 0.037767391 -0.060453232 -0.039532764 -10.841122 0 598300 -10.841122 -10.841122 0.019290366 0.082387304 -0.03347142 0.0089552132 -10.841122 0 598400 -10.841122 -10.841122 0.011683292 0.013725617 -0.00087475725 0.022199016 -10.841122 0 598500 -10.841122 -10.841122 1.1089757e-05 5.6705326e-06 -8.1886521e-06 3.5787391e-05 -10.841122 0 598600 -10.841122 -10.841122 -3.1058032e-07 -8.9196121e-07 -3.6622254e-06 3.6224457e-06 -10.841122 0 598651 -10.841122 -10.841122 1.603552e-07 1.5825388e-07 1.8889496e-07 1.3391678e-07 -10.841122 0 Loop time of 3.95901 on 1 procs for 655 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 = -10.8408658483 -10.8411219524 -10.8411219524 Force two-norm initial, final = 0.0607165 1.00767e-09 Force max component initial, final = 0.0581947 4.96124e-10 Final line search alpha, max atom move = 1 4.96124e-10 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4244 | 3.4244 | 3.4244 | 0.0 | 86.50 Neigh | 0.047161 | 0.047161 | 0.047161 | 0.0 | 1.19 Comm | 0.04446 | 0.04446 | 0.04446 | 0.0 | 1.12 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.03 Other | | 0.4415 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 598651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598651 -10.833838 -10.833838 10.158448 0.63357063 -1.7766647 31.618439 -10.833838 0 598700 -10.834318 -10.834318 0.13944136 0.15204944 0.34655992 -0.080285271 -10.834318 0 598800 -10.834328 -10.834328 0.36826937 0.58048296 0.27247435 0.25185081 -10.834328 0 598900 -10.83433 -10.83433 -0.16326742 -0.15717173 -0.05231559 -0.28031495 -10.83433 0 599000 -10.834331 -10.834331 0.088646691 0.33876374 -0.047524885 -0.025298785 -10.834331 0 599100 -10.834332 -10.834332 0.0029294469 0.0034745799 0.0089290245 -0.0036152638 -10.834332 0 599200 -10.834332 -10.834332 0.0022214351 0.0024826846 0.0038981708 0.00028344988 -10.834332 0 599300 -10.834332 -10.834332 5.9542858e-06 2.5007212e-06 1.1965861e-05 3.3962752e-06 -10.834332 0 599309 -10.834332 -10.834332 -1.701687e-05 8.9009369e-06 -9.831686e-06 -5.0119861e-05 -10.834332 0 Loop time of 3.99092 on 1 procs for 658 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8338379861 -10.834332053 -10.834332053 Force two-norm initial, final = 0.0852865 1.36795e-07 Force max component initial, final = 0.0830401 1.31617e-07 Final line search alpha, max atom move = 1 1.31617e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3445 | 3.3445 | 3.3445 | 0.0 | 83.80 Neigh | 0.052492 | 0.052492 | 0.052492 | 0.0 | 1.32 Comm | 0.17506 | 0.17506 | 0.17506 | 0.0 | 4.39 Output | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.41 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.03 Other | | 0.4012 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 599309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599309 -10.825855 -10.825855 11.981149 -1.1616299 -0.6323468 37.737423 -10.825855 0 599400 -10.826527 -10.826527 0.26361126 0.40259748 0.35372894 0.034507372 -10.826527 0 599500 -10.826533 -10.826533 0.27216275 0.35789014 0.030820743 0.42777735 -10.826533 0 599600 -10.826533 -10.826533 0.00044258458 -0.015047461 0.046554275 -0.03017906 -10.826533 0 599700 -10.826533 -10.826533 0.0023779343 0.0031469534 0.0012514025 0.0027354469 -10.826533 0 599800 -10.826533 -10.826533 -4.2470787e-06 -5.8808457e-06 -4.3074559e-06 -2.5529347e-06 -10.826533 0 599900 -10.826533 -10.826533 1.147859e-07 9.601786e-07 1.7578546e-07 -7.9160637e-07 -10.826533 0 600000 -10.826533 -10.826533 3.1927497e-08 6.6372608e-10 -1.3725566e-07 2.3237443e-07 -10.826533 0 600100 -10.826533 -10.826533 4.6201478e-08 1.6059741e-08 2.2954961e-08 9.9589733e-08 -10.826533 0 600200 -10.826533 -10.826533 2.1567822e-08 1.9020536e-08 1.6490193e-08 2.9192737e-08 -10.826533 0 600268 -10.826533 -10.826533 -9.4873396e-10 6.1528317e-10 3.496797e-10 -3.8111648e-09 -10.826533 0 Loop time of 5.80498 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 = -10.8258548169 -10.8265332286 -10.8265332286 Force two-norm initial, final = 0.10163 1.08075e-11 Force max component initial, final = 0.0991465 1.0012e-11 Final line search alpha, max atom move = 1 1.0012e-11 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0504 | 5.0504 | 5.0504 | 0.0 | 87.00 Neigh | 0.071045 | 0.071045 | 0.071045 | 0.0 | 1.22 Comm | 0.21048 | 0.21048 | 0.21048 | 0.0 | 3.63 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.03 Other | | 0.4709 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 600268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600268 -10.817739 -10.817739 12.704792 -2.4488343 0.11411954 40.44909 -10.817739 0 600300 -10.818456 -10.818456 0.57482668 0.12207009 0.78045962 0.82195032 -10.818456 0 600400 -10.818496 -10.818496 -0.55097455 0.15452931 -0.94015499 -0.86729798 -10.818496 0 600500 -10.818496 -10.818496 0.11855385 0.14948887 0.041919721 0.16425297 -10.818496 0 600600 -10.818496 -10.818496 -0.10230153 -0.082151704 -0.057441236 -0.16731165 -10.818496 0 600700 -10.818496 -10.818496 2.7609354e-05 -0.012354021 -0.0052338591 0.017670708 -10.818496 0 600800 -10.818496 -10.818496 -0.0011628516 0.0010585386 -0.0071776244 0.0026305309 -10.818496 0 600900 -10.818496 -10.818496 -7.08332e-05 -0.00015177987 -6.8390883e-05 7.6711506e-06 -10.818496 0 600973 -10.818496 -10.818496 -1.5444364e-06 -1.8965039e-05 5.2767354e-06 9.0549943e-06 -10.818496 0 Loop time of 4.27288 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8177386377 -10.8184962642 -10.8184962642 Force two-norm initial, final = 0.108998 9.10512e-08 Force max component initial, final = 0.106318 4.98803e-08 Final line search alpha, max atom move = 0.5 2.49402e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5654 | 3.5654 | 3.5654 | 0.0 | 83.44 Neigh | 0.053592 | 0.053592 | 0.053592 | 0.0 | 1.25 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 3.85 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.4876 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 600973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600973 -10.810077 -10.810077 12.568353 -3.0457074 0.59430231 40.156466 -10.810077 0 601000 -10.810743 -10.810743 -0.75919238 -0.74127826 -0.83358864 -0.70271025 -10.810743 0 601100 -10.810806 -10.810806 -0.83395566 -0.42402531 -0.2209215 -1.8569202 -10.810806 0 601200 -10.810809 -10.810809 -0.22976511 -0.46742704 -0.29768167 0.075813379 -10.810809 0 601300 -10.81081 -10.81081 -0.06251135 -0.09912762 0.019666278 -0.10807271 -10.81081 0 601400 -10.810811 -10.810811 -0.09898503 -0.027494074 -0.09917023 -0.17029079 -10.810811 0 601500 -10.810811 -10.810811 -0.0013511279 -0.0069043015 -0.0054934177 0.0083443355 -10.810811 0 601600 -10.810811 -10.810811 0.0062162638 0.0051236007 0.0082753335 0.0052498571 -10.810811 0 601635 -10.810811 -10.810811 -7.3672149e-05 -0.0003263744 -0.00012593476 0.00023129271 -10.810811 0 Loop time of 4.00372 on 1 procs for 662 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 = -10.8100769789 -10.8108108073 -10.8108108073 Force two-norm initial, final = 0.108276 1.13778e-06 Force max component initial, final = 0.105601 8.58832e-07 Final line search alpha, max atom move = 1 8.58832e-07 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1701 | 3.1701 | 3.1701 | 0.0 | 79.18 Neigh | 0.067719 | 0.067719 | 0.067719 | 0.0 | 1.69 Comm | 0.22806 | 0.22806 | 0.22806 | 0.0 | 5.70 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.03 Other | | 0.5362 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 601635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601635 -10.808662 -10.808662 3.1987263 0.63606125 -1.4736677 10.433785 -10.808662 0 601700 -10.808717 -10.808717 -0.0016760082 0.011582649 2.9397655e-05 -0.016640071 -10.808717 0 601800 -10.808717 -10.808717 0.014068297 0.027288739 0.010517896 0.0043982564 -10.808717 0 601881 -10.808717 -10.808717 2.6433083e-05 5.1851758e-06 0.00025636263 -0.00018224855 -10.808717 0 Loop time of 1.50379 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8086623305 -10.8087170663 -10.8087170663 Force two-norm initial, final = 0.0283956 1.86421e-06 Force max component initial, final = 0.0274524 6.74628e-07 Final line search alpha, max atom move = 1 6.74628e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 84.12 Neigh | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.54 Comm | 0.049831 | 0.049831 | 0.049831 | 0.0 | 3.31 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.03 Other | | 0.1652 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601881 -10.801062 -10.801062 11.777006 -3.1456121 0.40860847 38.068021 -10.801062 0 601900 -10.801636 -10.801636 -1.8613014 -1.3845761 -4.051659 -0.14766889 -10.801636 0 602000 -10.801715 -10.801715 -0.022665851 -0.018479796 -0.0079681458 -0.041549609 -10.801715 0 602100 -10.801715 -10.801715 -0.02247232 -0.022111745 -0.022908621 -0.022396593 -10.801715 0 602200 -10.801715 -10.801715 0.011096547 0.022714434 0.021635925 -0.011060717 -10.801715 0 602300 -10.801715 -10.801715 0.00037534032 0.0011145886 0.001117719 -0.0011062866 -10.801715 0 602400 -10.801715 -10.801715 -0.0022279086 -0.0036951956 0.00032635818 -0.0033148884 -10.801715 0 602414 -10.801715 -10.801715 -0.0003654853 -0.0013898815 0.00013859574 0.00015482991 -10.801715 0 Loop time of 3.27889 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8010615812 -10.8017153226 -10.8017153226 Force two-norm initial, final = 0.102666 3.80573e-06 Force max component initial, final = 0.100176 3.65969e-06 Final line search alpha, max atom move = 1 3.65969e-06 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8081 | 2.8081 | 2.8081 | 0.0 | 85.64 Neigh | 0.049572 | 0.049572 | 0.049572 | 0.0 | 1.51 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 3.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.03 Other | | 0.3022 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 602414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602414 -10.795188 -10.795188 10.146278 -3.4200767 0.4673 33.391611 -10.795188 0 602500 -10.795688 -10.795688 0.16817014 -0.22980157 0.81494169 -0.080629696 -10.795688 0 602600 -10.795694 -10.795694 0.17850636 0.581478 0.050104346 -0.096063271 -10.795694 0 602700 -10.795694 -10.795694 0.035309997 -0.051543058 -0.032268898 0.18974195 -10.795694 0 602800 -10.795694 -10.795694 -0.028008141 0.04041315 0.0034715997 -0.12790917 -10.795694 0 602900 -10.795695 -10.795695 -0.011940039 -0.018079275 -0.0089395417 -0.0088013009 -10.795695 0 603000 -10.795695 -10.795695 -0.00018381513 -0.00047682101 -0.00023776886 0.00016314447 -10.795695 0 603059 -10.795695 -10.795695 0.0002240581 -0.00015871729 0.00041291173 0.00041797987 -10.795695 0 Loop time of 3.95537 on 1 procs for 645 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 = -10.7951880125 -10.7956945022 -10.7956945022 Force two-norm initial, final = 0.090213 1.83859e-06 Force max component initial, final = 0.0879151 1.10046e-06 Final line search alpha, max atom move = 1 1.10046e-06 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3751 | 3.3751 | 3.3751 | 0.0 | 85.33 Neigh | 0.09759 | 0.09759 | 0.09759 | 0.0 | 2.47 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 2.57 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.03 Other | | 0.3795 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603059 -10.790341 -10.790341 8.3269785 -3.3792279 0.38825226 27.971911 -10.790341 0 603100 -10.790679 -10.790679 0.33803702 0.4867718 0.35347142 0.17386785 -10.790679 0 603200 -10.790701 -10.790701 0.020402233 -0.11501832 0.054328373 0.12189664 -10.790701 0 603300 -10.790702 -10.790702 -0.011199801 -0.064626421 -0.013309737 0.044336754 -10.790702 0 603400 -10.790702 -10.790702 -0.0004663963 0.0011091565 0.00098225448 -0.0034905999 -10.790702 0 603434 -10.790702 -10.790702 8.5506605e-07 1.8257814e-06 6.6062846e-07 7.87883e-08 -10.790702 0 Loop time of 2.31197 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7903410719 -10.7907017397 -10.7907017397 Force two-norm initial, final = 0.0757346 7.05264e-08 Force max component initial, final = 0.0736802 1.61568e-08 Final line search alpha, max atom move = 0.5 8.07842e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9555 | 1.9555 | 1.9555 | 0.0 | 84.58 Neigh | 0.052399 | 0.052399 | 0.052399 | 0.0 | 2.27 Comm | 0.07129 | 0.07129 | 0.07129 | 0.0 | 3.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.03 Other | | 0.2319 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 603434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603434 -10.786467 -10.786467 6.5021315 -3.0293466 0.264333 22.271408 -10.786467 0 603500 -10.786697 -10.786697 -0.35551205 -0.66657342 -0.62832618 0.22836344 -10.786697 0 603600 -10.786702 -10.786702 -0.10117132 -0.25186606 -0.1209295 0.0692816 -10.786702 0 603700 -10.786702 -10.786702 -0.027252173 -0.083057291 0.020996621 -0.019695848 -10.786702 0 603800 -10.786702 -10.786702 4.976098e-05 0.0034570793 0.0033499722 -0.0066577686 -10.786702 0 603900 -10.786702 -10.786702 -3.9804141e-05 0.00052918769 -0.00066903563 2.0435514e-05 -10.786702 0 604000 -10.786702 -10.786702 -9.0243735e-05 -0.00041554375 0.00011048066 3.4331889e-05 -10.786702 0 604100 -10.786702 -10.786702 -0.00010325673 -5.0759436e-05 -3.0168685e-05 -0.00022884207 -10.786702 0 604140 -10.786702 -10.786702 -6.7633135e-09 -2.5120895e-08 -1.6953186e-09 6.5262732e-09 -10.786702 0 Loop time of 4.26688 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7864670215 -10.7867019188 -10.7867019188 Force two-norm initial, final = 0.0604435 1.24026e-08 Force max component initial, final = 0.0586879 2.83314e-09 Final line search alpha, max atom move = 0.5 1.41657e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5804 | 3.5804 | 3.5804 | 0.0 | 83.91 Neigh | 0.068687 | 0.068687 | 0.068687 | 0.0 | 1.61 Comm | 0.082743 | 0.082743 | 0.082743 | 0.0 | 1.94 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.03 Other | | 0.5334 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 604140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604140 -10.783509 -10.783509 4.8663452 -2.3635281 0.14349823 16.819066 -10.783509 0 604200 -10.78363 -10.78363 0.13879542 0.23629147 0.4080599 -0.22796511 -10.78363 0 604300 -10.783643 -10.783643 -0.63308784 -0.66366302 -0.77427885 -0.46132165 -10.783643 0 604400 -10.783647 -10.783647 -0.045070743 0.04445577 -0.084123793 -0.095544205 -10.783647 0 604500 -10.783647 -10.783647 -0.013339986 -0.016659219 -0.01187435 -0.011486389 -10.783647 0 604600 -10.783647 -10.783647 -0.023606124 -0.011515742 -0.048993742 -0.010308888 -10.783647 0 604700 -10.783647 -10.783647 -0.0031974313 -0.0014402547 -0.0061677757 -0.0019842636 -10.783647 0 604800 -10.783647 -10.783647 -0.0047800155 -0.01867893 0.0033702965 0.000968587 -10.783647 0 604900 -10.783647 -10.783647 2.9084853e-05 0.00010936985 3.7496081e-05 -5.9611369e-05 -10.783647 0 604960 -10.783647 -10.783647 0.00062284822 0.00046021967 0.00079556595 0.00061275903 -10.783647 0 Loop time of 4.92846 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7835086187 -10.7836470797 -10.7836470797 Force two-norm initial, final = 0.0456989 2.9166e-06 Force max component initial, final = 0.0443345 2.09755e-06 Final line search alpha, max atom move = 1 2.09755e-06 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1614 | 4.1614 | 4.1614 | 0.0 | 84.44 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 0.40 Comm | 0.16369 | 0.16369 | 0.16369 | 0.0 | 3.32 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.017908 | 0.017908 | 0.017908 | 0.0 | 0.36 Other | | 0.5656 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 604960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604960 -10.781428 -10.781428 3.4074479 -1.478139 0.091615923 11.608867 -10.781428 0 605000 -10.781491 -10.781491 -0.52195651 0.053576624 -0.48612159 -1.1333246 -10.781491 0 605100 -10.781495 -10.781495 -0.29010917 -0.73725347 -0.17802387 0.044949811 -10.781495 0 605200 -10.781497 -10.781497 0.11822371 0.14873772 -0.0069093722 0.2128428 -10.781497 0 605300 -10.781497 -10.781497 0.024487961 0.11515671 0.017480746 -0.059173575 -10.781497 0 605400 -10.781497 -10.781497 0.0089320676 0.015484575 -0.011609809 0.022921436 -10.781497 0 605500 -10.781497 -10.781497 5.4933874e-05 9.8840073e-05 -5.0954826e-05 0.00011691637 -10.781497 0 605600 -10.781497 -10.781497 7.6791389e-05 2.2269427e-05 3.6842416e-05 0.00017126232 -10.781497 0 605700 -10.781497 -10.781497 -8.0624228e-08 -1.862558e-07 -1.0143307e-08 -4.5473574e-08 -10.781497 0 605709 -10.781497 -10.781497 -1.6037539e-08 1.4466557e-08 4.8616026e-09 -6.7440776e-08 -10.781497 0 Loop time of 4.45901 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7814280432 -10.7814969261 -10.7814969261 Force two-norm initial, final = 0.0315175 3.82516e-10 Force max component initial, final = 0.0306082 1.77817e-10 Final line search alpha, max atom move = 0.5 8.89084e-11 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8744 | 3.8744 | 3.8744 | 0.0 | 86.89 Neigh | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.53 Comm | 0.18148 | 0.18148 | 0.18148 | 0.0 | 4.07 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.03 Other | | 0.3778 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 605709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605709 -10.780205 -10.780205 2.0820618 -0.53112822 0.12473796 6.6525757 -10.780205 0 605800 -10.780229 -10.780229 -0.023620974 0.039124654 -0.14673593 0.036748354 -10.780229 0 605900 -10.780229 -10.780229 -0.012187153 -0.041576272 -0.010538893 0.015553707 -10.780229 0 606000 -10.780229 -10.780229 -0.011282895 -0.048804107 0.041307456 -0.026352034 -10.780229 0 606100 -10.780229 -10.780229 -0.001720381 -0.0098400663 0.011502162 -0.0068232386 -10.780229 0 606200 -10.780229 -10.780229 0.00072651087 -0.00033266309 0.0021572819 0.00035491384 -10.780229 0 606300 -10.780229 -10.780229 0.00041572233 0.00062977225 -6.8126657e-05 0.00068552138 -10.780229 0 606392 -10.780229 -10.780229 -4.4371401e-06 7.6495034e-06 -1.2228513e-05 -8.7324108e-06 -10.780229 0 Loop time of 4.1042 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 = -10.7802046435 -10.7802291121 -10.7802291121 Force two-norm initial, final = 0.0180134 4.5518e-08 Force max component initial, final = 0.0175435 3.22509e-08 Final line search alpha, max atom move = 1 3.22509e-08 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 85.26 Neigh | 0.023635 | 0.023635 | 0.023635 | 0.0 | 0.58 Comm | 0.18359 | 0.18359 | 0.18359 | 0.0 | 4.47 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.03 Other | | 0.3961 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606392 -10.779841 -10.779841 0.53617719 -0.19349473 0.072994882 1.7290314 -10.779841 0 606400 -10.779843 -10.779843 0.1907944 -0.18803163 0.94050319 -0.18008837 -10.779843 0 606500 -10.779844 -10.779844 0.044854908 0.1551714 0.024455464 -0.045062138 -10.779844 0 606600 -10.779844 -10.779844 0.067329875 0.12535889 0.066162769 0.010467969 -10.779844 0 606689 -10.779844 -10.779844 0.0012344784 0.0010906141 0.0023471006 0.00026572045 -10.779844 0 Loop time of 1.76742 on 1 procs for 297 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 = -10.7798407222 -10.7798436393 -10.7798436393 Force two-norm initial, final = 0.00478693 6.96502e-06 Force max component initial, final = 0.00456011 6.19035e-06 Final line search alpha, max atom move = 1 6.19035e-06 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071514 | 0.071514 | 0.071514 | 0.0 | 4.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.03 Other | | 0.2033 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606689 -10.780343 -10.780343 -1.1257157 -0.24138129 -0.0077977535 -3.127968 -10.780343 0 606700 -10.780347 -10.780347 0.0286934 0.17783547 -0.070879527 -0.020875747 -10.780347 0 606800 -10.780348 -10.780348 -0.0064588705 0.041038 -0.023339187 -0.037075425 -10.780348 0 606900 -10.780348 -10.780348 0.002361218 0.00088998436 0.0060657523 0.00012791735 -10.780348 0 606970 -10.780348 -10.780348 -0.00020656975 -0.00061327662 -0.00034291972 0.0003364871 -10.780348 0 Loop time of 1.67708 on 1 procs for 281 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7803429409 -10.7803481951 -10.7803481951 Force two-norm initial, final = 0.00843806 2.43616e-06 Force max component initial, final = 0.00824989 1.61742e-06 Final line search alpha, max atom move = 1 1.61742e-06 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 90.44 Neigh | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Comm | 0.0098598 | 0.0098598 | 0.0098598 | 0.0 | 0.59 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.03 Other | | 0.1487 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606970 -10.781698 -10.781698 -2.5081798 0.18059108 -0.054040245 -7.6510902 -10.781698 0 607000 -10.781724 -10.781724 -0.15984458 0.26768217 -0.072525051 -0.67469087 -10.781724 0 607100 -10.781727 -10.781727 -0.076871278 0.25708473 -0.37426249 -0.11343607 -10.781727 0 607200 -10.781727 -10.781727 -0.018148565 -0.02933901 -0.084224331 0.059117646 -10.781727 0 607300 -10.781728 -10.781728 -0.024281136 -0.052206886 -0.0043941932 -0.016242328 -10.781728 0 607400 -10.781728 -10.781728 0.0027528441 0.0092875666 -0.0055928343 0.0045638001 -10.781728 0 607500 -10.781728 -10.781728 -0.0047900024 -0.012259323 0.0023519219 -0.0044626066 -10.781728 0 607600 -10.781728 -10.781728 -9.445585e-05 0.0082172275 -0.0063278515 -0.0021727435 -10.781728 0 607700 -10.781728 -10.781728 0.0026264813 0.0028705839 0.0027445208 0.0022643393 -10.781728 0 607800 -10.781728 -10.781728 -0.00020085627 -0.00023378081 -0.00015113508 -0.00021765291 -10.781728 0 607900 -10.781728 -10.781728 0.00011219795 0.000108083 0.00014998921 7.8521652e-05 -10.781728 0 608000 -10.781728 -10.781728 -2.6415559e-05 -2.544664e-05 -2.874232e-05 -2.5057718e-05 -10.781728 0 608008 -10.781728 -10.781728 -3.2401271e-06 -8.1913817e-06 -2.9296534e-06 1.4006539e-06 -10.781728 0 Loop time of 6.17466 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7816976965 -10.7817275788 -10.7817275788 Force two-norm initial, final = 0.0205815 2.39149e-08 Force max component initial, final = 0.0201783 2.16006e-08 Final line search alpha, max atom move = 1 2.16006e-08 Iterations, force evaluations = 1038 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3698 | 5.3698 | 5.3698 | 0.0 | 86.97 Neigh | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.02 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 2.64 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.03 Other | | 0.6384 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608008 -10.783904 -10.783904 -3.5370146 1.2186524 -0.00060717181 -11.829089 -10.783904 0 608100 -10.783977 -10.783977 0.10484069 -0.0063723162 0.22493029 0.095964107 -10.783977 0 608200 -10.783978 -10.783978 0.019320721 0.0092336024 0.057754469 -0.0090259096 -10.783978 0 608300 -10.783978 -10.783978 0.0010020016 0.002112462 0.0019393336 -0.0010457909 -10.783978 0 608399 -10.783978 -10.783978 1.0122905e-05 -7.0272557e-06 -6.4702999e-06 4.3866271e-05 -10.783978 0 Loop time of 2.35879 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.783904249 -10.7839777219 -10.7839777219 Force two-norm initial, final = 0.0319926 1.68745e-07 Force max component initial, final = 0.031193 1.15674e-07 Final line search alpha, max atom move = 0.5 5.78369e-08 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 84.73 Neigh | 0.0053642 | 0.0053642 | 0.0053642 | 0.0 | 0.23 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 4.93 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.03 Other | | 0.2377 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 608399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608399 -10.786981 -10.786981 -4.5904013 2.1774991 -0.026658758 -15.922044 -10.786981 0 608400 -10.786987 -10.786987 2.2958027 3.6261147 2.8213903 0.43990318 -10.786987 0 608500 -10.787117 -10.787117 0.31311648 0.18698154 0.43660561 0.31576229 -10.787117 0 608600 -10.787118 -10.787118 0.17335385 0.1992554 0.18744615 0.13336002 -10.787118 0 608700 -10.787118 -10.787118 0.044524483 0.041201349 0.050957005 0.041415096 -10.787118 0 608800 -10.787118 -10.787118 -0.0043662365 -0.012557721 0.010959831 -0.01150082 -10.787118 0 608900 -10.787118 -10.787118 0.010097507 0.021706572 0.0084720048 0.00011394515 -10.787118 0 609000 -10.787118 -10.787118 0.0025974737 0.0018921977 0.0034217492 0.0024784742 -10.787118 0 609100 -10.787118 -10.787118 0.0027814969 0.0021110337 0.0017415669 0.0044918901 -10.787118 0 609200 -10.787118 -10.787118 -6.292607e-05 0.00054280361 -0.00043194715 -0.00029963468 -10.787118 0 609206 -10.787118 -10.787118 -3.6874324e-05 0.00050308029 -0.00043641506 -0.0001772882 -10.787118 0 Loop time of 4.86345 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7869808134 -10.787117652 -10.787117652 Force two-norm initial, final = 0.0432438 2.44191e-06 Force max component initial, final = 0.0419781 1.32599e-06 Final line search alpha, max atom move = 1 1.32599e-06 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1857 | 4.1857 | 4.1857 | 0.0 | 86.06 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 0.53 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 3.11 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.03 Other | | 0.4988 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609206 -10.790963 -10.790963 -5.7992644 2.8637756 -0.13551375 -20.126055 -10.790963 0 609300 -10.791181 -10.791181 -0.061525606 -0.17439858 0.071116528 -0.081294772 -10.791181 0 609400 -10.791182 -10.791182 -0.077536711 -0.041747514 -0.16066091 -0.030201705 -10.791182 0 609500 -10.791184 -10.791184 -0.10803161 -0.14992316 -0.021284456 -0.15288723 -10.791184 0 609600 -10.791186 -10.791186 -0.1121337 -0.079937749 -0.073095815 -0.18336754 -10.791186 0 609700 -10.791186 -10.791186 -0.12349452 -0.13330101 -0.12339031 -0.11379225 -10.791186 0 609800 -10.791186 -10.791186 -0.0060831686 -0.0046845821 -0.0075531387 -0.0060117851 -10.791186 0 609900 -10.791186 -10.791186 -0.01818023 -0.016511523 -0.020020934 -0.018008234 -10.791186 0 610000 -10.791186 -10.791186 0.0020081181 0.0025130732 0.001479838 0.002031443 -10.791186 0 610100 -10.791186 -10.791186 2.7307237e-05 3.4697992e-05 2.7670736e-05 1.9552984e-05 -10.791186 0 610200 -10.791186 -10.791186 6.8858363e-06 8.8364449e-06 3.9022252e-06 7.9188389e-06 -10.791186 0 610300 -10.791186 -10.791186 -7.999182e-07 -6.5464194e-07 -2.1440536e-07 -1.5307073e-06 -10.791186 0 610400 -10.791186 -10.791186 -4.5488012e-08 -5.8052093e-08 1.2017047e-09 -7.9613649e-08 -10.791186 0 610500 -10.791186 -10.791186 -1.5404341e-10 -6.7631132e-10 3.8877166e-09 -3.6735355e-09 -10.791186 0 610515 -10.791186 -10.791186 -1.5492625e-09 -1.8549926e-09 -9.5580811e-10 -1.8369867e-09 -10.791186 0 Loop time of 7.85332 on 1 procs for 1309 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7909634883 -10.7911862922 -10.7911862922 Force two-norm initial, final = 0.0547 8.78049e-12 Force max component initial, final = 0.0530487 4.88765e-12 Final line search alpha, max atom move = 1 4.88765e-12 Iterations, force evaluations = 1309 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7994 | 6.7994 | 6.7994 | 0.0 | 86.58 Neigh | 0.023634 | 0.023634 | 0.023634 | 0.0 | 0.30 Comm | 0.19314 | 0.19314 | 0.19314 | 0.0 | 2.46 Output | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.21 Modify | 0.0025864 | 0.0025864 | 0.0025864 | 0.0 | 0.03 Other | | 0.8178 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610515 -10.795896 -10.795896 -7.2243475 3.1544127 -0.27680106 -24.550654 -10.795896 0 610600 -10.796215 -10.796215 -0.51662417 -0.27028361 0.32307476 -1.6026637 -10.796215 0 610700 -10.796228 -10.796228 -0.059351968 -0.3083383 -0.59720788 0.72749028 -10.796228 0 610800 -10.79623 -10.79623 -0.010238418 -0.094482862 0.12749811 -0.063730508 -10.79623 0 610900 -10.79623 -10.79623 0.0044230148 -0.0093483815 -0.02003935 0.042656776 -10.79623 0 611000 -10.79623 -10.79623 -0.00060528693 4.865985e-05 -0.00071914122 -0.0011453794 -10.79623 0 611100 -10.79623 -10.79623 0.00041525451 0.00034983088 0.0008856774 1.025525e-05 -10.79623 0 611200 -10.79623 -10.79623 -1.7875126e-05 -3.9671405e-05 -0.00011755752 0.00010360355 -10.79623 0 611225 -10.79623 -10.79623 5.3289249e-08 1.2736047e-07 -1.6196746e-07 1.9447474e-07 -10.79623 0 Loop time of 4.34012 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7958959765 -10.7962302132 -10.7962302132 Force two-norm initial, final = 0.0665802 3.94246e-08 Force max component initial, final = 0.0646907 7.98351e-09 Final line search alpha, max atom move = 0.5 3.99176e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6359 | 3.6359 | 3.6359 | 0.0 | 83.77 Neigh | 0.053627 | 0.053627 | 0.053627 | 0.0 | 1.24 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 3.14 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.03 Other | | 0.5128 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 611225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611225 -10.801816 -10.801816 -8.7648279 2.9729049 -0.41893157 -28.848457 -10.801816 0 611300 -10.802256 -10.802256 -0.44544432 -0.89833208 -0.41920905 -0.018791831 -10.802256 0 611400 -10.802279 -10.802279 -0.077535901 -0.1234914 -0.087306284 -0.021810022 -10.802279 0 611500 -10.802279 -10.802279 0.073626972 0.038885748 0.090888309 0.091106858 -10.802279 0 611600 -10.802279 -10.802279 0.018194654 0.016082061 0.031450752 0.0070511502 -10.802279 0 611700 -10.802279 -10.802279 0.03075176 0.011784943 0.033225629 0.047244707 -10.802279 0 611800 -10.802279 -10.802279 0.00425849 -0.016159197 0.0021500737 0.026784593 -10.802279 0 611900 -10.802279 -10.802279 -0.0031217716 -0.01144611 -0.003189334 0.0052701291 -10.802279 0 612000 -10.802279 -10.802279 0.0022772256 0.0049045816 0.0058823878 -0.0039552926 -10.802279 0 612100 -10.802279 -10.802279 -8.3415639e-05 -0.00046436076 1.3577188e-05 0.00020053665 -10.802279 0 612200 -10.802279 -10.802279 1.8967784e-05 0.00010296047 -3.6985095e-05 -9.0720256e-06 -10.802279 0 612282 -10.802279 -10.802279 -3.7484065e-08 -2.9717946e-09 -4.6351343e-08 -6.3129058e-08 -10.802279 0 Loop time of 6.47864 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8018161545 -10.8022794295 -10.8022794295 Force two-norm initial, final = 0.0779899 3.49722e-08 Force max component initial, final = 0.0759856 9.24953e-09 Final line search alpha, max atom move = 0.5 4.62477e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6209 | 5.6209 | 5.6209 | 0.0 | 86.76 Neigh | 0.094551 | 0.094551 | 0.094551 | 0.0 | 1.46 Comm | 0.22638 | 0.22638 | 0.22638 | 0.0 | 3.49 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0020823 | 0.0020823 | 0.0020823 | 0.0 | 0.03 Other | | 0.5344 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612282 -10.808683 -10.808683 -10.001994 2.6617086 -0.3836575 -32.284034 -10.808683 0 612300 -10.809155 -10.809155 -1.7550822 -1.5752708 -7.7142915 4.0243158 -10.809155 0 612400 -10.809267 -10.809267 0.22854354 0.62194172 -0.55694849 0.62063738 -10.809267 0 612500 -10.809268 -10.809268 0.05791152 -0.17410001 0.16597748 0.18185709 -10.809268 0 612600 -10.809269 -10.809269 0.066936678 0.16183383 -0.11459426 0.15357046 -10.809269 0 612700 -10.809269 -10.809269 -0.0014863551 0.0022040782 -0.013806784 0.0071436407 -10.809269 0 612800 -10.809269 -10.809269 -0.012839544 -0.023757457 -0.011631314 -0.0031298614 -10.809269 0 612900 -10.809269 -10.809269 0.00048259081 0.00058123842 -0.00063167167 0.0014982057 -10.809269 0 613000 -10.809269 -10.809269 -0.0024563185 -0.0027337599 -0.0025262065 -0.0021089889 -10.809269 0 613100 -10.809269 -10.809269 -0.00014784929 0.00014561349 0.00015312711 -0.00074228846 -10.809269 0 613200 -10.809269 -10.809269 -1.866226e-05 -2.1463318e-05 -2.1524172e-05 -1.2999291e-05 -10.809269 0 613300 -10.809269 -10.809269 -6.3425368e-07 -2.4413628e-06 -2.3393349e-06 2.8779367e-06 -10.809269 0 613337 -10.809269 -10.809269 -2.8926872e-08 -1.2813512e-08 1.1778132e-08 -8.5745236e-08 -10.809269 0 Loop time of 6.49372 on 1 procs for 1055 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8086825385 -10.8092689668 -10.8092689668 Force two-norm initial, final = 0.0871166 1.24564e-09 Force max component initial, final = 0.0849956 2.54225e-10 Final line search alpha, max atom move = 0.5 1.27113e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4052 | 5.4052 | 5.4052 | 0.0 | 83.24 Neigh | 0.097194 | 0.097194 | 0.097194 | 0.0 | 1.50 Comm | 0.23472 | 0.23472 | 0.23472 | 0.0 | 3.61 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.32 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.03 Other | | 0.7338 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 613337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613337 -10.816329 -10.816329 -10.730563 2.420664 -0.12380618 -34.488547 -10.816329 0 613400 -10.816973 -10.816973 -0.17785356 -0.85169061 -0.47801927 0.79614921 -10.816973 0 613500 -10.817 -10.817 -0.33790354 -0.16218947 -0.73188697 -0.11963418 -10.817 0 613600 -10.817005 -10.817005 -0.10567392 0.030997047 -0.33995653 -0.0080622932 -10.817005 0 613700 -10.817009 -10.817009 0.25870012 0.93103939 0.51110459 -0.6660436 -10.817009 0 613800 -10.81701 -10.81701 -0.03196505 -0.041896953 -0.09815908 0.044160882 -10.81701 0 613900 -10.81701 -10.81701 -0.014647573 -0.030391213 0.038232662 -0.051784169 -10.81701 0 614000 -10.81701 -10.81701 -0.0063426445 0.0060009245 -0.021253964 -0.0037748943 -10.81701 0 614100 -10.81701 -10.81701 0.0016686089 0.0058810798 -0.0024097732 0.0015345201 -10.81701 0 614131 -10.81701 -10.81701 -0.00013619177 -0.00020874787 -3.1500009e-05 -0.00016832743 -10.81701 0 Loop time of 4.95288 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8163293372 -10.8170101018 -10.8170101018 Force two-norm initial, final = 0.0929998 1.01368e-06 Force max component initial, final = 0.0907536 5.48947e-07 Final line search alpha, max atom move = 1 5.48947e-07 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.126 | 4.126 | 4.126 | 0.0 | 83.30 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 2.03 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 4.24 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.03 Other | | 0.5142 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 51 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 : 614131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614131 -10.82445 -10.82445 -11.005443 1.796126 0.37775172 -35.190208 -10.82445 0 614200 -10.825157 -10.825157 1.1469017 2.0932202 0.65292899 0.69455572 -10.825157 0 614300 -10.825172 -10.825172 0.018513652 0.0044998919 0.039786663 0.0112544 -10.825172 0 614400 -10.825172 -10.825172 -0.079461039 -0.10324347 -0.084462202 -0.050677444 -10.825172 0 614500 -10.825172 -10.825172 0.0018410365 -0.0028161742 0.0057843838 0.0025549001 -10.825172 0 614600 -10.825172 -10.825172 6.4627661e-05 -0.0010478059 0.0011831278 5.8561103e-05 -10.825172 0 614700 -10.825172 -10.825172 -0.00086229925 -0.00090064398 -0.00067349353 -0.0010127602 -10.825172 0 614713 -10.825172 -10.825172 -0.00012006806 0.0002716642 -0.0005442619 -8.7606471e-05 -10.825172 0 Loop time of 3.64794 on 1 procs for 582 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 = -10.8244500382 -10.8251723496 -10.8251723496 Force two-norm initial, final = 0.0948235 1.6225e-06 Force max component initial, final = 0.0925515 1.43078e-06 Final line search alpha, max atom move = 1 1.43078e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0647 | 3.0647 | 3.0647 | 0.0 | 84.01 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 2.77 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 3.85 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.03 Other | | 0.3403 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 614713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614713 -10.832562 -10.832562 -10.779266 0.59602963 1.0479613 -33.981789 -10.832562 0 614800 -10.833235 -10.833235 0.43942001 0.45695894 0.2208535 0.64044759 -10.833235 0 614900 -10.833241 -10.833241 -0.17174554 -0.15706739 -0.12148683 -0.23668239 -10.833241 0 615000 -10.833242 -10.833242 -0.11759359 0.040590106 -0.19323364 -0.20013725 -10.833242 0 615100 -10.833245 -10.833245 -0.019637154 -0.019164845 -0.025234571 -0.014512046 -10.833245 0 615200 -10.833245 -10.833245 -0.004106197 -0.0013366076 -0.0047610709 -0.0062209124 -10.833245 0 615300 -10.833245 -10.833245 -0.00081909679 -0.00098004543 -0.00079870561 -0.00067853934 -10.833245 0 615400 -10.833245 -10.833245 -0.00062221965 -0.00055996923 -0.00096672938 -0.00033996034 -10.833245 0 615500 -10.833245 -10.833245 0.00032367548 0.00019213973 0.00061763963 0.00016124708 -10.833245 0 615557 -10.833245 -10.833245 -1.5999813e-05 -8.9950888e-06 -1.9841027e-05 -1.9163323e-05 -10.833245 0 Loop time of 5.21506 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8325623351 -10.8332448184 -10.8332448184 Force two-norm initial, final = 0.0915284 7.63445e-08 Force max component initial, final = 0.0893271 5.21326e-08 Final line search alpha, max atom move = 1 5.21326e-08 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2649 | 4.2649 | 4.2649 | 0.0 | 81.78 Neigh | 0.14398 | 0.14398 | 0.14398 | 0.0 | 2.76 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 3.58 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.34 Other | | 0.6013 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 615557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615557 -10.839974 -10.839974 -9.6157038 -0.94314748 2.1379239 -30.041888 -10.839974 0 615600 -10.840487 -10.840487 -0.10849739 0.28529134 3.4542248 -4.0650083 -10.840487 0 615700 -10.840507 -10.840507 0.26521742 0.28245495 0.5949425 -0.081745199 -10.840507 0 615800 -10.840509 -10.840509 0.05343222 0.11003352 -0.23783129 0.28809443 -10.840509 0 615900 -10.84051 -10.84051 0.027274513 -0.1808651 0.18117257 0.081516064 -10.84051 0 616000 -10.840511 -10.840511 0.0020358247 -0.0020737431 0.003085674 0.0050955432 -10.840511 0 616100 -10.840511 -10.840511 0.0044530183 0.0023288126 0.0083235995 0.0027066429 -10.840511 0 616200 -10.840511 -10.840511 0.00029886163 0.0011999212 -0.0001517237 -0.00015161262 -10.840511 0 616268 -10.840511 -10.840511 4.2163037e-07 -2.1406474e-06 4.2866185e-06 -8.8107998e-07 -10.840511 0 Loop time of 4.35871 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8399735271 -10.8405108126 -10.8405108126 Force two-norm initial, final = 0.0811282 4.90322e-08 Force max component initial, final = 0.0789322 1.12581e-08 Final line search alpha, max atom move = 0.5 5.62904e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.768 | 3.768 | 3.768 | 0.0 | 86.45 Neigh | 0.053787 | 0.053787 | 0.053787 | 0.0 | 1.23 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 2.47 Output | 0.016524 | 0.016524 | 0.016524 | 0.0 | 0.38 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.03 Other | | 0.4114 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 616268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616268 -10.845818 -10.845818 -7.3775857 -2.7934315 3.6200012 -22.959327 -10.845818 0 616300 -10.846093 -10.846093 0.99616104 1.2173311 -1.7680547 3.5392067 -10.846093 0 616400 -10.846121 -10.846121 0.74302138 1.0530888 -0.020830696 1.196806 -10.846121 0 616500 -10.84613 -10.84613 -0.36397147 -0.68768538 -0.35222526 -0.052003758 -10.84613 0 616600 -10.846133 -10.846133 -0.15505319 -0.42281915 0.089269271 -0.13160968 -10.846133 0 616700 -10.846135 -10.846135 -0.014755318 -0.045698472 -0.0049580854 0.0063906042 -10.846135 0 616800 -10.846135 -10.846135 0.00010222658 -4.55064e-05 -0.00032586107 0.00067804722 -10.846135 0 616862 -10.846135 -10.846135 3.1137468e-05 -6.5813444e-05 -0.00022732314 0.00038654899 -10.846135 0 Loop time of 3.69717 on 1 procs for 594 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 = -10.8458181538 -10.8461348686 -10.8461348686 Force two-norm initial, final = 0.06302 1.26938e-06 Force max component initial, final = 0.0602988 1.0153e-06 Final line search alpha, max atom move = 1 1.0153e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0431 | 3.0431 | 3.0431 | 0.0 | 82.31 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 2.95 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 3.25 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.017502 | 0.017502 | 0.017502 | 0.0 | 0.47 Other | | 0.4073 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616862 -10.849305 -10.849305 -4.2529605 -4.7662551 5.2811709 -13.273797 -10.849305 0 616900 -10.849409 -10.849409 -0.7027441 0.24040482 -2.5626724 0.21403532 -10.849409 0 617000 -10.849416 -10.849416 0.25550972 0.33387798 0.32475371 0.10789746 -10.849416 0 617100 -10.849416 -10.849416 -0.0054745158 0.00045611275 -0.013602677 -0.0032769829 -10.849416 0 617200 -10.849416 -10.849416 -0.0054065927 -0.011058905 0.0048327997 -0.0099936723 -10.849416 0 617300 -10.849416 -10.849416 -0.010414143 -0.0046521701 -0.01708978 -0.0095004797 -10.849416 0 617400 -10.849416 -10.849416 -0.00065279455 -0.00063996195 -0.00073946466 -0.00057895705 -10.849416 0 617500 -10.849416 -10.849416 -0.0012970348 7.7240702e-05 -0.0011200032 -0.0028483419 -10.849416 0 617600 -10.849416 -10.849416 0.00033944893 0.00018339787 0.00054584041 0.00028910852 -10.849416 0 617700 -10.849416 -10.849416 2.4963332e-06 1.2854553e-06 3.1261466e-06 3.0773978e-06 -10.849416 0 617733 -10.849416 -10.849416 3.6136054e-08 2.3354972e-07 -2.5360895e-07 1.2846739e-07 -10.849416 0 Loop time of 5.30725 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 = -10.8493053874 -10.8494158322 -10.8494158322 Force two-norm initial, final = 0.0404016 2.12167e-09 Force max component initial, final = 0.034851 6.65673e-10 Final line search alpha, max atom move = 1 6.65673e-10 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4719 | 4.4719 | 4.4719 | 0.0 | 84.26 Neigh | 0.043213 | 0.043213 | 0.043213 | 0.0 | 0.81 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 3.28 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.062954 | 0.062954 | 0.062954 | 0.0 | 1.19 Other | | 0.5549 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 617733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617733 -10.850057 -10.850057 -0.70953586 -6.5306864 6.8151501 -2.4130713 -10.850057 0 617800 -10.850069 -10.850069 0.0014297482 -0.16030767 -0.053560693 0.21815761 -10.850069 0 617900 -10.850069 -10.850069 -0.053191403 -0.062432304 -0.050992722 -0.046149183 -10.850069 0 618000 -10.850069 -10.850069 0.012030785 0.031177748 0.017851087 -0.01293648 -10.850069 0 618100 -10.850069 -10.850069 -0.00013203998 -0.012490265 0.0034417548 0.0086523905 -10.850069 0 618200 -10.850069 -10.850069 0.0005903696 -0.0016780799 0.00093214034 0.0025170484 -10.850069 0 618300 -10.850069 -10.850069 0.0005509234 0.0011781886 0.0011678931 -0.00069331151 -10.850069 0 618400 -10.850069 -10.850069 0.00027179767 0.00090644323 -0.00097955448 0.00088850427 -10.850069 0 618454 -10.850069 -10.850069 -1.5752704e-06 5.5620091e-06 -3.1714761e-06 -7.1163441e-06 -10.850069 0 Loop time of 4.33718 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8500574512 -10.8500690177 -10.8500690177 Force two-norm initial, final = 0.0256897 2.18284e-07 Force max component initial, final = 0.0178906 3.85714e-08 Final line search alpha, max atom move = 0.5 1.92857e-08 Iterations, force evaluations = 721 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7027 | 3.7027 | 3.7027 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 3.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.41 Other | | 0.4527 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 618454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618454 -10.848302 -10.848302 2.552335 -7.7964118 7.8551434 7.5982735 -10.848302 0 618500 -10.84834 -10.84834 0.0094269628 0.10354519 0.1083808 -0.18364511 -10.84834 0 618600 -10.848341 -10.848341 0.025823681 0.19304665 0.0031049507 -0.11868056 -10.848341 0 618700 -10.848341 -10.848341 0.02763423 0.06955516 0.046152187 -0.032804658 -10.848341 0 618800 -10.848341 -10.848341 0.11812061 0.15774572 0.076299419 0.12031671 -10.848341 0 618900 -10.848341 -10.848341 0.00015581978 0.00037828509 8.4603049e-05 4.5712047e-06 -10.848341 0 619000 -10.848341 -10.848341 3.667171e-05 7.3388957e-05 2.8555032e-05 8.0711411e-06 -10.848341 0 619100 -10.848341 -10.848341 7.5816213e-07 1.5244234e-06 7.5334879e-07 -3.2857958e-09 -10.848341 0 619168 -10.848341 -10.848341 -1.1353377e-08 -1.2835078e-08 -1.1467144e-08 -9.7579101e-09 -10.848341 0 Loop time of 4.33627 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8483022905 -10.8483411866 -10.8483411866 Force two-norm initial, final = 0.0355717 1.5098e-10 Force max component initial, final = 0.0206202 3.37031e-11 Final line search alpha, max atom move = 0.5 1.68515e-11 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6869 | 3.6869 | 3.6869 | 0.0 | 85.02 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.52 Comm | 0.13985 | 0.13985 | 0.13985 | 0.0 | 3.23 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.03 Other | | 0.4852 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 619168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619168 -10.844744 -10.844744 5.019289 -8.354029 8.1780502 15.233846 -10.844744 0 619200 -10.844865 -10.844865 -0.25306202 -0.2097745 -0.10679952 -0.44261204 -10.844865 0 619300 -10.844872 -10.844872 -0.014356009 0.12880267 -0.2034065 0.031535804 -10.844872 0 619400 -10.844873 -10.844873 0.025551503 -0.032038925 -0.002238342 0.11093178 -10.844873 0 619500 -10.844873 -10.844873 -0.033661714 -0.16662545 0.044290913 0.021349396 -10.844873 0 619600 -10.844873 -10.844873 0.0079366851 0.012406489 0.0083920955 0.0030114703 -10.844873 0 619700 -10.844873 -10.844873 2.8877122e-05 6.4562763e-05 1.6806782e-05 5.2618218e-06 -10.844873 0 619785 -10.844873 -10.844873 1.6376234e-05 5.8102931e-06 -2.594252e-06 4.5912661e-05 -10.844873 0 Loop time of 3.73364 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 = -10.8447435591 -10.8448729212 -10.8448729212 Force two-norm initial, final = 0.0512598 1.21782e-07 Force max component initial, final = 0.0399933 1.20527e-07 Final line search alpha, max atom move = 1 1.20527e-07 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0672 | 3.0672 | 3.0672 | 0.0 | 82.15 Neigh | 0.067654 | 0.067654 | 0.067654 | 0.0 | 1.81 Comm | 0.22163 | 0.22163 | 0.22163 | 0.0 | 5.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.03 Other | | 0.3758 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 619785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619785 -10.84024 -10.84024 6.311005 -8.5543875 7.7683749 19.719028 -10.84024 0 619800 -10.840407 -10.840407 0.19997309 -4.5880891 4.0876973 1.1003111 -10.840407 0 619900 -10.840445 -10.840445 0.040674071 0.17076212 0.025378874 -0.074118781 -10.840445 0 620000 -10.840445 -10.840445 0.064164428 0.0889502 0.057990212 0.045552873 -10.840445 0 620100 -10.840446 -10.840446 0.02611608 0.012777121 0.042679581 0.022891539 -10.840446 0 620200 -10.840446 -10.840446 0.0017796676 0.0057257355 -0.0012041662 0.00081743342 -10.840446 0 620300 -10.840446 -10.840446 0.00012696124 0.00032689691 -9.2945932e-05 0.00014693274 -10.840446 0 620307 -10.840446 -10.840446 -1.833866e-05 -0.00012699538 6.2084529e-05 9.8948716e-06 -10.840446 0 Loop time of 3.1648 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 = -10.8402398455 -10.8404455507 -10.8404455507 Force two-norm initial, final = 0.0611671 3.92472e-07 Force max component initial, final = 0.0517774 3.33608e-07 Final line search alpha, max atom move = 1 3.33608e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7037 | 2.7037 | 2.7037 | 0.0 | 85.43 Neigh | 0.047202 | 0.047202 | 0.047202 | 0.0 | 1.49 Comm | 0.075944 | 0.075944 | 0.075944 | 0.0 | 2.40 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.68 Other | | 0.3164 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 620307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620307 -10.835551 -10.835551 6.6442137 -8.1260048 6.9281548 21.130491 -10.835551 0 620400 -10.835773 -10.835773 0.11521937 0.63644352 0.18940316 -0.48018858 -10.835773 0 620500 -10.835778 -10.835778 -0.26428833 -0.41432676 -0.16028594 -0.2182523 -10.835778 0 620600 -10.835779 -10.835779 0.037683143 0.27523758 -0.046003012 -0.11618514 -10.835779 0 620700 -10.835781 -10.835781 0.014605616 0.068829952 -0.13304854 0.10803543 -10.835781 0 620800 -10.835781 -10.835781 -0.001692395 -0.00067609202 -0.0070930698 0.0026919769 -10.835781 0 620900 -10.835781 -10.835781 -0.0032848969 -0.00099383442 -0.0045762333 -0.004284623 -10.835781 0 621000 -10.835781 -10.835781 3.4263855e-05 -0.00032314841 0.00050908995 -8.3149972e-05 -10.835781 0 621100 -10.835781 -10.835781 -1.8426042e-05 -1.5434613e-05 -2.6544282e-05 -1.3299231e-05 -10.835781 0 621200 -10.835781 -10.835781 -1.5521138e-06 4.9819743e-06 -6.7746989e-06 -2.8636169e-06 -10.835781 0 621297 -10.835781 -10.835781 1.6238033e-07 1.8371565e-07 6.2454367e-08 2.4097098e-07 -10.835781 0 Loop time of 5.99214 on 1 procs for 990 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 = -10.8355507478 -10.8357811899 -10.8357811899 Force two-norm initial, final = 0.0634305 1.18565e-09 Force max component initial, final = 0.0554963 6.32831e-10 Final line search alpha, max atom move = 1 6.32831e-10 Iterations, force evaluations = 990 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.276 | 5.276 | 5.276 | 0.0 | 88.05 Neigh | 0.046194 | 0.046194 | 0.046194 | 0.0 | 0.77 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 1.88 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.03 Other | | 0.555 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 621297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621297 -10.831226 -10.831226 6.263185 -7.1204612 5.8278561 20.08216 -10.831226 0 621300 -10.831244 -10.831244 3.8789423 1.9173323 -2.2464174 11.965912 -10.831244 0 621400 -10.831432 -10.831432 -0.099108187 0.0070717217 -0.27375824 -0.030638047 -10.831432 0 621500 -10.831432 -10.831432 0.019063526 -0.0042497735 0.014888843 0.046551509 -10.831432 0 621600 -10.831432 -10.831432 -0.0047225486 0.0049649295 0.005237502 -0.024370077 -10.831432 0 621700 -10.831432 -10.831432 0.0087037906 -0.010497217 0.024850538 0.01175805 -10.831432 0 621800 -10.831432 -10.831432 0.0040009838 -0.0014558307 0.011664335 0.0017944469 -10.831432 0 621900 -10.831432 -10.831432 -0.00042812579 -0.0007730988 -9.3140017e-05 -0.00041813856 -10.831432 0 622000 -10.831432 -10.831432 -3.1601698e-05 -5.0286027e-05 -1.2514381e-05 -3.2004687e-05 -10.831432 0 622003 -10.831432 -10.831432 -2.3638838e-08 8.9919272e-07 6.1565564e-07 -1.5857649e-06 -10.831432 0 Loop time of 4.3015 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.831225946 -10.8314321157 -10.8314321157 Force two-norm initial, final = 0.0592187 3.65676e-08 Force max component initial, final = 0.0527562 8.7226e-09 Final line search alpha, max atom move = 0.5 4.3613e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 84.16 Neigh | 0.043671 | 0.043671 | 0.043671 | 0.0 | 1.02 Comm | 0.19303 | 0.19303 | 0.19303 | 0.0 | 4.49 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.48 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.03 Other | | 0.4225 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 622003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622003 -10.827615 -10.827615 5.4040301 -5.7468678 4.5779742 17.380984 -10.827615 0 622100 -10.827767 -10.827767 -0.065057802 -0.34524473 0.32973115 -0.17965983 -10.827767 0 622200 -10.827768 -10.827768 -0.01276289 0.10672723 -0.18710973 0.042093831 -10.827768 0 622300 -10.827768 -10.827768 -0.051594494 -0.08474803 -0.10675501 0.036719562 -10.827768 0 622400 -10.827768 -10.827768 -0.0070563607 -0.0047396427 -0.0047597447 -0.011669695 -10.827768 0 622500 -10.827768 -10.827768 -0.0009393895 -0.0014148428 -0.0020612481 0.00065792244 -10.827768 0 622600 -10.827768 -10.827768 -9.4315137e-05 -0.00015992193 -0.00011442198 -8.601502e-06 -10.827768 0 622700 -10.827768 -10.827768 -6.7565272e-07 -9.8781774e-07 8.6997053e-07 -1.909111e-06 -10.827768 0 622719 -10.827768 -10.827768 -2.8369808e-07 -3.0214712e-07 -1.4764068e-07 -4.0130645e-07 -10.827768 0 Loop time of 4.31274 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8276146564 -10.8277684368 -10.8277684368 Force two-norm initial, final = 0.0506065 4.5433e-09 Force max component initial, final = 0.0456713 1.05445e-09 Final line search alpha, max atom move = 0.5 5.27224e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7884 | 3.7884 | 3.7884 | 0.0 | 87.84 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.57 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 3.43 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.03 Other | | 0.35 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 622719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622719 -10.8249 -10.8249 4.239038 -4.0633694 3.301316 13.479167 -10.8249 0 622800 -10.824993 -10.824993 0.093077518 0.29599889 -0.1737818 0.15701547 -10.824993 0 622900 -10.824994 -10.824994 0.0059287365 0.0059940793 0.00057585396 0.011216276 -10.824994 0 623000 -10.824994 -10.824994 0.00026805416 -0.00072760296 -0.0055036431 0.0070354085 -10.824994 0 623100 -10.824994 -10.824994 -1.6128403e-05 -1.6131748e-05 -8.7104493e-06 -2.3543012e-05 -10.824994 0 623109 -10.824994 -10.824994 -1.463422e-06 -6.2081385e-06 1.1759094e-06 6.4196319e-07 -10.824994 0 Loop time of 2.35991 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8249003136 -10.8249942402 -10.8249942402 Force two-norm initial, final = 0.038811 8.69477e-08 Force max component initial, final = 0.0354264 1.89058e-08 Final line search alpha, max atom move = 0.5 9.45289e-09 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9422 | 1.9422 | 1.9422 | 0.0 | 82.30 Neigh | 0.046285 | 0.046285 | 0.046285 | 0.0 | 1.96 Comm | 0.055018 | 0.055018 | 0.055018 | 0.0 | 2.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.021176 | 0.021176 | 0.021176 | 0.0 | 0.90 Other | | 0.2951 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 623109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623109 -10.823151 -10.823151 2.7346027 -2.6002304 2.1096638 8.6943746 -10.823151 0 623200 -10.823193 -10.823193 -0.017631807 -0.010236114 -0.010256252 -0.032403055 -10.823193 0 623300 -10.823193 -10.823193 -0.032484971 -0.043358723 -0.015981033 -0.038115155 -10.823193 0 623400 -10.823193 -10.823193 0.0006764155 -0.0033265644 0.00057479539 0.0047810155 -10.823193 0 623500 -10.823193 -10.823193 -5.1476548e-05 -0.00025683148 0.00010335453 -9.5269633e-07 -10.823193 0 623600 -10.823193 -10.823193 -0.00075462564 -0.0011566285 -0.00047171707 -0.00063553133 -10.823193 0 623700 -10.823193 -10.823193 -4.4942611e-05 -0.0001831847 -0.00013710711 0.00018546397 -10.823193 0 623748 -10.823193 -10.823193 -6.9518957e-05 -5.4510924e-05 -7.0300234e-05 -8.3745714e-05 -10.823193 0 Loop time of 3.84223 on 1 procs for 639 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 = -10.8231505128 -10.8231925768 -10.8231925768 Force two-norm initial, final = 0.0250564 3.28812e-07 Force max component initial, final = 0.0228548 2.20138e-07 Final line search alpha, max atom move = 1 2.20138e-07 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2769 | 3.2769 | 3.2769 | 0.0 | 85.29 Neigh | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 0.08 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 3.35 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.03 Other | | 0.4317 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 623748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623748 -10.822368 -10.822368 1.070205 -1.4309674 0.95395203 3.6876305 -10.822368 0 623800 -10.822378 -10.822378 -0.0020569484 -0.030980155 0.13391247 -0.10910316 -10.822378 0 623900 -10.822378 -10.822378 -0.0087817764 -0.027691315 0.0072790881 -0.005933102 -10.822378 0 624000 -10.822378 -10.822378 -0.0028080137 -0.010953388 0.013234806 -0.010705459 -10.822378 0 624100 -10.822378 -10.822378 -0.00050785976 -0.00014068749 -0.00024608687 -0.0011368049 -10.822378 0 624188 -10.822378 -10.822378 -3.42184e-05 3.553752e-05 0.0002623854 -0.00040057812 -10.822378 0 Loop time of 2.63665 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8223682875 -10.8223778892 -10.8223778892 Force two-norm initial, final = 0.011008 1.40061e-06 Force max component initial, final = 0.00969474 1.05311e-06 Final line search alpha, max atom move = 1 1.05311e-06 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3146 | 2.3146 | 2.3146 | 0.0 | 87.78 Neigh | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.82 Comm | 0.093209 | 0.093209 | 0.093209 | 0.0 | 3.54 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.03 Other | | 0.2064 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 624188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624188 -10.822555 -10.822555 -0.44267423 -0.20282381 -0.13042482 -0.99477405 -10.822555 0 624200 -10.822556 -10.822556 0.008163107 0.024953282 -0.0097536477 0.009289687 -10.822556 0 624300 -10.822556 -10.822556 0.026491252 0.015116886 0.031843822 0.032513048 -10.822556 0 624400 -10.822556 -10.822556 -0.04693099 -0.0610481 -0.017127112 -0.062617758 -10.822556 0 624500 -10.822556 -10.822556 0.0010321963 0.00012952067 0.0013170608 0.0016500074 -10.822556 0 624518 -10.822556 -10.822556 0.00061989948 0.00052538132 0.0010354687 0.00029884842 -10.822556 0 Loop time of 2.00098 on 1 procs for 330 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 = -10.8225548469 -10.8225559365 -10.8225559365 Force two-norm initial, final = 0.00280731 3.90089e-06 Force max component initial, final = 0.00261537 2.72231e-06 Final line search alpha, max atom move = 1 2.72231e-06 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8184 | 1.8184 | 1.8184 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032001 | 0.032001 | 0.032001 | 0.0 | 1.60 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.03 Other | | 0.1499 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 624518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624518 -10.823706 -10.823706 -1.8235945 1.0997361 -1.174347 -5.3961727 -10.823706 0 624600 -10.823721 -10.823721 -0.0092001433 -0.029426207 0.015876209 -0.014050432 -10.823721 0 624700 -10.823721 -10.823721 -0.0032708197 -0.039722936 -0.013312438 0.043222915 -10.823721 0 624800 -10.823721 -10.823721 -0.00078165714 -0.0071820919 0.013226813 -0.0083896921 -10.823721 0 624900 -10.823721 -10.823721 -1.727843e-05 -0.001294273 -0.0014134653 0.002655903 -10.823721 0 624996 -10.823721 -10.823721 -0.00016865134 -4.9543307e-05 -0.00050317076 4.6760057e-05 -10.823721 0 Loop time of 2.86771 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 = -10.8237058386 -10.8237206613 -10.8237206613 Force two-norm initial, final = 0.0151016 1.33793e-06 Force max component initial, final = 0.0141869 1.32278e-06 Final line search alpha, max atom move = 1 1.32278e-06 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4946 | 2.4946 | 2.4946 | 0.0 | 86.99 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.65 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 4.14 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.03 Other | | 0.2346 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 624996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624996 -10.825801 -10.825801 -3.0485677 2.5368097 -2.2107986 -9.4717141 -10.825801 0 625000 -10.82582 -10.82582 -6.0979681 -6.4016771 3.6750477 -15.567275 -10.82582 0 625100 -10.825848 -10.825848 -0.0042027981 0.26815532 -0.098311135 -0.18245257 -10.825848 0 625200 -10.825849 -10.825849 0.04346213 -0.0085138506 0.021205697 0.11769454 -10.825849 0 625300 -10.825849 -10.825849 -0.012179874 -0.066228789 0.018249714 0.011439454 -10.825849 0 625400 -10.825849 -10.825849 -0.036205498 -0.06499346 -0.02884713 -0.014775904 -10.825849 0 625500 -10.825849 -10.825849 -9.1919704e-05 0.00047956341 -0.0011765507 0.00042122816 -10.825849 0 625535 -10.825849 -10.825849 -0.00013134126 -0.00064315684 0.00026430521 -1.5172151e-05 -10.825849 0 Loop time of 3.25225 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 = -10.8258012545 -10.8258489919 -10.8258489919 Force two-norm initial, final = 0.0269763 1.99261e-06 Force max component initial, final = 0.0248999 1.6905e-06 Final line search alpha, max atom move = 1 1.6905e-06 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8668 | 2.8668 | 2.8668 | 0.0 | 88.15 Neigh | 0.025771 | 0.025771 | 0.025771 | 0.0 | 0.79 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 1.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.03 Other | | 0.3188 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 625535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625535 -10.8288 -10.8288 -4.0381262 4.2090675 -3.2275927 -13.095854 -10.8288 0 625600 -10.828894 -10.828894 -0.022268515 0.36389944 0.0055873619 -0.43629235 -10.828894 0 625700 -10.828895 -10.828895 -0.0098081657 0.014285929 -0.028854532 -0.014855894 -10.828895 0 625800 -10.828895 -10.828895 -0.021281346 -0.059916546 0.0092318725 -0.013159363 -10.828895 0 625900 -10.828895 -10.828895 -0.00023468816 -0.0027596919 -0.0047454949 0.0068011223 -10.828895 0 626000 -10.828895 -10.828895 0.0010187454 0.0018958891 0.00022003536 0.0009403118 -10.828895 0 626100 -10.828895 -10.828895 -0.00050145407 -0.00067641221 -0.00099237209 0.00016442208 -10.828895 0 626132 -10.828895 -10.828895 -0.00075016189 -0.00074602528 -0.00047649543 -0.0010279649 -10.828895 0 Loop time of 3.57225 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8288003022 -10.8288945603 -10.8288945603 Force two-norm initial, final = 0.0379178 3.59769e-06 Force max component initial, final = 0.034423 2.70214e-06 Final line search alpha, max atom move = 1 2.70214e-06 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.971 | 2.971 | 2.971 | 0.0 | 83.17 Neigh | 0.046207 | 0.046207 | 0.046207 | 0.0 | 1.29 Comm | 0.217 | 0.217 | 0.217 | 0.0 | 6.07 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.03 Other | | 0.3366 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 626132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626132 -10.832597 -10.832597 -4.9403486 5.7098337 -4.3156298 -16.21525 -10.832597 0 626200 -10.832741 -10.832741 -0.53334047 -1.0308817 -1.0483868 0.47924706 -10.832741 0 626300 -10.832745 -10.832745 -0.03582988 0.036591041 -0.12971573 -0.014364954 -10.832745 0 626400 -10.832745 -10.832745 -0.002330748 -0.0065700025 0.0013354763 -0.0017577178 -10.832745 0 626500 -10.832745 -10.832745 -0.0038298329 0.0028435662 -0.0043111477 -0.010021917 -10.832745 0 626600 -10.832745 -10.832745 -0.00013723021 -0.00011849173 0.0001469898 -0.00044018871 -10.832745 0 626700 -10.832745 -10.832745 -1.5621427e-05 2.3733469e-05 6.0402374e-05 -0.00013100012 -10.832745 0 626800 -10.832745 -10.832745 7.3834302e-07 6.0821748e-06 1.6937388e-07 -4.0365196e-06 -10.832745 0 626815 -10.832745 -10.832745 1.6374698e-06 6.769698e-06 8.9866866e-07 -2.7559573e-06 -10.832745 0 Loop time of 4.11453 on 1 procs for 683 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 = -10.832597345 -10.8327448258 -10.8327448258 Force two-norm initial, final = 0.0475481 1.97794e-08 Force max component initial, final = 0.0426152 1.77857e-08 Final line search alpha, max atom move = 1 1.77857e-08 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4786 | 3.4786 | 3.4786 | 0.0 | 84.54 Neigh | 0.063886 | 0.063886 | 0.063886 | 0.0 | 1.55 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 3.57 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.92 Other | | 0.387 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626815 -10.836991 -10.836991 -5.731626 6.6926277 -5.3833332 -18.504173 -10.836991 0 626900 -10.837183 -10.837183 0.16441634 0.10489705 0.41877126 -0.030419287 -10.837183 0 627000 -10.837184 -10.837184 -0.10457106 0.20380498 -0.079569327 -0.43794884 -10.837184 0 627100 -10.837185 -10.837185 -0.1233847 0.035717124 -0.15127835 -0.25459288 -10.837185 0 627200 -10.837186 -10.837186 0.028885341 0.056621896 0.03655064 -0.0065165124 -10.837186 0 627300 -10.837186 -10.837186 -0.00072219913 0.0011847414 -0.0058477858 0.002496447 -10.837186 0 627400 -10.837186 -10.837186 -0.00083289511 -0.0016324491 0.00025124776 -0.001117484 -10.837186 0 627425 -10.837186 -10.837186 -0.0003383027 -0.00017359404 -0.00061709225 -0.00022422181 -10.837186 0 Loop time of 3.70704 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8369913308 -10.8371857533 -10.8371857533 Force two-norm initial, final = 0.0547034 1.96565e-06 Force max component initial, final = 0.0486207 1.6212e-06 Final line search alpha, max atom move = 1 1.6212e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1145 | 3.1145 | 3.1145 | 0.0 | 84.01 Neigh | 0.070719 | 0.070719 | 0.070719 | 0.0 | 1.91 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 2.80 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.47 Other | | 0.4003 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 627425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627425 -10.841639 -10.841639 -6.0272168 7.4691393 -6.3026249 -19.248165 -10.841639 0 627500 -10.841842 -10.841842 -1.047171 -1.1615586 -0.25568245 -1.7242719 -10.841842 0 627600 -10.841849 -10.841849 0.38378973 0.38273789 0.14714052 0.62149077 -10.841849 0 627700 -10.841851 -10.841851 -0.0091038024 0.081274387 -0.022612052 -0.085973742 -10.841851 0 627800 -10.841852 -10.841852 -0.096183223 -0.19798742 -0.024474593 -0.066087658 -10.841852 0 627900 -10.841852 -10.841852 -0.010927702 -0.055424681 0.011956776 0.010684799 -10.841852 0 628000 -10.841852 -10.841852 -0.0009094952 0.0016266519 0.0037472048 -0.0081023423 -10.841852 0 628100 -10.841852 -10.841852 -0.0014923033 -0.0030980518 0.0066286459 -0.008007504 -10.841852 0 628200 -10.841852 -10.841852 -8.6635123e-05 -2.9904356e-05 0.0001807662 -0.00041076721 -10.841852 0 628300 -10.841852 -10.841852 -1.1124089e-05 -3.4730728e-05 -2.3615611e-05 2.4974072e-05 -10.841852 0 628400 -10.841852 -10.841852 4.7211466e-07 5.6007639e-07 5.0181306e-07 3.5445453e-07 -10.841852 0 628488 -10.841852 -10.841852 -1.105729e-10 -1.7745222e-11 2.3564675e-10 -5.4962023e-10 -10.841852 0 Loop time of 6.39359 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8416385076 -10.8418518003 -10.8418518003 Force two-norm initial, final = 0.0578466 2.76047e-11 Force max component initial, final = 0.0505637 5.68633e-12 Final line search alpha, max atom move = 0.5 2.84316e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4889 | 5.4889 | 5.4889 | 0.0 | 85.85 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 0.48 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 2.64 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.03 Other | | 0.7023 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 628488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628488 -10.846011 -10.846011 -5.7615746 7.7192218 -7.077839 -17.926106 -10.846011 0 628500 -10.846165 -10.846165 -1.5509767 -3.2664278 -1.6709002 0.28439782 -10.846165 0 628600 -10.846198 -10.846198 0.052323224 -0.27966024 0.28755819 0.14907172 -10.846198 0 628700 -10.846198 -10.846198 0.13084927 0.1343535 0.1492043 0.10899002 -10.846198 0 628800 -10.846198 -10.846198 0.0063121928 0.076743229 0.016635112 -0.074441762 -10.846198 0 628900 -10.846198 -10.846198 0.0023420081 0.0090959487 -0.012458891 0.010388967 -10.846198 0 629000 -10.846198 -10.846198 0.0004953235 -0.0014500293 0.0021419726 0.00079402721 -10.846198 0 629098 -10.846198 -10.846198 9.9884715e-05 -0.00017836299 0.00013973479 0.00033828234 -10.846198 0 Loop time of 3.70735 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8460107213 -10.8461983192 -10.8461983192 Force two-norm initial, final = 0.0555656 1.07187e-06 Force max component initial, final = 0.0470794 8.88498e-07 Final line search alpha, max atom move = 1 8.88498e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2128 | 3.2128 | 3.2128 | 0.0 | 86.66 Neigh | 0.02894 | 0.02894 | 0.02894 | 0.0 | 0.78 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 3.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.03 Other | | 0.3439 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 629098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629098 -10.849398 -10.849398 -4.6234078 7.6235074 -7.5843275 -13.909403 -10.849398 0 629100 -10.849407 -10.849407 -1.4057669 -1.9502648 -1.8155579 -0.45147804 -10.849407 0 629200 -10.849509 -10.849509 -0.063278921 -0.46672271 0.2227887 0.054097251 -10.849509 0 629300 -10.849512 -10.849512 -0.10004344 -0.33246369 0.27311457 -0.24078121 -10.849512 0 629400 -10.849513 -10.849513 0.15186143 0.067342282 0.23148862 0.1567534 -10.849513 0 629500 -10.849513 -10.849513 -0.011570861 -0.010781932 -0.020499314 -0.0034313369 -10.849513 0 629600 -10.849514 -10.849514 -0.0035157755 -0.0063169272 0.0075923242 -0.011822723 -10.849514 0 629667 -10.849514 -10.849514 -0.00020036111 -0.0010884131 0.00027185669 0.00021547308 -10.849514 0 Loop time of 3.41675 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 = -10.8493983437 -10.8495135022 -10.8495135022 Force two-norm initial, final = 0.0469126 3.00382e-06 Force max component initial, final = 0.0365222 2.85673e-06 Final line search alpha, max atom move = 1 2.85673e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8372 | 2.8372 | 2.8372 | 0.0 | 83.04 Neigh | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.09 Comm | 0.097832 | 0.097832 | 0.097832 | 0.0 | 2.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.03 Other | | 0.4773 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 629667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629667 -10.850986 -10.850986 -2.2271388 7.3771357 -7.4787089 -6.5798431 -10.850986 0 629700 -10.851016 -10.851016 0.64583419 -0.22907876 1.8475073 0.31907405 -10.851016 0 629800 -10.851017 -10.851017 -0.0018422338 -0.0099090006 0.06007803 -0.055695731 -10.851017 0 629900 -10.851017 -10.851017 -0.0071615854 0.066645368 -0.021829227 -0.066300897 -10.851017 0 630000 -10.851017 -10.851017 -0.0097643872 0.036597725 -0.10556189 0.039671004 -10.851017 0 630100 -10.851017 -10.851017 -0.018442122 -0.042130475 0.0030951763 -0.016291066 -10.851017 0 630200 -10.851017 -10.851017 -0.0017515901 0.001094107 0.0033781074 -0.0097269846 -10.851017 0 630300 -10.851017 -10.851017 -0.0021341509 -0.00069626821 -0.0020173983 -0.0036887864 -10.851017 0 630352 -10.851017 -10.851017 0.00058165974 -0.00031050665 0.00086099961 0.0011944862 -10.851017 0 Loop time of 4.10592 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 = -10.8509858594 -10.8510171623 -10.8510171623 Force two-norm initial, final = 0.0328069 4.47726e-06 Force max component initial, final = 0.0196336 3.13594e-06 Final line search alpha, max atom move = 1 3.13594e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6316 | 3.6316 | 3.6316 | 0.0 | 88.45 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.57 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 3.08 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.3227 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 630352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630352 -10.850061 -10.850061 1.1569003 6.5140852 -6.7214615 3.6780773 -10.850061 0 630400 -10.850075 -10.850075 0.08846664 0.0061748015 -0.39140353 0.65062864 -10.850075 0 630500 -10.850076 -10.850076 -0.0039071616 -0.0068108789 0.00061560668 -0.0055262127 -10.850076 0 630600 -10.850077 -10.850077 -0.0020360387 0.0094523727 0.0012691907 -0.016829679 -10.850077 0 630637 -10.850077 -10.850077 -0.00035876912 -0.0020282755 -0.00079022984 0.001742198 -10.850077 0 Loop time of 1.70042 on 1 procs for 285 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 = -10.8500607756 -10.8500766228 -10.8500766228 Force two-norm initial, final = 0.0265727 7.59906e-06 Force max component initial, final = 0.0176442 5.32378e-06 Final line search alpha, max atom move = 1 5.32378e-06 Iterations, force evaluations = 285 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4736 | 1.4736 | 1.4736 | 0.0 | 86.66 Neigh | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 1.80 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.03 Other | | 0.1945 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 630637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630637 -10.846348 -10.846348 5.0143972 4.9808437 -5.4293885 15.491736 -10.846348 0 630700 -10.846479 -10.846479 0.13813331 0.24668962 0.1685371 -0.00082678203 -10.846479 0 630800 -10.846481 -10.846481 -0.03905755 0.090942384 -0.040395727 -0.16771931 -10.846481 0 630900 -10.846481 -10.846481 -0.052412936 -0.14352512 -0.040270118 0.026556425 -10.846481 0 631000 -10.846482 -10.846482 0.019836615 -0.21446988 0.00227091 0.27170882 -10.846482 0 631100 -10.846482 -10.846482 0.0049308088 -0.0063164379 0.022171103 -0.0010622387 -10.846482 0 631200 -10.846482 -10.846482 0.0016807289 0.0057601267 0.0083371291 -0.0090550691 -10.846482 0 631300 -10.846482 -10.846482 0.00166419 0.0088815588 0.0021930148 -0.0060820036 -10.846482 0 631400 -10.846482 -10.846482 -0.0011080093 0.0014522648 -0.00020250393 -0.0045737886 -10.846482 0 631500 -10.846482 -10.846482 0.00015708826 3.7333107e-05 0.00014358712 0.00029034456 -10.846482 0 631502 -10.846482 -10.846482 -0.00058955179 0.00036431655 -0.00095077086 -0.0011822011 -10.846482 0 Loop time of 5.14943 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 = -10.8463476446 -10.8464816541 -10.8464816541 Force two-norm initial, final = 0.0460527 4.10047e-06 Force max component initial, final = 0.0406684 3.10327e-06 Final line search alpha, max atom move = 1 3.10327e-06 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3383 | 4.3383 | 4.3383 | 0.0 | 84.25 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.48 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 2.50 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.43 Other | | 0.6353 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 631502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631502 -10.840198 -10.840198 8.6064313 2.9802962 -3.8618683 26.700866 -10.840198 0 631600 -10.840559 -10.840559 -0.98912242 -0.87197722 -1.1464717 -0.94891836 -10.840559 0 631700 -10.840563 -10.840563 0.0075693003 -0.012685768 0.004023835 0.031369833 -10.840563 0 631800 -10.840563 -10.840563 -0.08610162 -0.074738384 -0.12648315 -0.057083322 -10.840563 0 631900 -10.840563 -10.840563 -0.00054011211 0.00043481134 -5.703546e-05 -0.0019981122 -10.840563 0 632000 -10.840563 -10.840563 0.00036462086 0.00033149731 0.00051474416 0.00024762112 -10.840563 0 632100 -10.840563 -10.840563 1.882424e-06 7.5978779e-07 5.4168109e-07 4.3458032e-06 -10.840563 0 632130 -10.840563 -10.840563 -6.7588994e-07 -1.1040336e-06 -7.0984143e-07 -2.1379476e-07 -10.840563 0 Loop time of 3.77421 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 = -10.8401978188 -10.8405628894 -10.8405628894 Force two-norm initial, final = 0.0730699 3.66723e-09 Force max component initial, final = 0.0701063 2.89976e-09 Final line search alpha, max atom move = 1 2.89976e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3411 | 3.3411 | 3.3411 | 0.0 | 88.53 Neigh | 0.047158 | 0.047158 | 0.047158 | 0.0 | 1.25 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 3.30 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.03 Other | | 0.2598 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 632130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632130 -10.832434 -10.832434 11.278293 0.87412821 -2.3361319 35.296881 -10.832434 0 632200 -10.833035 -10.833035 -0.16907527 -0.28170737 -0.2045943 -0.020924148 -10.833035 0 632300 -10.833042 -10.833042 0.10350139 0.20524812 -0.016226691 0.12148273 -10.833042 0 632400 -10.833042 -10.833042 -0.01986748 -0.006930876 -0.033473397 -0.019198168 -10.833042 0 632500 -10.833042 -10.833042 0.00035919045 0.0043960163 -0.00040012524 -0.0029183197 -10.833042 0 632600 -10.833042 -10.833042 0.00178408 0.0024462963 -0.0006841143 0.0035900581 -10.833042 0 632700 -10.833042 -10.833042 -0.00082791888 -0.0016619878 0.00010114868 -0.00092291756 -10.833042 0 632800 -10.833042 -10.833042 0.00055446702 0.00092433523 0.000160449 0.00057861683 -10.833042 0 632900 -10.833042 -10.833042 -1.2363568e-06 -0.00010343593 -4.5874391e-05 0.00014560125 -10.833042 0 632942 -10.833042 -10.833042 -3.1850538e-06 -1.5094363e-05 -3.3404992e-05 3.8944194e-05 -10.833042 0 Loop time of 4.92046 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 = -10.8324335953 -10.8330421581 -10.8330421581 Force two-norm initial, final = 0.0952744 1.78987e-07 Force max component initial, final = 0.0927037 1.02272e-07 Final line search alpha, max atom move = 1 1.02272e-07 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0804 | 4.0804 | 4.0804 | 0.0 | 82.93 Neigh | 0.07302 | 0.07302 | 0.07302 | 0.0 | 1.48 Comm | 0.22166 | 0.22166 | 0.22166 | 0.0 | 4.50 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.78 Other | | 0.5067 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 632942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632942 -10.823985 -10.823985 12.834741 -0.89056415 -1.0886057 40.483392 -10.823985 0 633000 -10.824736 -10.824736 0.63659023 -2.5621304 0.5786866 3.8932145 -10.824736 0 633100 -10.824751 -10.824751 -0.14650076 -0.21902772 -0.12089319 -0.099581365 -10.824751 0 633200 -10.824754 -10.824754 -0.10346758 -0.11631776 -0.39148481 0.19739984 -10.824754 0 633300 -10.824756 -10.824756 0.027892037 -0.030268862 0.0098195092 0.10412547 -10.824756 0 633400 -10.824758 -10.824758 0.019466379 -0.0081722506 0.0205607 0.046010688 -10.824758 0 633500 -10.824758 -10.824758 0.00079206745 0.00012314235 -0.00027558468 0.0025286447 -10.824758 0 633600 -10.824758 -10.824758 0.0005393499 0.0013032131 0.00061065171 -0.00029581506 -10.824758 0 633700 -10.824758 -10.824758 0.00029380307 0.00019359517 0.00019975276 0.00048806127 -10.824758 0 633796 -10.824758 -10.824758 0.00043058269 0.00073984307 0.00058945642 -3.755141e-05 -10.824758 0 Loop time of 5.16777 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 = -10.8239854215 -10.8247582657 -10.8247582657 Force two-norm initial, final = 0.109022 2.5079e-06 Force max component initial, final = 0.106368 1.94511e-06 Final line search alpha, max atom move = 1 1.94511e-06 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3276 | 4.3276 | 4.3276 | 0.0 | 83.74 Neigh | 0.094552 | 0.094552 | 0.094552 | 0.0 | 1.83 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 3.61 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.03 Other | | 0.5574 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 633796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633796 -10.815623 -10.815623 13.300857 -2.1570373 -0.27016308 42.329771 -10.815623 0 633800 -10.815812 -10.815812 -31.102395 -48.055517 -55.109982 9.8583135 -10.815812 0 633900 -10.81644 -10.81644 1.0015334 1.7108615 0.24463858 1.0491 -10.81644 0 634000 -10.816445 -10.816445 0.075278996 0.014587733 0.21086355 0.00038570201 -10.816445 0 634100 -10.816446 -10.816446 -0.011872944 0.059811758 -0.0908029 -0.0046276893 -10.816446 0 634200 -10.816446 -10.816446 -0.048204192 -0.095491006 -0.078188948 0.029067379 -10.816446 0 634300 -10.816446 -10.816446 0.0028756337 0.0016690724 0.0028258411 0.0041319875 -10.816446 0 634400 -10.816446 -10.816446 0.0010793933 0.0022657752 0.0033222512 -0.0023498465 -10.816446 0 634500 -10.816446 -10.816446 9.0864321e-06 0.0001461088 -0.00024481452 0.00012596501 -10.816446 0 634512 -10.816446 -10.816446 1.3091417e-05 8.8386243e-06 5.0341349e-06 2.540149e-05 -10.816446 0 Loop time of 4.35754 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8156233045 -10.8164457249 -10.8164457249 Force two-norm initial, final = 0.114004 9.96843e-08 Force max component initial, final = 0.111273 6.67683e-08 Final line search alpha, max atom move = 0.5 3.33841e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7317 | 3.7317 | 3.7317 | 0.0 | 85.64 Neigh | 0.051475 | 0.051475 | 0.051475 | 0.0 | 1.18 Comm | 0.12868 | 0.12868 | 0.12868 | 0.0 | 2.95 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.03 Other | | 0.4441 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 634512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634512 -10.807862 -10.807862 12.916679 -2.7951871 0.21521086 41.330013 -10.807862 0 634600 -10.80863 -10.80863 -1.9200225 -2.2931509 -1.6396264 -1.8272903 -10.80863 0 634700 -10.808634 -10.808634 0.017604297 -0.018412237 0.029811611 0.041413517 -10.808634 0 634800 -10.808634 -10.808634 0.0009428845 -0.0012665119 0.0034781032 0.00061706223 -10.808634 0 634896 -10.808634 -10.808634 -3.039579e-05 1.455491e-05 -1.6961736e-05 -8.8780544e-05 -10.808634 0 Loop time of 2.4035 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 = -10.8078619144 -10.8086336152 -10.8086336152 Force two-norm initial, final = 0.11136 6.7819e-07 Force max component initial, final = 0.108702 2.3349e-07 Final line search alpha, max atom move = 1 2.3349e-07 Iterations, force evaluations = 384 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0273 | 2.0273 | 2.0273 | 0.0 | 84.35 Neigh | 0.094668 | 0.094668 | 0.094668 | 0.0 | 3.94 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 4.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.03 Other | | 0.1717 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 634896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634896 -10.806795 -10.806795 2.761633 0.50393826 -1.2585179 9.0394786 -10.806795 0 634900 -10.806804 -10.806804 -6.5361704 -11.962282 -10.034251 2.3880217 -10.806804 0 635000 -10.806836 -10.806836 -0.0027683297 -0.0038006673 0.0030545707 -0.0075588925 -10.806836 0 635100 -10.806836 -10.806836 -0.0114575 -0.031651194 -0.0068695243 0.0041482176 -10.806836 0 635200 -10.806836 -10.806836 0.0011658156 0.0012500288 0.0013962166 0.00085120127 -10.806836 0 635281 -10.806836 -10.806836 1.0354113e-06 8.4524654e-06 -5.4962423e-06 1.5001074e-07 -10.806836 0 Loop time of 2.30996 on 1 procs for 385 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 = -10.8067954617 -10.8068363783 -10.8068363783 Force two-norm initial, final = 0.0245822 2.80838e-07 Force max component initial, final = 0.0237875 6.81001e-08 Final line search alpha, max atom move = 0.5 3.405e-08 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9373 | 1.9373 | 1.9373 | 0.0 | 83.87 Neigh | 0.023655 | 0.023655 | 0.023655 | 0.0 | 1.02 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 7.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.017052 | 0.017052 | 0.017052 | 0.0 | 0.74 Other | | 0.1632 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 635281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635281 -10.799158 -10.799158 11.88455 -2.9914493 0.085693102 38.559406 -10.799158 0 635300 -10.799743 -10.799743 -0.3431976 -1.3889445 -0.20578989 0.56514158 -10.799743 0 635400 -10.799808 -10.799808 -0.47452562 -1.0722892 0.62986771 -0.98115533 -10.799808 0 635500 -10.799822 -10.799822 0.28962257 1.0329809 0.076289227 -0.24040243 -10.799822 0 635600 -10.799824 -10.799824 0.16919868 0.050761744 0.40090283 0.05593148 -10.799824 0 635700 -10.799825 -10.799825 0.020782119 0.0048640366 -0.036755514 0.094237834 -10.799825 0 635800 -10.799825 -10.799825 -0.0010842382 0.0020021944 -0.00083705524 -0.0044178538 -10.799825 0 635900 -10.799825 -10.799825 -0.00010475693 -9.1318449e-05 -0.00047214998 0.00024919764 -10.799825 0 635901 -10.799825 -10.799825 -0.00016657355 -0.00011609641 -0.00010466204 -0.00027896221 -10.799825 0 Loop time of 3.89245 on 1 procs for 620 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 = -10.7991576312 -10.7998248776 -10.7998248776 Force two-norm initial, final = 0.10394 8.80549e-07 Force max component initial, final = 0.101482 7.34168e-07 Final line search alpha, max atom move = 1 7.34168e-07 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1966 | 3.1966 | 3.1966 | 0.0 | 82.12 Neigh | 0.13509 | 0.13509 | 0.13509 | 0.0 | 3.47 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 3.67 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.03 Other | | 0.4166 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 62 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 : 635901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635901 -10.79332 -10.79332 10.130734 -3.3363527 0.22599521 33.502559 -10.79332 0 636000 -10.79382 -10.79382 1.042266 1.5454249 0.61627316 0.96509993 -10.79382 0 636100 -10.793824 -10.793824 -0.29505727 0.0812827 -0.56724279 -0.39921172 -10.793824 0 636200 -10.793826 -10.793826 -0.15834875 -0.18804261 -0.19002004 -0.096983606 -10.793826 0 636300 -10.793828 -10.793828 -0.048853468 0.31941913 -0.38920102 -0.076778511 -10.793828 0 636400 -10.793828 -10.793828 0.040440881 0.021939576 0.046556707 0.052826361 -10.793828 0 636500 -10.793828 -10.793828 -0.0042513798 -0.0097734267 0.0038558844 -0.0068365971 -10.793828 0 636600 -10.793828 -10.793828 -0.0024781813 0.0015083719 -0.0062290383 -0.0027138775 -10.793828 0 636700 -10.793828 -10.793828 -0.0001177087 0.00040115957 0.00090062992 -0.0016549156 -10.793828 0 636800 -10.793828 -10.793828 -0.00014459856 2.2724043e-05 0.00029273428 -0.00074925399 -10.793828 0 636900 -10.793828 -10.793828 -1.4654756e-05 -1.0798457e-05 1.1162645e-05 -4.4328455e-05 -10.793828 0 636958 -10.793828 -10.793828 -1.2063166e-08 -8.3576944e-09 -2.5878436e-09 -2.5243959e-08 -10.793828 0 Loop time of 6.37337 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7933199317 -10.7938284401 -10.7938284401 Force two-norm initial, final = 0.0904873 1.96302e-08 Force max component initial, final = 0.0882197 3.91162e-09 Final line search alpha, max atom move = 0.5 1.95581e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3803 | 5.3803 | 5.3803 | 0.0 | 84.42 Neigh | 0.044193 | 0.044193 | 0.044193 | 0.0 | 0.69 Comm | 0.23788 | 0.23788 | 0.23788 | 0.0 | 3.73 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.35 Other | | 0.6882 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636958 -10.788504 -10.788504 8.220765 -3.3840502 0.20546187 27.840883 -10.788504 0 637000 -10.788838 -10.788838 -1.3333665 -2.0387187 -1.6375729 -0.32380775 -10.788838 0 637100 -10.788853 -10.788853 -0.11962285 -0.921085 -0.22997898 0.79219543 -10.788853 0 637200 -10.788857 -10.788857 0.23670496 0.35985293 0.28428497 0.065976993 -10.788857 0 637300 -10.78886 -10.78886 0.24338635 0.40916963 -0.020950456 0.34193989 -10.78886 0 637400 -10.788862 -10.788862 -0.035555674 -0.021001672 -0.026547365 -0.059117986 -10.788862 0 637500 -10.788862 -10.788862 -0.0011201757 -0.020730258 -0.0026297177 0.019999449 -10.788862 0 637600 -10.788862 -10.788862 0.011723707 0.0089499445 0.017611581 0.0086095947 -10.788862 0 637700 -10.788862 -10.788862 -0.0024780192 -0.0056803359 0.0029581721 -0.0047118938 -10.788862 0 637800 -10.788862 -10.788862 0.0022451803 0.0019523472 -0.0047842025 0.0095673962 -10.788862 0 637900 -10.788862 -10.788862 -0.0010119362 0.0021471796 -0.00085053611 -0.0043324521 -10.788862 0 638000 -10.788862 -10.788862 0.00012190625 -0.0019755195 0.0012914726 0.0010497657 -10.788862 0 638045 -10.788862 -10.788862 4.3945264e-05 -0.00041402439 0.0012381522 -0.00069229199 -10.788862 0 Loop time of 6.55051 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7885039361 -10.7888617047 -10.7888617047 Force two-norm initial, final = 0.075395 3.90935e-06 Force max component initial, final = 0.0733455 3.26297e-06 Final line search alpha, max atom move = 1 3.26297e-06 Iterations, force evaluations = 1087 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5762 | 5.5762 | 5.5762 | 0.0 | 85.13 Neigh | 0.049398 | 0.049398 | 0.049398 | 0.0 | 0.75 Comm | 0.21852 | 0.21852 | 0.21852 | 0.0 | 3.34 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.34 Other | | 0.6835 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638045 -10.784653 -10.784653 6.4884049 -2.9064361 0.16492564 22.206725 -10.784653 0 638100 -10.784881 -10.784881 0.0086711246 0.026754042 3.4289612e-05 -0.00077495744 -10.784881 0 638200 -10.784887 -10.784887 0.023127091 0.011855685 0.015192667 0.042332921 -10.784887 0 638300 -10.784887 -10.784887 0.01246621 0.0048007986 0.027940318 0.0046575142 -10.784887 0 638400 -10.784887 -10.784887 -0.019260819 -0.016537124 -0.020566547 -0.020678786 -10.784887 0 638500 -10.784887 -10.784887 -0.0002729533 -0.0044245345 0.00028719239 0.0033184822 -10.784887 0 638600 -10.784887 -10.784887 -0.0011033856 -0.00083049965 -0.0016948089 -0.00078484829 -10.784887 0 638683 -10.784887 -10.784887 -9.6645622e-06 -2.1023221e-05 -0.00024948002 0.00024150955 -10.784887 0 Loop time of 3.86382 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 = -10.7846534952 -10.7848870302 -10.7848870302 Force two-norm initial, final = 0.0602326 1.03241e-06 Force max component initial, final = 0.0585257 6.57688e-07 Final line search alpha, max atom move = 1 6.57688e-07 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3086 | 3.3086 | 3.3086 | 0.0 | 85.63 Neigh | 0.070822 | 0.070822 | 0.070822 | 0.0 | 1.83 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 3.45 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.03 Other | | 0.3498 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638683 -10.781724 -10.781724 4.9575768 -2.1120231 0.13035745 16.854396 -10.781724 0 638700 -10.781843 -10.781843 -0.2865554 -0.44707067 -0.23805483 -0.17454071 -10.781843 0 638800 -10.78186 -10.78186 0.23949787 0.45470715 0.0056558151 0.25813064 -10.78186 0 638900 -10.781862 -10.781862 0.048101183 0.011955118 0.069158121 0.06319031 -10.781862 0 639000 -10.781862 -10.781862 0.052644155 -0.0036964767 0.10811805 0.053510891 -10.781862 0 639100 -10.781862 -10.781862 0.0054736519 -0.020343333 0.052745179 -0.01598089 -10.781862 0 639200 -10.781862 -10.781862 0.002232233 0.016602272 -0.021530897 0.011625324 -10.781862 0 639300 -10.781862 -10.781862 -0.0031056123 -0.004080647 0.0067503023 -0.011986492 -10.781862 0 639400 -10.781862 -10.781862 -0.010875922 -0.017960843 0.006029767 -0.020696692 -10.781862 0 639500 -10.781862 -10.781862 0.00039498464 0.00048538635 0.00053862388 0.00016094369 -10.781862 0 639600 -10.781862 -10.781862 -1.4569633e-05 -2.2400128e-05 -3.4026758e-05 1.2717987e-05 -10.781862 0 639675 -10.781862 -10.781862 4.8461968e-05 5.7584911e-05 7.2916627e-05 1.4884366e-05 -10.781862 0 Loop time of 5.93454 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7817238207 -10.7818624094 -10.7818624094 Force two-norm initial, final = 0.0457054 2.50953e-07 Force max component initial, final = 0.044434 1.92276e-07 Final line search alpha, max atom move = 1 1.92276e-07 Iterations, force evaluations = 992 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9389 | 4.9389 | 4.9389 | 0.0 | 83.22 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 0.33 Comm | 0.39425 | 0.39425 | 0.39425 | 0.0 | 6.64 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.38 Other | | 0.5592 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 639675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639675 -10.779676 -10.779676 3.4766648 -1.2974292 0.091113113 11.636311 -10.779676 0 639700 -10.779737 -10.779737 1.8044358 1.6160097 2.2500289 1.5472689 -10.779737 0 639800 -10.779745 -10.779745 -0.027652811 -0.024227514 -0.045849992 -0.012880926 -10.779745 0 639900 -10.779745 -10.779745 0.0017090114 0.0057636035 0.01490475 -0.015541319 -10.779745 0 640000 -10.779745 -10.779745 -7.7724153e-05 6.4295114e-05 -3.9054296e-05 -0.00025841328 -10.779745 0 640030 -10.779745 -10.779745 -2.4029837e-07 5.301545e-07 -5.4602205e-07 -7.0502755e-07 -10.779745 0 Loop time of 2.15908 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7796764003 -10.7797452773 -10.7797452773 Force two-norm initial, final = 0.0315312 1.17897e-07 Force max component initial, final = 0.0306851 2.33586e-08 Final line search alpha, max atom move = 0.5 1.16793e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 84.74 Neigh | 0.024641 | 0.024641 | 0.024641 | 0.0 | 1.14 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 4.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.03 Other | | 0.1973 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640030 -10.778481 -10.778481 2.1511553 -0.39247848 0.14687868 6.6990658 -10.778481 0 640100 -10.778505 -10.778505 0.043343792 -0.089482602 0.28463264 -0.06511866 -10.778505 0 640200 -10.778505 -10.778505 0.058776722 0.045318825 0.0010480324 0.12996331 -10.778505 0 640300 -10.778505 -10.778505 0.014243644 0.029261793 0.0012780278 0.012191113 -10.778505 0 640400 -10.778505 -10.778505 -9.433055e-05 -0.00075689305 0.00040093619 7.2965207e-05 -10.778505 0 640500 -10.778505 -10.778505 1.1871242e-05 0.00011721302 7.1642985e-05 -0.00015324228 -10.778505 0 640600 -10.778505 -10.778505 2.8610764e-05 2.3651549e-05 2.6102945e-06 5.9570449e-05 -10.778505 0 640700 -10.778505 -10.778505 -3.7807245e-06 -4.517789e-06 -4.1649779e-06 -2.6594065e-06 -10.778505 0 640742 -10.778505 -10.778505 -1.2265662e-07 5.3343792e-07 1.0375768e-07 -1.0051655e-06 -10.778505 0 Loop time of 4.241 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7784805394 -10.7785050414 -10.7785050414 Force two-norm initial, final = 0.0181071 3.27861e-09 Force max component initial, final = 0.0176687 2.65115e-09 Final line search alpha, max atom move = 1 2.65115e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6657 | 3.6657 | 3.6657 | 0.0 | 86.44 Neigh | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.94 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 3.96 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.03 Other | | 0.3656 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640742 -10.778129 -10.778129 0.6136732 -0.090588086 0.12221546 1.8093922 -10.778129 0 640800 -10.778132 -10.778132 0.0075245455 0.0051555813 0.0025121885 0.014905867 -10.778132 0 640900 -10.778132 -10.778132 0.0012985529 8.5875115e-05 0.0044957462 -0.00068596274 -10.778132 0 641000 -10.778132 -10.778132 0.0025375127 -0.0032877385 0.00080484145 0.010095435 -10.778132 0 641100 -10.778132 -10.778132 7.7566677e-05 -0.000470233 -0.0010415069 0.00174444 -10.778132 0 641200 -10.778132 -10.778132 0.00058081496 0.00052216705 0.00090535214 0.0003149257 -10.778132 0 641300 -10.778132 -10.778132 -5.445303e-05 -0.00062651648 -0.00017096254 0.00063411993 -10.778132 0 641400 -10.778132 -10.778132 -0.00027565791 -0.00012799711 -0.00012091574 -0.00057806087 -10.778132 0 641483 -10.778132 -10.778132 -2.9233827e-06 -3.3224647e-05 2.105744e-05 3.3970582e-06 -10.778132 0 Loop time of 4.37936 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7781294776 -10.7781324507 -10.7781324507 Force two-norm initial, final = 0.00497486 3.5632e-07 Force max component initial, final = 0.00477279 9.57618e-08 Final line search alpha, max atom move = 0.5 4.78809e-08 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8814 | 3.8814 | 3.8814 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 3.57 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.03 Other | | 0.3397 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641483 -10.778626 -10.778626 -1.1268587 -0.34572767 0.023169897 -3.0580183 -10.778626 0 641500 -10.77863 -10.77863 0.46530297 0.029844151 0.27581969 1.0902451 -10.77863 0 641600 -10.778631 -10.778631 -0.00072607733 0.0013112097 0.0046964733 -0.008185915 -10.778631 0 641700 -10.778631 -10.778631 -0.00057393526 -0.00053364613 -0.00047264958 -0.00071551006 -10.778631 0 641800 -10.778631 -10.778631 -0.00048698088 -0.0007243567 -0.0005522358 -0.00018435014 -10.778631 0 641900 -10.778631 -10.778631 -3.7257023e-05 2.2729889e-05 -9.3509318e-05 -4.0991641e-05 -10.778631 0 642000 -10.778631 -10.778631 -1.5026122e-05 -5.2903691e-05 8.7506231e-06 -9.2529744e-07 -10.778631 0 642100 -10.778631 -10.778631 -2.4125239e-05 -8.9786622e-07 -2.7780989e-05 -4.369686e-05 -10.778631 0 642200 -10.778631 -10.778631 1.6308426e-07 1.1253356e-07 1.5437602e-07 2.2234319e-07 -10.778631 0 642234 -10.778631 -10.778631 -1.2181144e-09 -6.950985e-09 2.0897807e-08 -1.7601165e-08 -10.778631 0 Loop time of 4.45825 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 = -10.7786256266 -10.7786308779 -10.7786308779 Force two-norm initial, final = 0.00828717 1.03736e-10 Force max component initial, final = 0.00806667 5.51227e-11 Final line search alpha, max atom move = 1 5.51227e-11 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9497 | 3.9497 | 3.9497 | 0.0 | 88.59 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.02 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 2.33 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.042091 | 0.042091 | 0.042091 | 0.0 | 0.94 Other | | 0.3612 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642234 -10.779961 -10.779961 -2.4973908 0.08005451 -0.002626147 -7.5696008 -10.779961 0 642300 -10.77999 -10.77999 -0.39713941 -0.63443639 0.00050389019 -0.55748574 -10.77999 0 642400 -10.77999 -10.77999 -0.10449019 -0.0077556565 -0.19549632 -0.11021859 -10.77999 0 642500 -10.779991 -10.779991 -0.024977618 -0.066617745 0.0040436172 -0.012358726 -10.779991 0 642600 -10.779991 -10.779991 0.0098360952 0.0089067836 0.005926305 0.014675197 -10.779991 0 642700 -10.779991 -10.779991 0.0022519387 0.00092717579 -0.0014779906 0.0073066307 -10.779991 0 642800 -10.779991 -10.779991 -0.00012396581 -0.00081388363 -0.0018573521 0.0022993383 -10.779991 0 642900 -10.779991 -10.779991 -0.00093514893 -0.0013495158 -0.0020066023 0.00055067134 -10.779991 0 643000 -10.779991 -10.779991 4.748878e-05 0.00014125422 0.00015304375 -0.00015183163 -10.779991 0 643100 -10.779991 -10.779991 2.6704311e-06 2.620068e-06 2.63041e-06 2.7608151e-06 -10.779991 0 643200 -10.779991 -10.779991 9.2742894e-08 -1.3828393e-07 -1.6906874e-07 5.8558135e-07 -10.779991 0 643288 -10.779991 -10.779991 -6.7991286e-09 -2.7415321e-09 -2.0800511e-09 -1.5575803e-08 -10.779991 0 Loop time of 6.26713 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7799607469 -10.7799905524 -10.7799905524 Force two-norm initial, final = 0.0203678 5.10187e-11 Force max component initial, final = 0.0199665 4.10842e-11 Final line search alpha, max atom move = 1 4.10842e-11 Iterations, force evaluations = 1054 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3265 | 5.3265 | 5.3265 | 0.0 | 84.99 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.02 Comm | 0.25739 | 0.25739 | 0.25739 | 0.0 | 4.11 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.03 Other | | 0.6797 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643288 -10.782144 -10.782144 -3.5550959 1.0722091 0.042799629 -11.780296 -10.782144 0 643300 -10.782201 -10.782201 -0.60722033 0.23253545 -0.88241808 -1.1717784 -10.782201 0 643400 -10.782216 -10.782216 0.10407511 -0.46695189 0.63915105 0.14002617 -10.782216 0 643500 -10.782217 -10.782217 0.0039427981 -0.085868884 -0.035779165 0.13347644 -10.782217 0 643600 -10.782217 -10.782217 -0.0086534465 0.04604713 -0.026782239 -0.045225231 -10.782217 0 643700 -10.782217 -10.782217 0.002771186 -0.0011117333 0.018044404 -0.0086191123 -10.782217 0 643800 -10.782217 -10.782217 -0.00017187224 -0.00021934413 -0.00014781898 -0.00014845362 -10.782217 0 643900 -10.782217 -10.782217 2.9745736e-07 -8.4673595e-06 -1.9063947e-05 2.8423679e-05 -10.782217 0 643995 -10.782217 -10.782217 -2.2229201e-08 -3.6376277e-08 -2.044094e-08 -9.8703843e-09 -10.782217 0 Loop time of 4.23907 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7821435463 -10.7822172095 -10.7822172095 Force two-norm initial, final = 0.0318341 3.39491e-09 Force max component initial, final = 0.0310692 7.31687e-10 Final line search alpha, max atom move = 0.5 3.65844e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.689 | 3.689 | 3.689 | 0.0 | 87.02 Neigh | 0.0032828 | 0.0032828 | 0.0032828 | 0.0 | 0.08 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 4.82 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.03 Other | | 0.3409 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 643995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643995 -10.785201 -10.785201 -4.6522085 1.9658507 0.0027974117 -15.925274 -10.785201 0 644000 -10.785293 -10.785293 1.2245236 1.7470947 2.0639684 -0.13749246 -10.785293 0 644100 -10.785338 -10.785338 0.40234186 0.65269209 -0.11223873 0.66657222 -10.785338 0 644200 -10.785339 -10.785339 -0.033815589 -0.018289265 -0.041274696 -0.041882806 -10.785339 0 644300 -10.785339 -10.785339 -0.0023456418 -0.010216739 0.0019285422 0.0012512714 -10.785339 0 644400 -10.785339 -10.785339 0.0016631974 0.0029054004 0.00032041723 0.0017637746 -10.785339 0 644449 -10.785339 -10.785339 -0.00022900869 0.00050386241 -0.0011784278 -1.2460633e-05 -10.785339 0 Loop time of 2.73197 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 = -10.7852011683 -10.7853389161 -10.7853389161 Force two-norm initial, final = 0.043188 3.42189e-06 Force max component initial, final = 0.0419931 3.10667e-06 Final line search alpha, max atom move = 1 3.10667e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3196 | 2.3196 | 2.3196 | 0.0 | 84.91 Neigh | 0.027823 | 0.027823 | 0.027823 | 0.0 | 1.02 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 3.44 Output | 0.020486 | 0.020486 | 0.020486 | 0.0 | 0.75 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.2691 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644449 -10.789173 -10.789173 -5.7611065 2.7767303 -0.019420919 -20.040629 -10.789173 0 644500 -10.789383 -10.789383 -0.088037186 -0.72100845 -0.67108384 1.1279807 -10.789383 0 644600 -10.789392 -10.789392 -0.47987315 -0.085493463 -0.63244701 -0.72167899 -10.789392 0 644700 -10.789395 -10.789395 -0.20754561 -0.23713463 -0.072499864 -0.31300235 -10.789395 0 644800 -10.789395 -10.789395 0.024126856 -0.017276902 0.046720584 0.042936887 -10.789395 0 644900 -10.789395 -10.789395 -0.0032631735 0.012286854 0.072850711 -0.094927086 -10.789395 0 645000 -10.789395 -10.789395 -0.00077854875 -0.0006371323 -0.00090003796 -0.000798476 -10.789395 0 645100 -10.789395 -10.789395 1.4534668e-05 6.7790995e-05 -5.4201553e-05 3.0014563e-05 -10.789395 0 645159 -10.789395 -10.789395 9.3823123e-07 -1.4294211e-08 1.3673297e-06 1.4616582e-06 -10.789395 0 Loop time of 4.28757 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.789172533 -10.789395099 -10.789395099 Force two-norm initial, final = 0.0544523 6.55466e-08 Force max component initial, final = 0.0528313 1.47313e-08 Final line search alpha, max atom move = 0.5 7.36565e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3394 | 3.3394 | 3.3394 | 0.0 | 77.89 Neigh | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.50 Comm | 0.24127 | 0.24127 | 0.24127 | 0.0 | 5.63 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.03 Other | | 0.6837 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645159 -10.794093 -10.794093 -7.1166208 3.1729294 -0.10772491 -24.415067 -10.794093 0 645200 -10.794401 -10.794401 1.312266 1.2914434 2.8264644 -0.18110989 -10.794401 0 645300 -10.794417 -10.794417 -0.24870262 -0.80820477 0.072124853 -0.010027961 -10.794417 0 645400 -10.794422 -10.794422 0.29170735 0.45578167 0.050947672 0.3683927 -10.794422 0 645500 -10.794424 -10.794424 -0.15021982 0.06647687 -0.15995578 -0.35718054 -10.794424 0 645600 -10.794426 -10.794426 0.071341619 0.012939623 0.11786465 0.083220588 -10.794426 0 645700 -10.794426 -10.794426 -0.013972514 -0.0012902143 8.4890268e-05 -0.040712217 -10.794426 0 645800 -10.794426 -10.794426 -8.9293548e-05 0.00023912764 -5.7150773e-05 -0.00044985752 -10.794426 0 645838 -10.794426 -10.794426 1.8850423e-07 -1.0452459e-05 1.3323914e-05 -2.3059427e-06 -10.794426 0 Loop time of 4.12602 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7940926322 -10.7944262551 -10.7944262551 Force two-norm initial, final = 0.0662398 1.17631e-07 Force max component initial, final = 0.0643427 3.51016e-08 Final line search alpha, max atom move = 1 3.51016e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5208 | 3.5208 | 3.5208 | 0.0 | 85.33 Neigh | 0.02894 | 0.02894 | 0.02894 | 0.0 | 0.70 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 3.06 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.53 Other | | 0.428 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645838 -10.800001 -10.800001 -8.7111159 2.9329396 -0.19024637 -28.876041 -10.800001 0 645900 -10.800431 -10.800431 -0.094889172 1.9351049 -0.059256972 -2.1605154 -10.800431 0 646000 -10.800457 -10.800457 0.80143074 0.98940903 0.90214345 0.51273975 -10.800457 0 646100 -10.800466 -10.800466 -0.1171008 -0.0027602341 -0.26802826 -0.080513902 -10.800466 0 646200 -10.800468 -10.800468 0.098095848 0.18068626 0.13018811 -0.016586828 -10.800468 0 646300 -10.800468 -10.800468 -0.02713201 -0.035540358 -0.040031734 -0.005823937 -10.800468 0 646400 -10.800468 -10.800468 0.0068031905 -0.0047228237 -0.0041042762 0.029236671 -10.800468 0 646500 -10.800468 -10.800468 0.023062959 0.031618075 0.028640426 0.0089303762 -10.800468 0 646600 -10.800468 -10.800468 0.00027796011 0.0001735522 0.0001407908 0.00051953733 -10.800468 0 646700 -10.800468 -10.800468 0.00015271167 -0.00030167155 0.00036835069 0.00039145588 -10.800468 0 646800 -10.800468 -10.800468 -1.1080186e-06 -9.5961183e-07 7.7261945e-08 -2.4417061e-06 -10.800468 0 646807 -10.800468 -10.800468 -2.477112e-06 4.3996532e-06 -7.9141708e-06 -3.9168184e-06 -10.800468 0 Loop time of 6.00443 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8000006117 -10.8004680246 -10.8004680246 Force two-norm initial, final = 0.0780592 2.60269e-08 Force max component initial, final = 0.0760693 2.08402e-08 Final line search alpha, max atom move = 1 2.08402e-08 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0695 | 5.0695 | 5.0695 | 0.0 | 84.43 Neigh | 0.19608 | 0.19608 | 0.19608 | 0.0 | 3.27 Comm | 0.27755 | 0.27755 | 0.27755 | 0.0 | 4.62 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.37 Other | | 0.4387 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 646807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646807 -10.806886 -10.806886 -10.011642 2.5840756 -0.055969843 -32.563031 -10.806886 0 646900 -10.80748 -10.80748 0.24365301 -0.11567274 1.2207341 -0.37410234 -10.80748 0 647000 -10.807485 -10.807485 -0.031012358 -0.016913775 -0.022006561 -0.054116738 -10.807485 0 647100 -10.807485 -10.807485 -0.030896155 0.0087281025 -0.065408329 -0.036008237 -10.807485 0 647200 -10.807485 -10.807485 -0.0028420662 -0.0064972613 -0.0083573691 0.0063284318 -10.807485 0 647300 -10.807485 -10.807485 -0.0021938145 0.00093922727 -0.0027111022 -0.0048095686 -10.807485 0 647400 -10.807485 -10.807485 0.0014183727 0.0016262659 0.0015605162 0.0010683359 -10.807485 0 647500 -10.807485 -10.807485 -2.7827078e-05 -6.3858845e-05 -0.00010234568 8.2723294e-05 -10.807485 0 647514 -10.807485 -10.807485 6.5327985e-08 5.3433704e-07 -4.9282667e-07 1.5447358e-07 -10.807485 0 Loop time of 4.43569 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8068858916 -10.8074853447 -10.8074853447 Force two-norm initial, final = 0.0878462 6.77752e-08 Force max component initial, final = 0.0857421 1.60336e-08 Final line search alpha, max atom move = 0.5 8.01678e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6182 | 3.6182 | 3.6182 | 0.0 | 81.57 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 3.73 Comm | 0.20722 | 0.20722 | 0.20722 | 0.0 | 4.67 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.4432 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 57 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 : 647514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647514 -10.814623 -10.814623 -10.865952 2.299421 0.22378864 -35.121067 -10.814623 0 647600 -10.8153 -10.8153 -0.22847922 -0.57759327 -1.6371283 1.5292839 -10.8153 0 647700 -10.815331 -10.815331 -0.0010137184 -0.0051407907 0.082341437 -0.080241802 -10.815331 0 647800 -10.815331 -10.815331 -0.010282959 0.0038062811 -0.0057180081 -0.028937149 -10.815331 0 647900 -10.815331 -10.815331 0.0027301051 -0.010823304 0.020863369 -0.00184975 -10.815331 0 648000 -10.815331 -10.815331 0.0001353514 -0.0004008693 -0.00056920952 0.001376133 -10.815331 0 648100 -10.815331 -10.815331 2.5685968e-05 0.00095294076 -0.00080818986 -6.7692993e-05 -10.815331 0 648200 -10.815331 -10.815331 2.0118627e-05 -5.3687761e-06 0.0001025154 -3.6790747e-05 -10.815331 0 648214 -10.815331 -10.815331 1.6429337e-05 4.3771969e-05 5.8338236e-07 4.9326598e-06 -10.815331 0 Loop time of 4.3805 on 1 procs for 700 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 = -10.8146232183 -10.8153310454 -10.8153310454 Force two-norm initial, final = 0.0946751 1.47496e-07 Force max component initial, final = 0.09243 1.15121e-07 Final line search alpha, max atom move = 1 1.15121e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5911 | 3.5911 | 3.5911 | 0.0 | 81.98 Neigh | 0.16749 | 0.16749 | 0.16749 | 0.0 | 3.82 Comm | 0.16168 | 0.16168 | 0.16168 | 0.0 | 3.69 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.03 Other | | 0.4586 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648214 -10.822956 -10.822956 -11.398567 1.563854 0.63678331 -36.396337 -10.822956 0 648300 -10.823706 -10.823706 0.56650059 -0.28643805 -0.16937477 2.1553146 -10.823706 0 648400 -10.823728 -10.823728 -0.18736467 -0.25186922 0.027119131 -0.33734391 -10.823728 0 648500 -10.823728 -10.823728 -0.023836413 -0.076499195 0.11429486 -0.1093049 -10.823728 0 648600 -10.823728 -10.823728 0.009267444 0.0068295656 0.019753408 0.0012193581 -10.823728 0 648700 -10.823728 -10.823728 0.001292149 0.0022065761 0.00088846682 0.00078140408 -10.823728 0 648800 -10.823728 -10.823728 0.0021812856 0.0031682593 0.00064368677 0.0027319107 -10.823728 0 648900 -10.823728 -10.823728 9.0763996e-05 9.225145e-05 -4.9216245e-05 0.00022925678 -10.823728 0 649000 -10.823728 -10.823728 1.5837337e-05 2.6293909e-05 -4.8413285e-06 2.6059431e-05 -10.823728 0 649100 -10.823728 -10.823728 5.3778812e-07 6.7468936e-07 6.4367621e-07 2.9499878e-07 -10.823728 0 649199 -10.823728 -10.823728 9.4863305e-09 1.3143118e-08 4.407376e-09 1.0908497e-08 -10.823728 0 Loop time of 6.05802 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8229557818 -10.8237280706 -10.8237280706 Force two-norm initial, final = 0.0980333 5.89308e-11 Force max component initial, final = 0.0957346 3.45474e-11 Final line search alpha, max atom move = 1 3.45474e-11 Iterations, force evaluations = 985 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0633 | 5.0633 | 5.0633 | 0.0 | 83.58 Neigh | 0.1409 | 0.1409 | 0.1409 | 0.0 | 2.33 Comm | 0.27293 | 0.27293 | 0.27293 | 0.0 | 4.51 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.018249 | 0.018249 | 0.018249 | 0.0 | 0.30 Other | | 0.5624 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 649199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649199 -10.831465 -10.831465 -11.365762 0.37784106 1.3541168 -35.829244 -10.831465 0 649200 -10.831494 -10.831494 5.2891523 7.6798712 7.7225597 0.46502603 -10.831494 0 649300 -10.832219 -10.832219 -0.19776277 -0.2024634 -0.16668003 -0.22414487 -10.832219 0 649400 -10.832222 -10.832222 0.06032842 0.14524656 -0.019220576 0.054959279 -10.832222 0 649500 -10.832222 -10.832222 0.00027186342 -0.069211359 0.036919198 0.033107751 -10.832222 0 649600 -10.832223 -10.832223 0.031896844 0.054510352 0.037898051 0.0032821289 -10.832223 0 649700 -10.832223 -10.832223 -0.0040346632 0.0060464274 -0.00054432749 -0.01760609 -10.832223 0 649800 -10.832223 -10.832223 -0.0066963987 -0.0053512362 -0.0058074553 -0.0089305046 -10.832223 0 649900 -10.832223 -10.832223 -0.0046009732 -0.0082700235 -0.0054120098 -0.00012088635 -10.832223 0 650000 -10.832223 -10.832223 -0.00080138262 -0.00059219144 -0.00083404638 -0.00097791004 -10.832223 0 650003 -10.832223 -10.832223 -8.1449867e-07 -2.0670324e-05 1.9684147e-05 -1.4573187e-06 -10.832223 0 Loop time of 4.92686 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8314650839 -10.8322228095 -10.8322228095 Force two-norm initial, final = 0.0964975 3.8668e-07 Force max component initial, final = 0.0941918 9.26399e-08 Final line search alpha, max atom move = 0.5 4.632e-08 Iterations, force evaluations = 804 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0886 | 4.0886 | 4.0886 | 0.0 | 82.99 Neigh | 0.10117 | 0.10117 | 0.10117 | 0.0 | 2.05 Comm | 0.22995 | 0.22995 | 0.22995 | 0.0 | 4.67 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.42 Modify | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.45 Other | | 0.4646 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 650003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650003 -10.839501 -10.839501 -10.376551 -1.1358598 2.5554235 -32.549216 -10.839501 0 650100 -10.840131 -10.840131 -0.24078074 -0.93659582 -0.96846787 1.1827215 -10.840131 0 650200 -10.840132 -10.840132 0.016403825 0.22736027 -0.02275121 -0.15539758 -10.840132 0 650300 -10.840132 -10.840132 -0.0088885627 -0.010915451 -0.029844747 0.01409451 -10.840132 0 650400 -10.840132 -10.840132 -0.00065125211 -3.0921593e-05 -0.0011489764 -0.00077385835 -10.840132 0 650500 -10.840132 -10.840132 0.0019125258 -0.00069655509 0.0088470031 -0.0024128706 -10.840132 0 650600 -10.840132 -10.840132 4.4436795e-05 -9.3603435e-05 0.00028536604 -5.8452219e-05 -10.840132 0 650700 -10.840132 -10.840132 -6.750432e-05 -1.9367015e-05 -0.00018643539 3.289448e-06 -10.840132 0 650709 -10.840132 -10.840132 -7.0749005e-08 9.4769609e-07 -1.1881973e-07 -1.0411234e-06 -10.840132 0 Loop time of 4.35916 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8395011715 -10.8401324214 -10.8401324214 Force two-norm initial, final = 0.08794 9.96473e-08 Force max component initial, final = 0.0855247 2.20037e-08 Final line search alpha, max atom move = 0.5 1.10018e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5792 | 3.5792 | 3.5792 | 0.0 | 82.11 Neigh | 0.084929 | 0.084929 | 0.084929 | 0.0 | 1.95 Comm | 0.20142 | 0.20142 | 0.20142 | 0.0 | 4.62 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.50 Other | | 0.4715 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 29 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 : 650709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650709 -10.846202 -10.846202 -8.3531212 -3.0267633 4.1382582 -26.170858 -10.846202 0 650800 -10.846592 -10.846592 -0.51153248 -0.89521846 0.69636217 -1.3357411 -10.846592 0 650900 -10.846608 -10.846608 0.14962961 -0.51348105 1.007213 -0.044843141 -10.846608 0 651000 -10.846612 -10.846612 -0.046161538 0.13800177 -0.24513508 -0.031351307 -10.846612 0 651100 -10.846614 -10.846614 -0.060517326 -0.060357256 -0.079251017 -0.041943706 -10.846614 0 651200 -10.846614 -10.846614 -0.0036346202 -0.0021338816 -0.0021131116 -0.0066568674 -10.846614 0 651300 -10.846614 -10.846614 -0.0010488116 -0.0009503522 -0.0011831957 -0.001012887 -10.846614 0 Loop time of 3.71748 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 = -10.8462020504 -10.8466140581 -10.8466140581 Force two-norm initial, final = 0.0717799 4.99346e-06 Force max component initial, final = 0.0687346 3.10626e-06 Final line search alpha, max atom move = 1 3.10626e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2408 | 3.2408 | 3.2408 | 0.0 | 87.18 Neigh | 0.062761 | 0.062761 | 0.062761 | 0.0 | 1.69 Comm | 0.083936 | 0.083936 | 0.083936 | 0.0 | 2.26 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.03 Other | | 0.3287 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651300 -10.850713 -10.850713 -5.40381 -5.0927278 5.9106106 -17.029313 -10.850713 0 651400 -10.850891 -10.850891 -0.37098407 -0.22880419 -0.44711041 -0.4370376 -10.850891 0 651500 -10.850891 -10.850891 0.079010796 0.033841794 0.067168206 0.13602239 -10.850891 0 651600 -10.850891 -10.850891 -0.026296836 -0.032810146 -0.00937989 -0.036700471 -10.850891 0 651700 -10.850891 -10.850891 -0.0028730871 -0.0012460697 0.00056119634 -0.0079343879 -10.850891 0 651800 -10.850891 -10.850891 -0.00026115554 -9.9217584e-05 0.006339584 -0.007023833 -10.850891 0 651900 -10.850891 -10.850891 0.00069288712 0.0025534099 0.0022120742 -0.0026868227 -10.850891 0 652000 -10.850891 -10.850891 0.00059201254 0.0010731819 0.00060833951 9.4516184e-05 -10.850891 0 652012 -10.850891 -10.850891 1.9234463e-05 1.8591104e-05 2.3373671e-05 1.5738614e-05 -10.850891 0 Loop time of 4.33137 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8507125911 -10.8508913149 -10.8508913149 Force two-norm initial, final = 0.0502919 4.27477e-07 Force max component initial, final = 0.0447103 8.26941e-08 Final line search alpha, max atom move = 0.5 4.1347e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6755 | 3.6755 | 3.6755 | 0.0 | 84.86 Neigh | 0.042221 | 0.042221 | 0.042221 | 0.0 | 0.97 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 4.07 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.03 Other | | 0.4355 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 652012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652012 -10.852514 -10.852514 -1.9489607 -7.0025615 7.5494966 -6.3938173 -10.852514 0 652100 -10.852546 -10.852546 -0.0075533379 0.040570926 -0.14294912 0.07971818 -10.852546 0 652200 -10.852546 -10.852546 0.010332907 -0.024126529 -0.0065416404 0.061666889 -10.852546 0 652300 -10.852546 -10.852546 -0.063472392 -0.11843585 -0.027900969 -0.044080351 -10.852546 0 652400 -10.852546 -10.852546 -0.0029690248 -0.00043377643 -0.0055609076 -0.0029123905 -10.852546 0 652500 -10.852546 -10.852546 -0.0001732548 -0.00026795098 -2.8880693e-05 -0.00022293274 -10.852546 0 652600 -10.852546 -10.852546 -1.0149257e-06 -3.6252468e-07 -1.3421332e-06 -1.3401193e-06 -10.852546 0 652638 -10.852546 -10.852546 -1.3696564e-07 -7.0173676e-07 -5.4168707e-07 8.3252691e-07 -10.852546 0 Loop time of 3.83594 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 = -10.8525136844 -10.8525463142 -10.8525463142 Force two-norm initial, final = 0.0321172 3.57363e-09 Force max component initial, final = 0.019817 2.18542e-09 Final line search alpha, max atom move = 1 2.18542e-09 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3162 | 3.3162 | 3.3162 | 0.0 | 86.45 Neigh | 0.024329 | 0.024329 | 0.024329 | 0.0 | 0.63 Comm | 0.16088 | 0.16088 | 0.16088 | 0.0 | 4.19 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.03 Other | | 0.3331 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 652638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652638 -10.851672 -10.851672 1.3720663 -8.4246083 8.6796122 3.861195 -10.851672 0 652700 -10.851688 -10.851688 -0.14991661 -0.10732775 -0.11377547 -0.22864661 -10.851688 0 652800 -10.851689 -10.851689 -0.086398482 -0.1555465 -0.081654221 -0.021994726 -10.851689 0 652900 -10.851689 -10.851689 -0.027933865 0.048729764 -0.060005501 -0.072525859 -10.851689 0 653000 -10.851689 -10.851689 -0.067216416 -0.056585929 0.057156423 -0.20221974 -10.851689 0 653100 -10.851689 -10.851689 0.014072806 0.011975482 -0.030030828 0.060273764 -10.851689 0 653200 -10.851689 -10.851689 -0.0013059603 0.00014878217 0.0093421358 -0.013408799 -10.851689 0 653300 -10.851689 -10.851689 -0.00020772664 -0.00051233289 -0.0015256888 0.0014148418 -10.851689 0 653400 -10.851689 -10.851689 -0.00043343415 0.00014666901 -0.0012194681 -0.00022750342 -10.851689 0 653439 -10.851689 -10.851689 4.6817925e-05 -0.00015963202 -4.8342599e-05 0.00034842839 -10.851689 0 Loop time of 4.79585 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8516722852 -10.8516892233 -10.8516892233 Force two-norm initial, final = 0.0334503 1.25653e-06 Force max component initial, final = 0.0227819 9.14528e-07 Final line search alpha, max atom move = 1 9.14528e-07 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2161 | 4.2161 | 4.2161 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1705 | 0.1705 | 0.1705 | 0.0 | 3.56 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.03 Other | | 0.4074 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653439 -10.848792 -10.848792 4.0293954 -9.1011547 9.0512996 12.138041 -10.848792 0 653500 -10.848878 -10.848878 0.055820465 -0.16117396 0.14174969 0.18688567 -10.848878 0 653600 -10.848879 -10.848879 0.018560235 -0.07836034 0.041015803 0.093025244 -10.848879 0 653700 -10.848879 -10.848879 0.0071166227 0.01177455 0.018868911 -0.0092935926 -10.848879 0 653800 -10.848879 -10.848879 -5.7655875e-05 -0.0015426506 -0.0013485961 0.002718279 -10.848879 0 653872 -10.848879 -10.848879 -5.3750833e-05 8.5315486e-05 -0.00013220401 -0.00011436398 -10.848879 0 Loop time of 2.60678 on 1 procs for 433 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 = -10.8487921978 -10.8488791878 -10.8488791878 Force two-norm initial, final = 0.0469745 8.36891e-07 Force max component initial, final = 0.031861 3.47001e-07 Final line search alpha, max atom move = 1 3.47001e-07 Iterations, force evaluations = 433 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3417 | 2.3417 | 2.3417 | 0.0 | 89.83 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.91 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 0.59 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.03 Other | | 0.225 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 653872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653872 -10.844722 -10.844722 5.5806594 -9.3057331 8.6553759 17.392335 -10.844722 0 653900 -10.844867 -10.844867 0.43591059 -0.0074450836 1.0030775 0.3120994 -10.844867 0 654000 -10.844886 -10.844886 -0.045555489 -0.019164297 -0.050533351 -0.066968818 -10.844886 0 654100 -10.844886 -10.844886 -0.085219878 -0.17062751 -0.022312024 -0.062720098 -10.844886 0 654200 -10.844886 -10.844886 -0.019536136 -0.019484918 -0.031289012 -0.0078344776 -10.844886 0 654300 -10.844886 -10.844886 -0.0030886844 -0.0079486761 -0.0021992906 0.00088191351 -10.844886 0 654400 -10.844886 -10.844886 -0.00019926394 -0.00024974808 0.00020926115 -0.0005573049 -10.844886 0 654500 -10.844886 -10.844886 -0.00014338267 -0.00015511755 -0.00021957496 -5.5455518e-05 -10.844886 0 654514 -10.844886 -10.844886 -0.00029363014 -0.00068033252 -0.00040947245 0.00020891454 -10.844886 0 Loop time of 3.91673 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8447220343 -10.8448864367 -10.8448864367 Force two-norm initial, final = 0.0575226 2.17118e-06 Force max component initial, final = 0.0456592 1.78681e-06 Final line search alpha, max atom move = 1 1.78681e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.304 | 3.304 | 3.304 | 0.0 | 84.36 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.63 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 2.68 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.45 Other | | 0.4653 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 654514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654514 -10.840274 -10.840274 6.1482403 -8.8384019 7.7872503 19.495873 -10.840274 0 654600 -10.840473 -10.840473 -1.3400177 -2.5774378 -0.37754025 -1.065075 -10.840473 0 654700 -10.840475 -10.840475 0.034665209 0.0034379536 -0.035412098 0.13596977 -10.840475 0 654800 -10.840475 -10.840475 0.020043598 0.029985509 -0.010822779 0.040968064 -10.840475 0 654900 -10.840475 -10.840475 -0.0004327144 -0.0002375958 9.7357727e-06 -0.0010702832 -10.840475 0 655000 -10.840475 -10.840475 1.3737071e-06 -0.00035043514 -0.00012586055 0.00048041681 -10.840475 0 655032 -10.840475 -10.840475 0.00025779292 0.00017035259 0.00017280585 0.00043022033 -10.840475 0 Loop time of 3.17936 on 1 procs for 518 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 = -10.8402744394 -10.8404746438 -10.8404746438 Force two-norm initial, final = 0.0609404 1.29798e-06 Force max component initial, final = 0.0511916 1.12957e-06 Final line search alpha, max atom move = 1 1.12957e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7612 | 2.7612 | 2.7612 | 0.0 | 86.85 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 0.72 Comm | 0.16184 | 0.16184 | 0.16184 | 0.0 | 5.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.03 Other | | 0.2324 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 655032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655032 -10.836067 -10.836067 5.9065894 -7.8449786 6.5509833 19.013764 -10.836067 0 655100 -10.836251 -10.836251 -0.62173948 -0.95723 -0.55489051 -0.35309793 -10.836251 0 655200 -10.836255 -10.836255 -0.027035416 -0.04084347 -0.003938444 -0.036324333 -10.836255 0 655300 -10.836255 -10.836255 -0.0081118584 -0.00087656916 -0.0075943104 -0.015864696 -10.836255 0 655400 -10.836255 -10.836255 0.0065538643 0.0072778403 0.0066457229 0.0057380298 -10.836255 0 655500 -10.836255 -10.836255 -0.0011120102 -0.0013746265 -0.0012881751 -0.00067322895 -10.836255 0 655600 -10.836255 -10.836255 0.00064219407 0.00080633437 0.00099207466 0.00012817319 -10.836255 0 655648 -10.836255 -10.836255 0.00028551933 2.9105961e-05 -0.00046104503 0.001288497 -10.836255 0 Loop time of 3.72859 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 = -10.8360673362 -10.8362549718 -10.8362549718 Force two-norm initial, final = 0.0578055 3.6212e-06 Force max component initial, final = 0.0499369 3.38381e-06 Final line search alpha, max atom move = 1 3.38381e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2474 | 3.2474 | 3.2474 | 0.0 | 87.10 Neigh | 0.023832 | 0.023832 | 0.023832 | 0.0 | 0.64 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 3.33 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.03 Other | | 0.3318 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 655648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655648 -10.832503 -10.832503 5.1973116 -6.2725502 5.15054 16.713945 -10.832503 0 655700 -10.832644 -10.832644 -0.4421231 0.52044527 -0.76368774 -1.0831268 -10.832644 0 655800 -10.832647 -10.832647 -0.18991523 -0.34659908 -0.12997752 -0.093169081 -10.832647 0 655900 -10.832647 -10.832647 0.013824293 0.026791126 -0.0030907135 0.017772467 -10.832647 0 656000 -10.832647 -10.832647 0.0046520758 0.0015284655 0.0079907652 0.0044369968 -10.832647 0 656100 -10.832647 -10.832647 0.0013636482 0.00043438581 -0.0010090001 0.0046655588 -10.832647 0 656200 -10.832647 -10.832647 0.0028005806 0.0039115597 0.0077530227 -0.0032628406 -10.832647 0 656300 -10.832647 -10.832647 -0.00095701188 -0.0002759003 -0.00091068772 -0.0016844476 -10.832647 0 656400 -10.832647 -10.832647 -0.00057480598 -0.0012882036 -0.00017070256 -0.00026551182 -10.832647 0 656500 -10.832647 -10.832647 -0.00020052561 -0.00038722859 -9.3528089e-05 -0.00012082016 -10.832647 0 656600 -10.832647 -10.832647 -2.3164159e-05 -2.5699456e-05 -2.748274e-05 -1.6310281e-05 -10.832647 0 656700 -10.832647 -10.832647 -2.5306448e-05 1.6871892e-05 -5.4990152e-05 -3.7801086e-05 -10.832647 0 656715 -10.832647 -10.832647 5.9790424e-06 6.1427495e-06 5.5041421e-06 6.2902355e-06 -10.832647 0 Loop time of 6.43357 on 1 procs for 1067 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8325029949 -10.8326471471 -10.8326471471 Force two-norm initial, final = 0.0497889 4.71851e-08 Force max component initial, final = 0.0439065 1.65232e-08 Final line search alpha, max atom move = 0.5 8.26158e-09 Iterations, force evaluations = 1067 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4941 | 5.4941 | 5.4941 | 0.0 | 85.40 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.39 Comm | 0.19746 | 0.19746 | 0.19746 | 0.0 | 3.07 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.018406 | 0.018406 | 0.018406 | 0.0 | 0.29 Other | | 0.6983 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 656715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656715 -10.829804 -10.829804 4.1762705 -4.3607198 3.7920375 13.097494 -10.829804 0 656800 -10.829893 -10.829893 0.027333587 0.010545691 0.028686089 0.04276898 -10.829893 0 656900 -10.829894 -10.829894 0.014487185 0.0091818278 0.022006787 0.012272939 -10.829894 0 657000 -10.829894 -10.829894 -0.02418963 0.0074571436 -0.060205685 -0.019820348 -10.829894 0 657100 -10.829894 -10.829894 0.00081227607 -0.00024153543 -0.00027467682 0.0029530405 -10.829894 0 657200 -10.829894 -10.829894 -0.0004544541 0.00053378549 -0.0015604677 -0.00033668005 -10.829894 0 657300 -10.829894 -10.829894 -0.00028299631 0.00010765426 -0.00047284034 -0.00048380285 -10.829894 0 657354 -10.829894 -10.829894 0.0002202224 0.00028592359 0.00038676194 -1.201833e-05 -10.829894 0 Loop time of 3.85656 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8298036822 -10.8298935948 -10.8298935948 Force two-norm initial, final = 0.0384 1.2719e-06 Force max component initial, final = 0.0344133 1.01634e-06 Final line search alpha, max atom move = 1 1.01634e-06 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3397 | 3.3397 | 3.3397 | 0.0 | 86.60 Neigh | 0.0043788 | 0.0043788 | 0.0043788 | 0.0 | 0.11 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 4.19 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.56 Other | | 0.3293 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 657354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657354 -10.828066 -10.828066 2.7843571 -2.6358332 2.4560256 8.5328788 -10.828066 0 657400 -10.828105 -10.828105 -0.12336425 -0.17821117 0.1629173 -0.35479888 -10.828105 0 657500 -10.828106 -10.828106 0.15333952 0.34908676 0.10292651 0.0080052756 -10.828106 0 657600 -10.828107 -10.828107 0.069563335 0.10240314 0.015946215 0.090340653 -10.828107 0 657700 -10.828107 -10.828107 0.016917028 -0.031684033 0.038756423 0.043678694 -10.828107 0 657800 -10.828107 -10.828107 -0.00034630736 -0.0041298407 0.0010939843 0.0019969343 -10.828107 0 657900 -10.828107 -10.828107 -0.00010384863 -0.00059483896 -0.0012043051 0.0014875982 -10.828107 0 658000 -10.828107 -10.828107 -1.3155181e-06 1.0664863e-05 -1.4937164e-05 3.2574632e-07 -10.828107 0 658061 -10.828107 -10.828107 4.8869461e-09 2.765974e-08 9.9111993e-09 -2.2910101e-08 -10.828107 0 Loop time of 4.25468 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8280658922 -10.8281067405 -10.8281067405 Force two-norm initial, final = 0.0248977 3.49513e-09 Force max component initial, final = 0.0224236 6.84765e-10 Final line search alpha, max atom move = 0.5 3.42382e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6787 | 3.6787 | 3.6787 | 0.0 | 86.46 Neigh | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.49 Comm | 0.17596 | 0.17596 | 0.17596 | 0.0 | 4.14 Output | 0.02057 | 0.02057 | 0.02057 | 0.0 | 0.48 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.03 Other | | 0.3573 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 658061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658061 -10.827305 -10.827305 1.1543938 -1.3495611 1.1373302 3.6754125 -10.827305 0 658100 -10.827314 -10.827314 -0.053288446 -0.066110915 -0.035714476 -0.058039947 -10.827314 0 658200 -10.827314 -10.827314 0.016948296 0.026007652 0.0066962754 0.01814096 -10.827314 0 658300 -10.827314 -10.827314 0.0048126562 0.0018935824 0.0074536541 0.0050907321 -10.827314 0 658400 -10.827314 -10.827314 0.00014117504 -5.8907845e-05 -3.2937682e-05 0.00051537066 -10.827314 0 658479 -10.827314 -10.827314 -0.00031820758 -0.001012214 0.00040076687 -0.00034317559 -10.827314 0 Loop time of 2.5235 on 1 procs for 418 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 = -10.8273047437 -10.8273142162 -10.8273142162 Force two-norm initial, final = 0.0110227 3.00654e-06 Force max component initial, final = 0.00965973 2.66048e-06 Final line search alpha, max atom move = 1 2.66048e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1597 | 2.1597 | 2.1597 | 0.0 | 85.58 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Comm | 0.055562 | 0.055562 | 0.055562 | 0.0 | 2.20 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.84 Other | | 0.2859 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658479 -10.827516 -10.827516 -0.41676832 -0.16439294 -0.12742966 -0.95848236 -10.827516 0 658500 -10.827517 -10.827517 -0.00059176109 0.30576103 -0.15758178 -0.14995453 -10.827517 0 658600 -10.827517 -10.827517 -0.0086289181 -0.0073858946 -0.010665855 -0.0078350045 -10.827517 0 658700 -10.827517 -10.827517 -0.00046350834 -0.0019206297 -0.00020914521 0.00073924988 -10.827517 0 658800 -10.827517 -10.827517 0.00013681093 -0.00056144086 0.00015732408 0.00081454956 -10.827517 0 658844 -10.827517 -10.827517 8.6851238e-07 -6.331281e-06 5.2417039e-06 3.6951143e-06 -10.827517 0 Loop time of 2.17239 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8275157812 -10.8275168379 -10.8275168379 Force two-norm initial, final = 0.00269924 1.74733e-07 Force max component initial, final = 0.00251921 4.45272e-08 Final line search alpha, max atom move = 0.5 2.22636e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069966 | 0.069966 | 0.069966 | 0.0 | 3.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.2556 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 658844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658844 -10.828689 -10.828689 -1.8328663 1.1265293 -1.3536925 -5.2714357 -10.828689 0 658900 -10.828703 -10.828703 -0.0014420431 0.0022039878 0.027825385 -0.034355502 -10.828703 0 659000 -10.828704 -10.828704 0.0028122183 -0.0031750087 -0.0028421752 0.014453839 -10.828704 0 659100 -10.828704 -10.828704 0.0061766004 0.011452871 0.020369953 -0.013293023 -10.828704 0 659200 -10.828704 -10.828704 0.00046116156 0.00046182964 0.00045817663 0.00046347841 -10.828704 0 659300 -10.828704 -10.828704 -0.00024227127 -0.00065417985 0.00022120583 -0.00029383979 -10.828704 0 659400 -10.828704 -10.828704 -0.00029755086 -0.00020635174 -0.00039611674 -0.00029018409 -10.828704 0 659500 -10.828704 -10.828704 -8.0253199e-06 -2.2814761e-06 -1.4767683e-05 -7.026801e-06 -10.828704 0 659548 -10.828704 -10.828704 -4.1651691e-07 -2.5983386e-06 1.9354312e-06 -5.866433e-07 -10.828704 0 Loop time of 4.22198 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8286889643 -10.8287035312 -10.8287035312 Force two-norm initial, final = 0.0149115 1.1489e-08 Force max component initial, final = 0.0138549 6.82858e-09 Final line search alpha, max atom move = 0.5 3.41429e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5789 | 3.5789 | 3.5789 | 0.0 | 84.77 Neigh | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.05 Comm | 0.086128 | 0.086128 | 0.086128 | 0.0 | 2.04 Output | 0.020635 | 0.020635 | 0.020635 | 0.0 | 0.49 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.03 Other | | 0.5328 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 659548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659548 -10.830799 -10.830799 -3.0341785 2.6780085 -2.5503014 -9.2302426 -10.830799 0 659600 -10.830844 -10.830844 -0.04417781 -0.16915588 -0.21514975 0.2517722 -10.830844 0 659700 -10.830845 -10.830845 0.0095322194 0.041536849 -0.050922725 0.037982534 -10.830845 0 659800 -10.830845 -10.830845 -0.0029500416 -0.01490031 0.010840789 -0.0047906034 -10.830845 0 659900 -10.830845 -10.830845 0.0011889462 0.0030370423 -0.00095278881 0.001482585 -10.830845 0 660000 -10.830845 -10.830845 0.00070616017 0.00079610096 0.0015579441 -0.0002355645 -10.830845 0 660093 -10.830845 -10.830845 -6.0623064e-06 1.1395709e-05 2.9621387e-06 -3.2544767e-05 -10.830845 0 Loop time of 3.28368 on 1 procs for 545 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 = -10.8307986515 -10.8308450573 -10.8308450573 Force two-norm initial, final = 0.0266853 1.23787e-07 Force max component initial, final = 0.024258 8.55326e-08 Final line search alpha, max atom move = 1 8.55326e-08 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7691 | 2.7691 | 2.7691 | 0.0 | 84.33 Neigh | 0.04327 | 0.04327 | 0.04327 | 0.0 | 1.32 Comm | 0.056401 | 0.056401 | 0.056401 | 0.0 | 1.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.041708 | 0.041708 | 0.041708 | 0.0 | 1.27 Other | | 0.3731 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 660093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660093 -10.833786 -10.833786 -3.9434849 4.5600369 -3.7006013 -12.68989 -10.833786 0 660100 -10.833848 -10.833848 -0.45615119 -1.0142089 -1.1371436 0.78289884 -10.833848 0 660200 -10.833876 -10.833876 0.031290853 -0.079346813 0.0046937278 0.16852564 -10.833876 0 660300 -10.833877 -10.833877 -0.0028599871 0.0088139946 -0.0066109895 -0.010782966 -10.833877 0 660400 -10.833877 -10.833877 -0.0025610196 0.0063241724 -0.00087338595 -0.013133845 -10.833877 0 660500 -10.833877 -10.833877 -0.00036747082 -0.00062096983 -0.003024722 0.0025432793 -10.833877 0 660600 -10.833877 -10.833877 -0.0002776643 -0.00025619766 0.00034731186 -0.00092410711 -10.833877 0 660688 -10.833877 -10.833877 -3.3047376e-07 -4.1294528e-07 -2.4322473e-07 -3.3525127e-07 -10.833877 0 Loop time of 3.58189 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 = -10.8337863301 -10.8338765993 -10.8338765993 Force two-norm initial, final = 0.0375091 1.64926e-09 Force max component initial, final = 0.0333462 1.08487e-09 Final line search alpha, max atom move = 1 1.08487e-09 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1386 | 3.1386 | 3.1386 | 0.0 | 87.62 Neigh | 0.046245 | 0.046245 | 0.046245 | 0.0 | 1.29 Comm | 0.12341 | 0.12341 | 0.12341 | 0.0 | 3.45 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.03 Other | | 0.2723 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 660688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660688 -10.837523 -10.837523 -4.7301791 6.2491593 -4.854171 -15.585526 -10.837523 0 660700 -10.837636 -10.837636 -0.596999 -0.33975705 -1.2339397 -0.21730027 -10.837636 0 660800 -10.83766 -10.83766 -0.12077518 0.15574758 -0.29297788 -0.22509524 -10.83766 0 660900 -10.837661 -10.837661 -0.050652618 -0.077238456 -0.0014783696 -0.07324103 -10.837661 0 661000 -10.837661 -10.837661 -0.034977894 -0.050675773 -0.029316814 -0.024941094 -10.837661 0 661100 -10.837661 -10.837661 -0.017862171 0.0097319409 -0.06541031 0.0020918554 -10.837661 0 661200 -10.837661 -10.837661 -0.0043454128 0.010874655 -0.0064843686 -0.017426525 -10.837661 0 661300 -10.837661 -10.837661 -0.00090840434 0.0072560658 -0.00071907793 -0.0092622009 -10.837661 0 661331 -10.837661 -10.837661 0.00026893834 0.00024994587 0.00109637 -0.00053950086 -10.837661 0 Loop time of 3.89026 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8375226556 -10.8376611249 -10.8376611249 Force two-norm initial, final = 0.0468545 4.23266e-06 Force max component initial, final = 0.0409487 2.88019e-06 Final line search alpha, max atom move = 1 2.88019e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.288 | 3.288 | 3.288 | 0.0 | 84.52 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 0.69 Comm | 0.16621 | 0.16621 | 0.16621 | 0.0 | 4.27 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.03 Other | | 0.4078 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 661331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661331 -10.841774 -10.841774 -5.4069518 7.3872843 -6.0641536 -17.543986 -10.841774 0 661400 -10.841945 -10.841945 0.089454599 -0.12122478 -0.33720172 0.7267903 -10.841945 0 661500 -10.841949 -10.841949 -0.073910713 0.39952765 -0.2137999 -0.40745989 -10.841949 0 661600 -10.841951 -10.841951 0.010833572 0.056176584 -0.0087598861 -0.014915983 -10.841951 0 661700 -10.841951 -10.841951 -0.002610176 -0.0037770586 -0.0016492668 -0.0024042025 -10.841951 0 661800 -10.841951 -10.841951 -0.0012668208 -0.0025263942 -0.00042818355 -0.00084588459 -10.841951 0 661900 -10.841951 -10.841951 -0.0016260654 -0.0031722278 -0.00043038595 -0.0012755825 -10.841951 0 662000 -10.841951 -10.841951 -0.00048327975 -0.0011686523 0.00019881798 -0.00048000492 -10.841951 0 662006 -10.841951 -10.841951 -0.00011108761 -6.561708e-05 -0.00018631164 -8.1334104e-05 -10.841951 0 Loop time of 4.05628 on 1 procs for 675 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 = -10.8417736435 -10.8419509751 -10.8419509751 Force two-norm initial, final = 0.0535128 7.98315e-07 Force max component initial, final = 0.0460855 4.89355e-07 Final line search alpha, max atom move = 1 4.89355e-07 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4143 | 3.4143 | 3.4143 | 0.0 | 84.17 Neigh | 0.058338 | 0.058338 | 0.058338 | 0.0 | 1.44 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 4.01 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.03 Other | | 0.4194 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 662006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662006 -10.846146 -10.846146 -5.6274814 8.1187641 -7.1532558 -17.847953 -10.846146 0 662100 -10.84633 -10.84633 -0.37123527 -0.21402563 -0.61129107 -0.28838911 -10.84633 0 662200 -10.846331 -10.846331 0.05356769 0.090167926 0.050124018 0.020411125 -10.846331 0 662300 -10.846331 -10.846331 0.010293358 -0.019313653 0.040985888 0.0092078382 -10.846331 0 662400 -10.846332 -10.846332 -0.0025092157 -0.0054537469 -0.01059682 0.0085229202 -10.846332 0 662500 -10.846332 -10.846332 -0.00088858219 0.001806449 -0.0048552735 0.0003830779 -10.846332 0 662600 -10.846332 -10.846332 -7.6642006e-05 0.00028629514 -0.0010949684 0.00057874721 -10.846332 0 662700 -10.846332 -10.846332 -0.00010728963 -0.00038154838 -8.0104973e-05 0.00013978447 -10.846332 0 662792 -10.846332 -10.846332 -3.1395634e-06 -4.9017186e-06 -1.8991925e-06 -2.617779e-06 -10.846332 0 Loop time of 4.70427 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.846145769 -10.8463315735 -10.8463315735 Force two-norm initial, final = 0.0558453 2.38088e-08 Force max component initial, final = 0.0468739 1.28679e-08 Final line search alpha, max atom move = 0.5 6.43395e-09 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0144 | 4.0144 | 4.0144 | 0.0 | 85.34 Neigh | 0.024566 | 0.024566 | 0.024566 | 0.0 | 0.52 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 2.25 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.03 Other | | 0.5578 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 662792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662792 -10.850051 -10.850051 -5.1379937 8.4522311 -7.9862817 -15.87993 -10.850051 0 662800 -10.850154 -10.850154 0.59179967 0.45000352 0.7670523 0.55834319 -10.850154 0 662900 -10.850201 -10.850201 0.0078963244 0.021496903 -0.047458416 0.049650487 -10.850201 0 663000 -10.850201 -10.850201 0.021957024 0.0086884918 0.0032029793 0.0539796 -10.850201 0 663100 -10.850201 -10.850201 0.00037330517 -0.0013881582 0.0018649851 0.00064308852 -10.850201 0 663152 -10.850201 -10.850201 4.8964487e-07 4.2069717e-05 -5.956746e-05 1.8966678e-05 -10.850201 0 Loop time of 2.16793 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8500514587 -10.8502006784 -10.8502006784 Force two-norm initial, final = 0.0525505 3.75048e-07 Force max component initial, final = 0.0416963 1.56403e-07 Final line search alpha, max atom move = 0.5 7.82015e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 82.84 Neigh | 0.046078 | 0.046078 | 0.046078 | 0.0 | 2.13 Comm | 0.033534 | 0.033534 | 0.033534 | 0.0 | 1.55 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2915 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 663152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663152 -10.852729 -10.852729 -3.6614378 8.4324979 -8.5096147 -10.907197 -10.852729 0 663200 -10.852801 -10.852801 -0.72770009 -0.043491573 -1.8950834 -0.24452524 -10.852801 0 663300 -10.852804 -10.852804 0.001954421 -0.00068453466 0.051003872 -0.044456074 -10.852804 0 663400 -10.852804 -10.852804 -0.0063944961 -0.0013503463 0.035373293 -0.053206435 -10.852804 0 663500 -10.852804 -10.852804 -0.0015227364 0.010044993 -0.003744719 -0.010868483 -10.852804 0 663600 -10.852804 -10.852804 -0.00074960761 -0.0011200543 -3.0959412e-05 -0.0010978091 -10.852804 0 663700 -10.852804 -10.852804 -1.5502253e-05 -7.3029078e-06 -1.8393754e-05 -2.0810098e-05 -10.852804 0 663800 -10.852804 -10.852804 -2.3805767e-08 -3.2925747e-08 -3.2163409e-08 -6.3281438e-09 -10.852804 0 663819 -10.852804 -10.852804 -8.4303848e-10 -1.0179105e-08 6.2593587e-09 1.3906304e-09 -10.852804 0 Loop time of 3.98646 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 = -10.8527292097 -10.8528038138 -10.8528038138 Force two-norm initial, final = 0.0430466 4.76486e-11 Force max component initial, final = 0.0286337 2.67123e-11 Final line search alpha, max atom move = 1 2.67123e-11 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3045 | 3.3045 | 3.3045 | 0.0 | 82.89 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.54 Comm | 0.097614 | 0.097614 | 0.097614 | 0.0 | 2.45 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.54 Other | | 0.5408 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 663819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663819 -10.853365 -10.853365 -0.94361739 8.1403456 -8.3754835 -2.5957142 -10.853365 0 663900 -10.853377 -10.853377 0.010181211 0.030249955 0.061680131 -0.061386452 -10.853377 0 664000 -10.853377 -10.853377 -0.067200272 -0.18960716 -0.13689168 0.12489803 -10.853377 0 664100 -10.853377 -10.853377 0.021685009 0.030977301 0.037006844 -0.0029291189 -10.853377 0 664200 -10.853377 -10.853377 0.00037474407 -0.00094698496 -6.9129623e-05 0.0021403468 -10.853377 0 664300 -10.853377 -10.853377 -9.4684164e-05 -0.0022152784 0.0009947395 0.00093648638 -10.853377 0 664392 -10.853377 -10.853377 -1.38061e-05 -2.9234603e-05 2.4558754e-06 -1.4639574e-05 -10.853377 0 Loop time of 3.43929 on 1 procs for 573 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 = -10.8533645271 -10.8533771908 -10.8533771908 Force two-norm initial, final = 0.0314881 9.30802e-08 Force max component initial, final = 0.0219845 7.67179e-08 Final line search alpha, max atom move = 1 7.67179e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9419 | 2.9419 | 2.9419 | 0.0 | 85.54 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.06 Comm | 0.097819 | 0.097819 | 0.097819 | 0.0 | 2.84 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.03 Other | | 0.3961 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 664392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664392 -10.85134 -10.85134 2.632163 7.1428671 -7.5253971 8.2790191 -10.85134 0 664400 -10.851378 -10.851378 1.9542648 3.896106 -0.39774813 2.3644364 -10.851378 0 664500 -10.851386 -10.851386 0.0077588304 0.016934401 0.18370558 -0.17736349 -10.851386 0 664600 -10.851386 -10.851386 0.048239237 0.062836702 0.036821878 0.04505913 -10.851386 0 664700 -10.851386 -10.851386 0.012698378 0.0098702971 -0.029857753 0.058082591 -10.851386 0 664800 -10.851386 -10.851386 -0.0016060334 0.032052385 0.02135372 -0.058224205 -10.851386 0 664900 -10.851386 -10.851386 -0.013939928 0.014677298 -0.052808988 -0.0036880937 -10.851386 0 665000 -10.851386 -10.851386 0.016595639 0.022470432 0.014350018 0.012966468 -10.851386 0 665100 -10.851386 -10.851386 -0.010577183 -0.012407974 -0.0095282479 -0.0097953282 -10.851386 0 665200 -10.851386 -10.851386 -0.00057847081 -0.00060754536 -0.001122305 -5.5620761e-06 -10.851386 0 665203 -10.851386 -10.851386 -5.9796494e-05 -0.00012799518 -3.1193901e-05 -2.0200399e-05 -10.851386 0 Loop time of 4.81262 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 = -10.8513403168 -10.8513863298 -10.8513863298 Force two-norm initial, final = 0.0352635 4.38653e-07 Force max component initial, final = 0.0217306 3.35942e-07 Final line search alpha, max atom move = 1 3.35942e-07 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3413 | 4.3413 | 4.3413 | 0.0 | 90.21 Neigh | 0.0031481 | 0.0031481 | 0.0031481 | 0.0 | 0.07 Comm | 0.089809 | 0.089809 | 0.089809 | 0.0 | 1.87 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.43 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.03 Other | | 0.3561 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 665203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665203 -10.846555 -10.846555 6.4787526 5.4300902 -6.1149986 20.121166 -10.846555 0 665300 -10.846773 -10.846773 0.02194014 -0.010882187 -0.041578121 0.11828073 -10.846773 0 665400 -10.846773 -10.846773 0.042636166 0.074755677 0.11394633 -0.060793505 -10.846773 0 665500 -10.846773 -10.846773 -0.046414975 -0.11641067 -0.059228906 0.036394649 -10.846773 0 665600 -10.846773 -10.846773 0.064442706 0.023888438 -0.013961213 0.18340089 -10.846773 0 665700 -10.846773 -10.846773 -0.005122115 -0.019127881 -0.022332529 0.026094066 -10.846773 0 665800 -10.846773 -10.846773 -0.0016234241 -0.0021890932 -0.0018599628 -0.00082121612 -10.846773 0 665900 -10.846773 -10.846773 -0.00010146574 -4.4297927e-05 -6.2322128e-05 -0.00019777716 -10.846773 0 665997 -10.846773 -10.846773 -3.7956557e-06 -6.8760261e-06 9.9739057e-06 -1.4484847e-05 -10.846773 0 Loop time of 4.74347 on 1 procs for 794 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 = -10.8465550912 -10.8467734812 -10.8467734812 Force two-norm initial, final = 0.0583399 5.34874e-08 Force max component initial, final = 0.0528183 3.80195e-08 Final line search alpha, max atom move = 1 3.80195e-08 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.95 | 3.95 | 3.95 | 0.0 | 83.27 Neigh | 0.028894 | 0.028894 | 0.028894 | 0.0 | 0.61 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 3.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.46 Other | | 0.5792 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 665997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665997 -10.839525 -10.839525 9.8630089 3.2606468 -4.443227 30.771607 -10.839525 0 666000 -10.839571 -10.839571 10.684471 1.6297233 4.8491429 25.574547 -10.839571 0 666100 -10.840002 -10.840002 0.78521174 0.74460805 0.26337878 1.3476484 -10.840002 0 666200 -10.840004 -10.840004 -0.00083082924 0.026672379 -0.083188069 0.054023202 -10.840004 0 666300 -10.840004 -10.840004 0.00044401288 0.00065720132 0.01179634 -0.011121503 -10.840004 0 666400 -10.840004 -10.840004 0.00013090354 -0.000126701 0.0001978279 0.00032158372 -10.840004 0 666443 -10.840004 -10.840004 -0.00014755602 -0.0003212435 -0.00028018403 0.00015875947 -10.840004 0 Loop time of 2.73216 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 = -10.8395254497 -10.8400037422 -10.8400037422 Force two-norm initial, final = 0.0841523 1.23078e-06 Force max component initial, final = 0.0807937 8.43787e-07 Final line search alpha, max atom move = 1 8.43787e-07 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2017 | 2.2017 | 2.2017 | 0.0 | 80.59 Neigh | 0.047928 | 0.047928 | 0.047928 | 0.0 | 1.75 Comm | 0.15145 | 0.15145 | 0.15145 | 0.0 | 5.54 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.33 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 21 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 : 666443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666443 -10.831145 -10.831145 12.23156 1.0579352 -2.8404706 38.477217 -10.831145 0 666500 -10.831833 -10.831833 -0.58699384 -0.56644843 -0.99825512 -0.19627797 -10.831833 0 666600 -10.831846 -10.831846 0.22802326 -0.1942869 0.43429109 0.44406558 -10.831846 0 666700 -10.83185 -10.83185 0.078694436 -0.36117087 0.18741431 0.40983987 -10.83185 0 666800 -10.831855 -10.831855 -0.097431694 0.10301006 -0.18281261 -0.21249253 -10.831855 0 666900 -10.83186 -10.83186 -0.20470318 -0.15176961 -0.3277374 -0.13460252 -10.83186 0 667000 -10.83186 -10.83186 -0.05196301 0.073882638 -0.096696116 -0.13307555 -10.83186 0 667100 -10.831861 -10.831861 -0.14550747 -0.1087721 -0.17954642 -0.14820391 -10.831861 0 667200 -10.831861 -10.831861 0.043085713 0.041527265 0.043379111 0.044350762 -10.831861 0 667300 -10.831861 -10.831861 0.010167168 0.008657931 0.0083584644 0.013485108 -10.831861 0 667400 -10.831861 -10.831861 0.00056701964 0.00055038555 0.00056771152 0.00058296185 -10.831861 0 667430 -10.831861 -10.831861 0.00017660505 -0.0001879042 -0.00031141756 0.0010291369 -10.831861 0 Loop time of 5.9135 on 1 procs for 987 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 = -10.8311445409 -10.8318607954 -10.8318607954 Force two-norm initial, final = 0.103919 2.93919e-06 Force max component initial, final = 0.10106 2.7027e-06 Final line search alpha, max atom move = 1 2.7027e-06 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 81.53 Neigh | 0.04635 | 0.04635 | 0.04635 | 0.0 | 0.78 Comm | 0.28465 | 0.28465 | 0.28465 | 0.0 | 4.81 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.03 Other | | 0.7589 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667430 -10.822322 -10.822322 13.522571 -0.700617 -1.5160407 42.784371 -10.822322 0 667500 -10.82317 -10.82317 0.77437834 1.2511369 0.74759579 0.32440229 -10.82317 0 667600 -10.823177 -10.823177 0.079631491 -0.23475042 0.25873015 0.21491475 -10.823177 0 667700 -10.823177 -10.823177 -0.029589139 0.047213421 0.029123699 -0.16510454 -10.823177 0 667800 -10.823178 -10.823178 0.011475433 -0.014042661 0.014402077 0.034066882 -10.823178 0 667900 -10.823178 -10.823178 0.0036567906 -0.0033645479 0.0058251923 0.0085097274 -10.823178 0 668000 -10.823178 -10.823178 0.018857181 -0.0017629065 0.027023125 0.031311324 -10.823178 0 668100 -10.823178 -10.823178 0.0025034447 0.00066583663 0.0024494757 0.0043950217 -10.823178 0 668200 -10.823178 -10.823178 0.0024341847 0.0010757304 0.0040587138 0.0021681098 -10.823178 0 668300 -10.823178 -10.823178 3.224129e-07 -3.180946e-06 1.5317211e-06 2.6164637e-06 -10.823178 0 668400 -10.823178 -10.823178 -4.3000279e-09 -4.3503499e-09 -3.9044994e-09 -4.6452345e-09 -10.823178 0 668500 -10.823178 -10.823178 -2.5131886e-10 -6.940498e-10 1.0508965e-10 -1.6499642e-10 -10.823178 0 668515 -10.823178 -10.823178 -5.1117409e-11 2.0071185e-12 -1.6547868e-10 1.0119337e-11 -10.823178 0 Loop time of 6.62092 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8223215728 -10.8231775411 -10.8231775411 Force two-norm initial, final = 0.115234 6.15008e-13 Force max component initial, final = 0.112422 4.3502e-13 Final line search alpha, max atom move = 1 4.3502e-13 Iterations, force evaluations = 1085 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6349 | 5.6349 | 5.6349 | 0.0 | 85.11 Neigh | 0.080458 | 0.080458 | 0.080458 | 0.0 | 1.22 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 1.84 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.03 Other | | 0.7814 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 668515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668515 -10.813772 -10.813772 13.752342 -1.9404664 -0.66167887 43.859172 -10.813772 0 668600 -10.81464 -10.81464 -0.25979894 -0.87922138 0.17640647 -0.076581917 -10.81464 0 668700 -10.814649 -10.814649 -0.044137863 -0.043333976 -0.05658545 -0.032494162 -10.814649 0 668800 -10.814649 -10.814649 -0.0010057081 0.0035328814 -0.0056672567 -0.0008827491 -10.814649 0 668900 -10.814649 -10.814649 0.00302782 0.0030357817 0.0020159123 0.0040317661 -10.814649 0 669000 -10.814649 -10.814649 0.0015025464 0.0014291417 0.0017934045 0.001285093 -10.814649 0 669100 -10.814649 -10.814649 0.00032791771 0.00044673921 0.00048548988 5.1524027e-05 -10.814649 0 669161 -10.814649 -10.814649 -1.1362485e-05 2.071802e-05 5.3000931e-05 -0.00010780641 -10.814649 0 Loop time of 3.93686 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 = -10.8137719736 -10.8146488117 -10.8146488117 Force two-norm initial, final = 0.118094 3.43189e-07 Force max component initial, final = 0.115304 2.834e-07 Final line search alpha, max atom move = 1 2.834e-07 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0675 | 3.0675 | 3.0675 | 0.0 | 77.92 Neigh | 0.072978 | 0.072978 | 0.072978 | 0.0 | 1.85 Comm | 0.23229 | 0.23229 | 0.23229 | 0.0 | 5.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.03 Other | | 0.5627 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 669161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669161 -10.805948 -10.805948 13.132912 -2.6357654 -0.19972667 42.234228 -10.805948 0 669200 -10.806707 -10.806707 -0.31477978 -0.9840167 -3.3144292 3.3541065 -10.806707 0 669300 -10.806749 -10.806749 -0.1421075 0.08331047 -0.41208692 -0.097546034 -10.806749 0 669400 -10.80675 -10.80675 -0.01469726 -0.0049810959 -0.027658021 -0.011452662 -10.80675 0 669500 -10.80675 -10.80675 -0.0011511156 -0.00059101157 -0.0013841106 -0.0014782245 -10.80675 0 669600 -10.80675 -10.80675 -0.00076408932 -0.0017698086 -0.00015285485 -0.00036960449 -10.80675 0 669700 -10.80675 -10.80675 -0.00090479563 6.9974592e-05 -0.0015969612 -0.0011874003 -10.80675 0 669800 -10.80675 -10.80675 0.0026212089 0.0047587539 0.00050379917 0.0026010736 -10.80675 0 669900 -10.80675 -10.80675 0.0029318922 0.0044438671 0.0015447157 0.0028070937 -10.80675 0 670000 -10.80675 -10.80675 -2.4669775e-06 5.0127214e-05 -3.6635614e-05 -2.0892533e-05 -10.80675 0 670100 -10.80675 -10.80675 -4.1456866e-07 1.0857021e-05 -1.1079557e-05 -1.02117e-06 -10.80675 0 670160 -10.80675 -10.80675 -2.6114098e-07 -7.6390368e-07 3.7279742e-07 -3.9231669e-07 -10.80675 0 Loop time of 5.99967 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8059484655 -10.8067496344 -10.8067496344 Force two-norm initial, final = 0.113754 2.47061e-09 Force max component initial, final = 0.111093 2.01071e-09 Final line search alpha, max atom move = 1 2.01071e-09 Iterations, force evaluations = 999 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.938 | 4.938 | 4.938 | 0.0 | 82.30 Neigh | 0.068295 | 0.068295 | 0.068295 | 0.0 | 1.14 Comm | 0.29694 | 0.29694 | 0.29694 | 0.0 | 4.95 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.0020216 | 0.0020216 | 0.0020216 | 0.0 | 0.03 Other | | 0.6941 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670160 -10.805226 -10.805226 2.3368546 0.39171844 -1.0012074 7.6200528 -10.805226 0 670200 -10.805254 -10.805254 0.77891284 0.46942525 0.61166067 1.2556526 -10.805254 0 670300 -10.805255 -10.805255 0.043669316 0.071275743 0.05956284 0.0001693637 -10.805255 0 670400 -10.805255 -10.805255 -0.00026895548 0.02738381 0.024067242 -0.052257919 -10.805255 0 670500 -10.805255 -10.805255 -0.0092908471 -0.0065365304 -0.0047149273 -0.016621084 -10.805255 0 670600 -10.805255 -10.805255 -0.0024617351 -0.0053453885 -4.5051306e-05 -0.0019947655 -10.805255 0 670700 -10.805255 -10.805255 -0.0027496552 0.0017570224 -0.0054850836 -0.0045209044 -10.805255 0 670800 -10.805255 -10.805255 -0.0014883126 -0.0019491081 -0.0010375491 -0.0014782805 -10.805255 0 670900 -10.805255 -10.805255 -0.00084886643 -0.0080066582 -0.0050627794 0.010522838 -10.805255 0 671000 -10.805255 -10.805255 0.0024385641 0.0019672749 0.0020552184 0.0032931989 -10.805255 0 671100 -10.805255 -10.805255 0.00032441128 -0.00018100268 -9.8572051e-05 0.0012528086 -10.805255 0 671164 -10.805255 -10.805255 -0.00024831366 -0.00010322441 -0.00015738094 -0.00048433563 -10.805255 0 Loop time of 5.98023 on 1 procs for 1004 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8052263138 -10.8052552382 -10.8052552382 Force two-norm initial, final = 0.0206916 1.40153e-06 Force max component initial, final = 0.0200549 1.27469e-06 Final line search alpha, max atom move = 1 1.27469e-06 Iterations, force evaluations = 1004 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2488 | 5.2488 | 5.2488 | 0.0 | 87.77 Neigh | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.39 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 3.11 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.03 Other | | 0.5195 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 671164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671164 -10.797575 -10.797575 11.952609 -2.8704548 -0.17280262 38.901085 -10.797575 0 671200 -10.798203 -10.798203 -0.2317706 0.90622449 0.21535031 -1.8168866 -10.798203 0 671300 -10.798239 -10.798239 0.83341487 -0.51768583 0.6011334 2.416797 -10.798239 0 671400 -10.79825 -10.79825 -0.127888 -0.31872511 -0.096456592 0.031517697 -10.79825 0 671500 -10.798251 -10.798251 0.078611076 -0.010681521 -0.066542751 0.3130575 -10.798251 0 671600 -10.798251 -10.798251 -0.026383604 0.0060523739 -0.029092037 -0.056111148 -10.798251 0 671700 -10.798251 -10.798251 -0.013365207 -0.042214848 0.0091104025 -0.006991176 -10.798251 0 671800 -10.798251 -10.798251 -0.0015341877 0.027194213 -0.037846346 0.0060495694 -10.798251 0 671900 -10.798251 -10.798251 -0.00043772533 0.0016905343 -0.00038342292 -0.0026202873 -10.798251 0 672000 -10.798251 -10.798251 -0.0058517067 -0.00054525717 0.0048720415 -0.021881904 -10.798251 0 672100 -10.798251 -10.798251 0.00027810443 -0.00028923047 -0.0012243589 0.0023479026 -10.798251 0 672189 -10.798251 -10.798251 -4.8983789e-05 3.2037603e-05 0.00010384133 -0.0002828303 -10.798251 0 Loop time of 6.22173 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7975748715 -10.7982508702 -10.7982508702 Force two-norm initial, final = 0.104831 8.34525e-07 Force max component initial, final = 0.102393 7.44435e-07 Final line search alpha, max atom move = 1 7.44435e-07 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3266 | 5.3266 | 5.3266 | 0.0 | 85.61 Neigh | 0.067816 | 0.067816 | 0.067816 | 0.0 | 1.09 Comm | 0.29855 | 0.29855 | 0.29855 | 0.0 | 4.80 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.03 Other | | 0.5264 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 672189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672189 -10.791775 -10.791775 10.071647 -3.314725 0.024946277 33.504719 -10.791775 0 672200 -10.792176 -10.792176 -0.79127105 -0.29581473 -0.78165675 -1.2963417 -10.792176 0 672300 -10.792257 -10.792257 0.51935697 1.0692646 0.20780286 0.28100343 -10.792257 0 672400 -10.792265 -10.792265 0.19627203 0.078048746 0.29409444 0.21667292 -10.792265 0 672500 -10.792271 -10.792271 0.84723435 1.9804488 0.10230099 0.45895324 -10.792271 0 672600 -10.792282 -10.792282 -0.034377606 -0.0033005056 0.016439788 -0.1162721 -10.792282 0 672700 -10.792282 -10.792282 -0.0045627476 0.0039778615 -0.014315456 -0.0033506485 -10.792282 0 672800 -10.792282 -10.792282 0.00043485875 0.00084678286 0.0030816767 -0.0026238833 -10.792282 0 672900 -10.792282 -10.792282 0.0031457529 0.0010049218 0.00046376667 0.0079685704 -10.792282 0 672959 -10.792282 -10.792282 -0.00022143374 -0.00049956627 -0.0005710052 0.00040627026 -10.792282 0 Loop time of 4.64681 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 = -10.7917747875 -10.7922821316 -10.7922821316 Force two-norm initial, final = 0.090494 2.35655e-06 Force max component initial, final = 0.088236 1.50437e-06 Final line search alpha, max atom move = 1 1.50437e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7906 | 3.7906 | 3.7906 | 0.0 | 81.58 Neigh | 0.070986 | 0.070986 | 0.070986 | 0.0 | 1.53 Comm | 0.25627 | 0.25627 | 0.25627 | 0.0 | 5.51 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.03 Other | | 0.5271 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 672959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672959 -10.786982 -10.786982 8.1739376 -3.3485009 0.11401156 27.756302 -10.786982 0 673000 -10.787289 -10.787289 0.45170781 0.85301036 -0.13388846 0.63600153 -10.787289 0 673100 -10.787318 -10.787318 -0.6772169 -0.77610796 -0.47846422 -0.77707851 -10.787318 0 673200 -10.787328 -10.787328 -0.24048551 -0.14030419 -0.20877626 -0.37237607 -10.787328 0 673300 -10.787333 -10.787333 -0.2344018 -0.22297574 0.087509714 -0.56773937 -10.787333 0 673400 -10.787338 -10.787338 -0.0070907567 0.072184119 -0.0047339385 -0.088722451 -10.787338 0 673500 -10.787338 -10.787338 -0.00020191447 0.00048391629 -0.0027947575 0.0017050978 -10.787338 0 673600 -10.787338 -10.787338 -5.5115402e-06 -5.1384962e-07 -3.9625804e-06 -1.205819e-05 -10.787338 0 673665 -10.787338 -10.787338 -6.0103479e-09 3.9429676e-09 -1.7887509e-08 -4.0865026e-09 -10.787338 0 Loop time of 4.2501 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7869819674 -10.7873376174 -10.7873376174 Force two-norm initial, final = 0.075167 2.56112e-09 Force max component initial, final = 0.0731313 4.75482e-10 Final line search alpha, max atom move = 0.5 2.37741e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7298 | 3.7298 | 3.7298 | 0.0 | 87.76 Neigh | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.99 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 3.47 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.03 Other | | 0.3291 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673665 -10.78315 -10.78315 6.5414036 -2.7586697 0.17538935 22.207491 -10.78315 0 673700 -10.783366 -10.783366 0.03486802 0.049238234 -0.15811945 0.21348528 -10.783366 0 673800 -10.783378 -10.783378 0.28794249 0.18480632 0.71353641 -0.034515253 -10.783378 0 673900 -10.78338 -10.78338 0.17227197 0.32165272 0.26719055 -0.072027373 -10.78338 0 674000 -10.783381 -10.783381 -0.06214359 0.060125341 -0.076556799 -0.16999931 -10.783381 0 674100 -10.783383 -10.783383 -0.040402932 0.072772567 -0.0065523605 -0.187429 -10.783383 0 674200 -10.783383 -10.783383 0.034211754 0.008804777 0.045913408 0.047917076 -10.783383 0 674300 -10.783383 -10.783383 0.0053861584 0.02207391 0.013452511 -0.019367946 -10.783383 0 674400 -10.783383 -10.783383 0.0058317307 0.009862849 0.0030323219 0.0046000213 -10.783383 0 674500 -10.783383 -10.783383 0.00028947771 0.00042338409 8.0940307e-06 0.000436955 -10.783383 0 674539 -10.783383 -10.783383 -7.4490698e-05 -0.00074488463 0.0013274085 -0.00080599593 -10.783383 0 Loop time of 5.25706 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7831500245 -10.7833833587 -10.7833833587 Force two-norm initial, final = 0.0601893 4.62596e-06 Force max component initial, final = 0.0585345 3.49977e-06 Final line search alpha, max atom move = 1 3.49977e-06 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4733 | 4.4733 | 4.4733 | 0.0 | 85.09 Neigh | 0.027834 | 0.027834 | 0.027834 | 0.0 | 0.53 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 2.46 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.03 Other | | 0.6244 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 674539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674539 -10.780246 -10.780246 5.0725898 -1.8738724 0.18683588 16.904806 -10.780246 0 674600 -10.780377 -10.780377 0.11295118 -0.07965787 0.15800404 0.26050739 -10.780377 0 674700 -10.780383 -10.780383 0.10606574 0.31483383 0.036798689 -0.033435294 -10.780383 0 674800 -10.780384 -10.780384 0.07101758 0.079002953 0.06320086 0.070848928 -10.780384 0 674900 -10.780385 -10.780385 -0.12809168 0.099309745 0.099470422 -0.5830552 -10.780385 0 675000 -10.780385 -10.780385 0.0044098842 -0.0080300088 0.015815131 0.0054445303 -10.780385 0 675100 -10.780385 -10.780385 -0.00090518265 -0.0036605179 -0.0092455804 0.01019055 -10.780385 0 675200 -10.780385 -10.780385 -0.00031805074 0.00042245447 -0.0011918509 -0.00018475576 -10.780385 0 675300 -10.780385 -10.780385 -0.0004240089 0.00056941388 -0.00022203104 -0.0016194095 -10.780385 0 675341 -10.780385 -10.780385 -0.00038521889 0.00042000495 -0.00012467838 -0.0014509832 -10.780385 0 Loop time of 4.83143 on 1 procs for 802 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 = -10.7802458543 -10.780384909 -10.780384909 Force two-norm initial, final = 0.0457671 4.01929e-06 Force max component initial, final = 0.0445722 3.82579e-06 Final line search alpha, max atom move = 1 3.82579e-06 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1478 | 4.1478 | 4.1478 | 0.0 | 85.85 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.49 Comm | 0.17976 | 0.17976 | 0.17976 | 0.0 | 3.72 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.79 Other | | 0.4418 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 675341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675341 -10.77823 -10.77823 3.5794056 -1.0970832 0.15276062 11.682539 -10.77823 0 675400 -10.778298 -10.778298 0.054248718 0.12628035 0.26074275 -0.22427694 -10.778298 0 675500 -10.778299 -10.778299 0.038145695 0.015367415 0.037434136 0.061635533 -10.778299 0 675600 -10.778299 -10.778299 0.016579707 0.057880992 -0.010398456 0.0022565857 -10.778299 0 675700 -10.778299 -10.778299 -0.021465439 -0.02043335 -0.018036844 -0.025926122 -10.778299 0 675800 -10.778299 -10.778299 8.5298894e-05 -0.00048763453 -0.0002804723 0.0010240035 -10.778299 0 675887 -10.778299 -10.778299 9.4138749e-05 0.00049030064 0.00048319268 -0.00069107708 -10.778299 0 Loop time of 3.27844 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 = -10.7782297814 -10.7782989042 -10.7782989042 Force two-norm initial, final = 0.0315995 2.67672e-06 Force max component initial, final = 0.0308109 1.82263e-06 Final line search alpha, max atom move = 1 1.82263e-06 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6357 | 2.6357 | 2.6357 | 0.0 | 80.39 Neigh | 0.041028 | 0.041028 | 0.041028 | 0.0 | 1.25 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.66 Other | | 0.4626 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 675887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675887 -10.777062 -10.777062 2.2049335 -0.30403114 0.18551537 6.7333163 -10.777062 0 675900 -10.777082 -10.777082 0.19855532 0.19946153 -0.19287763 0.58908206 -10.777082 0 676000 -10.777086 -10.777086 -0.079364416 -0.18145875 -0.16705457 0.11042008 -10.777086 0 676100 -10.777086 -10.777086 0.0072446897 -0.027075842 0.0020508958 0.046759015 -10.777086 0 676200 -10.777086 -10.777086 0.03133718 0.036114755 0.031287741 0.026609045 -10.777086 0 676300 -10.777086 -10.777086 0.0071463767 0.0038358006 0.0044805232 0.013122806 -10.777086 0 676400 -10.777086 -10.777086 0.0047123149 0.0059407125 0.0064447124 0.0017515196 -10.777086 0 676500 -10.777086 -10.777086 0.00010006696 0.0033690192 0.0024374173 -0.0055062357 -10.777086 0 676598 -10.777086 -10.777086 0.00042065527 0.00036623435 0.00016736391 0.00072836756 -10.777086 0 Loop time of 4.26636 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7770615433 -10.777086038 -10.777086038 Force two-norm initial, final = 0.0181829 2.69631e-06 Force max component initial, final = 0.0177614 1.92134e-06 Final line search alpha, max atom move = 1 1.92134e-06 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5191 | 3.5191 | 3.5191 | 0.0 | 82.49 Neigh | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.93 Comm | 0.20475 | 0.20475 | 0.20475 | 0.0 | 4.80 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.51 Other | | 0.4806 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 676598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676598 -10.776725 -10.776725 0.67327123 -0.023160283 0.16890747 1.8740665 -10.776725 0 676600 -10.776725 -10.776725 0.11963145 0.30664268 0.27475239 -0.22250071 -10.776725 0 676700 -10.776727 -10.776727 0.0030955291 0.01027847 0.020868747 -0.021860629 -10.776727 0 676800 -10.776728 -10.776728 -0.009682607 -0.0077110462 -0.011451495 -0.0098852795 -10.776728 0 676900 -10.776728 -10.776728 0.0012252091 -0.0013109232 0.0007680018 0.0042185486 -10.776728 0 677000 -10.776728 -10.776728 7.0134902e-05 0.00019434026 0.00023167379 -0.00021560934 -10.776728 0 677100 -10.776728 -10.776728 0.00011516411 0.00019437482 0.00014826527 2.8522447e-06 -10.776728 0 677200 -10.776728 -10.776728 0.00011571418 0.00011623239 8.4957239e-05 0.0001459529 -10.776728 0 677300 -10.776728 -10.776728 -8.9569392e-06 -8.3961361e-06 -3.6780798e-06 -1.4796602e-05 -10.776728 0 677314 -10.776728 -10.776728 4.2191671e-07 3.0792692e-07 7.6907837e-07 1.8874486e-07 -10.776728 0 Loop time of 4.24638 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7767245202 -10.7767275151 -10.7767275151 Force two-norm initial, final = 0.00514035 2.21302e-08 Force max component initial, final = 0.00494405 5.24496e-09 Final line search alpha, max atom move = 0.5 2.62248e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7314 | 3.7314 | 3.7314 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 2.41 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.03 Other | | 0.4109 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677314 -10.777215 -10.777215 -1.1184912 -0.41104836 0.04744393 -2.9918693 -10.777215 0 677400 -10.77722 -10.77722 -0.0063617439 0.06035737 0.033247054 -0.11268966 -10.77722 0 677500 -10.77722 -10.77722 8.725974e-05 7.7824262e-05 0.00015962313 2.4331825e-05 -10.77722 0 677547 -10.77722 -10.77722 0.00014364103 0.00010121105 5.5214553e-05 0.00027449748 -10.77722 0 Loop time of 1.39045 on 1 procs for 233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.777214785 -10.7772200197 -10.7772200197 Force two-norm initial, final = 0.00814201 8.3377e-07 Force max component initial, final = 0.00789324 7.2418e-07 Final line search alpha, max atom move = 1 7.2418e-07 Iterations, force evaluations = 233 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 92.22 Neigh | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.08 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 1.76 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.03 Other | | 0.082 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677547 -10.778533 -10.778533 -2.4650664 0.031117781 0.035307338 -7.4616244 -10.778533 0 677600 -10.778561 -10.778561 0.17656104 0.31041692 0.040404863 0.17886132 -10.778561 0 677700 -10.778562 -10.778562 0.065985202 0.13250386 -0.064703388 0.13015514 -10.778562 0 677800 -10.778562 -10.778562 0.032348119 0.04895464 -0.10612959 0.15421931 -10.778562 0 677900 -10.778562 -10.778562 0.0045809223 0.05973025 -0.074826527 0.028839044 -10.778562 0 678000 -10.778562 -10.778562 0.00030398697 -0.00016620248 -0.0024294315 0.0035075949 -10.778562 0 678100 -10.778562 -10.778562 -0.0005839313 0.00095946281 -0.0030402815 0.00032902483 -10.778562 0 678200 -10.778562 -10.778562 -0.00069673019 -0.002185288 -0.0016589984 0.0017540958 -10.778562 0 678273 -10.778562 -10.778562 -1.4297966e-06 1.3310771e-05 -2.8031516e-05 1.0431355e-05 -10.778562 0 Loop time of 4.31979 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7785325168 -10.7785621491 -10.7785621491 Force two-norm initial, final = 0.0200889 4.06191e-07 Force max component initial, final = 0.0196844 1.0968e-07 Final line search alpha, max atom move = 0.5 5.48402e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4869 | 3.4869 | 3.4869 | 0.0 | 80.72 Neigh | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 0.05 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 3.33 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0014446 | 0.0014446 | 0.0014446 | 0.0 | 0.03 Other | | 0.6853 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 678273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678273 -10.780696 -10.780696 -3.594375 0.90365819 0.03387976 -11.720663 -10.780696 0 678300 -10.780762 -10.780762 0.14797332 -0.067355422 0.14512976 0.36614563 -10.780762 0 678400 -10.78077 -10.78077 -0.27504411 -0.31331425 -0.34902812 -0.16278996 -10.78077 0 678500 -10.78077 -10.78077 0.033824515 -0.011077684 0.037419424 0.075131804 -10.78077 0 678600 -10.78077 -10.78077 0.006953788 0.034116918 0.012052378 -0.025307932 -10.78077 0 678700 -10.78077 -10.78077 0.0004790925 -0.0039770759 -0.0024958992 0.0079102526 -10.78077 0 678800 -10.78077 -10.78077 1.2684251e-05 5.4316392e-05 3.8373728e-05 -5.4637367e-05 -10.78077 0 678900 -10.78077 -10.78077 2.2472396e-07 2.4514365e-06 -7.8882723e-07 -9.8843743e-07 -10.78077 0 678978 -10.78077 -10.78077 -7.301769e-10 1.5179368e-08 2.1591613e-10 -1.7585815e-08 -10.78077 0 Loop time of 4.24204 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7806957625 -10.7807697533 -10.7807697533 Force two-norm initial, final = 0.0316489 7.83573e-11 Force max component initial, final = 0.0309161 4.63863e-11 Final line search alpha, max atom move = 0.5 2.31932e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6198 | 3.6198 | 3.6198 | 0.0 | 85.33 Neigh | 0.0053356 | 0.0053356 | 0.0053356 | 0.0 | 0.13 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 4.83 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.51 Other | | 0.3901 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 678978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678978 -10.783741 -10.783741 -4.721698 1.7723273 -0.021682648 -15.915739 -10.783741 0 679000 -10.783862 -10.783862 0.27677678 0.28285439 0.54910687 -0.0016309278 -10.783862 0 679100 -10.783877 -10.783877 -0.13380507 -0.35207249 -0.53798497 0.48864226 -10.783877 0 679200 -10.783879 -10.783879 -0.13012642 -0.14704261 0.017052517 -0.26038916 -10.783879 0 679300 -10.783879 -10.783879 0.046244557 0.12895392 0.14959567 -0.13981591 -10.783879 0 679400 -10.78388 -10.78388 -0.008849144 -0.013888584 0.0077011156 -0.020359964 -10.78388 0 679500 -10.78388 -10.78388 0.00051576495 0.0010240003 0.00029357905 0.00022971555 -10.78388 0 679600 -10.78388 -10.78388 -4.34531e-07 -2.7402048e-06 -5.6598256e-07 2.0025944e-06 -10.78388 0 679700 -10.78388 -10.78388 1.0413323e-07 8.6189433e-08 1.3222219e-07 9.3988049e-08 -10.78388 0 679726 -10.78388 -10.78388 -1.5961574e-07 -1.3382122e-07 -2.3714639e-07 -1.0787961e-07 -10.78388 0 Loop time of 4.529 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 = -10.7837408453 -10.7838795582 -10.7838795582 Force two-norm initial, final = 0.0431125 7.75779e-10 Force max component initial, final = 0.0419734 6.25265e-10 Final line search alpha, max atom move = 1 6.25265e-10 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8522 | 3.8522 | 3.8522 | 0.0 | 85.06 Neigh | 0.024883 | 0.024883 | 0.024883 | 0.0 | 0.55 Comm | 0.16173 | 0.16173 | 0.16173 | 0.0 | 3.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.03 Other | | 0.4884 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679726 -10.787707 -10.787707 -5.8215776 2.6455615 -0.046484033 -20.06381 -10.787707 0 679800 -10.787925 -10.787925 -0.3351244 -0.55112463 -0.1888977 -0.26535085 -10.787925 0 679900 -10.787929 -10.787929 0.090426567 0.032147694 0.24180065 -0.0026686398 -10.787929 0 680000 -10.78793 -10.78793 0.0060326569 -0.0014167522 0.060076531 -0.040561808 -10.78793 0 680100 -10.78793 -10.78793 0.36462618 0.46462404 0.43141539 0.19783912 -10.78793 0 680200 -10.787931 -10.787931 3.5858289e-05 -0.013820368 0.0033921267 0.010535816 -10.787931 0 680300 -10.787931 -10.787931 -0.006497573 -0.009960925 -0.0034362648 -0.0060955293 -10.787931 0 680400 -10.787931 -10.787931 0.0015590468 0.012846033 0.0032216795 -0.011390572 -10.787931 0 680500 -10.787931 -10.787931 0.0001314858 0.00020045754 0.00018873648 5.2633799e-06 -10.787931 0 680600 -10.787931 -10.787931 0.00013560768 0.00016221806 0.00017643401 6.8170987e-05 -10.787931 0 680700 -10.787931 -10.787931 1.6985529e-06 1.6926278e-06 1.7351286e-06 1.6679023e-06 -10.787931 0 680749 -10.787931 -10.787931 -2.6393503e-08 7.829234e-09 1.4182358e-08 -1.011921e-07 -10.787931 0 Loop time of 6.12982 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.78770664 -10.7879305968 -10.7879305968 Force two-norm initial, final = 0.0544754 4.41492e-10 Force max component initial, final = 0.052899 2.66797e-10 Final line search alpha, max atom move = 1 2.66797e-10 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1964 | 5.1964 | 5.1964 | 0.0 | 84.77 Neigh | 0.0064316 | 0.0064316 | 0.0064316 | 0.0 | 0.10 Comm | 0.17516 | 0.17516 | 0.17516 | 0.0 | 2.86 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Modify | 0.038607 | 0.038607 | 0.038607 | 0.0 | 0.63 Other | | 0.7129 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680749 -10.792621 -10.792621 -7.071032 3.1538643 -0.016648588 -24.350312 -10.792621 0 680800 -10.792945 -10.792945 -0.24746471 -0.31760077 -0.18962455 -0.23516883 -10.792945 0 680900 -10.792955 -10.792955 0.012413757 0.031463136 0.01729377 -0.011515633 -10.792955 0 681000 -10.792955 -10.792955 0.0060335595 -0.045168125 0.015300574 0.047968229 -10.792955 0 681100 -10.792955 -10.792955 0.00011474964 3.2203587e-05 2.9119033e-05 0.0002829263 -10.792955 0 681200 -10.792955 -10.792955 1.9375726e-05 1.1540579e-05 2.7295702e-05 1.9290896e-05 -10.792955 0 681300 -10.792955 -10.792955 -2.0338438e-07 -2.3285527e-07 -1.7638913e-07 -2.0090873e-07 -10.792955 0 681400 -10.792955 -10.792955 1.4646882e-08 1.0101633e-08 1.7528261e-08 1.6310752e-08 -10.792955 0 681474 -10.792955 -10.792955 -6.398053e-12 -6.7903824e-11 -2.202942e-11 7.0739085e-11 -10.792955 0 Loop time of 4.3692 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.792621141 -10.7929547601 -10.7929547601 Force two-norm initial, final = 0.066073 5.70899e-13 Force max component initial, final = 0.0641798 1.86448e-13 Final line search alpha, max atom move = 1 1.86448e-13 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5982 | 3.5982 | 3.5982 | 0.0 | 82.35 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 1.16 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 3.22 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.03 Other | | 0.578 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681474 -10.798517 -10.798517 -8.607784 2.9659173 0.036863081 -28.826132 -10.798517 0 681500 -10.798931 -10.798931 -3.1726774 -6.8302382 -1.7467249 -0.94106892 -10.798931 0 681600 -10.798985 -10.798985 0.17064849 -0.098255167 0.35831134 0.25188931 -10.798985 0 681700 -10.798986 -10.798986 -0.038668548 -0.059018852 -0.020547063 -0.036439729 -10.798986 0 681800 -10.798986 -10.798986 -0.00015830326 0.0039578963 -0.0025110155 -0.0019217905 -10.798986 0 681900 -10.798986 -10.798986 3.999437e-05 0.00025705581 0.00011272258 -0.00024979528 -10.798986 0 682000 -10.798986 -10.798986 5.115069e-05 -0.00017124561 -4.9273213e-05 0.00037397089 -10.798986 0 682100 -10.798986 -10.798986 -9.4437639e-06 6.3059951e-05 2.3523962e-05 -0.00011491521 -10.798986 0 682161 -10.798986 -10.798986 1.7747915e-05 2.6255382e-05 3.3956429e-05 -6.9680656e-06 -10.798986 0 Loop time of 4.18779 on 1 procs for 687 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 = -10.7985168462 -10.7989857833 -10.7989857833 Force two-norm initial, final = 0.0779463 1.14701e-07 Force max component initial, final = 0.0759469 8.94275e-08 Final line search alpha, max atom move = 1 8.94275e-08 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5079 | 3.5079 | 3.5079 | 0.0 | 83.76 Neigh | 0.053536 | 0.053536 | 0.053536 | 0.0 | 1.28 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 3.72 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.52 Other | | 0.4486 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 682161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682161 -10.805406 -10.805406 -10.001358 2.5356522 0.21218195 -32.751909 -10.805406 0 682200 -10.805974 -10.805974 -4.6805866 -1.1031084 -3.4499935 -9.4886579 -10.805974 0 682300 -10.806012 -10.806012 0.066442608 -0.37447464 -0.18779941 0.76160188 -10.806012 0 682400 -10.806014 -10.806014 -0.10112356 -0.5308298 0.38901257 -0.16155345 -10.806014 0 682500 -10.806015 -10.806015 0.089812578 0.11129329 -0.10647643 0.26462087 -10.806015 0 682600 -10.806015 -10.806015 0.012201534 -0.065748522 0.089893006 0.012460118 -10.806015 0 682700 -10.806015 -10.806015 -0.0049728453 -0.010041999 5.4556948e-05 -0.0049310936 -10.806015 0 682800 -10.806015 -10.806015 -0.0011795607 -0.0033662955 -0.00074398962 0.00057160317 -10.806015 0 682900 -10.806015 -10.806015 0.00019583608 0.00051010947 -0.00061316037 0.00069055915 -10.806015 0 682912 -10.806015 -10.806015 -2.3691369e-06 -1.2578928e-05 1.4610954e-05 -9.1394369e-06 -10.806015 0 Loop time of 4.64231 on 1 procs for 751 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8054061544 -10.8060153223 -10.8060153223 Force two-norm initial, final = 0.0883489 3.95222e-07 Force max component initial, final = 0.0862498 7.55013e-08 Final line search alpha, max atom move = 0.5 3.77507e-08 Iterations, force evaluations = 751 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8607 | 3.8607 | 3.8607 | 0.0 | 83.16 Neigh | 0.14129 | 0.14129 | 0.14129 | 0.0 | 3.04 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 3.50 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.47 Other | | 0.4556 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 43 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 : 682912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682912 -10.813206 -10.813206 -10.948063 2.2195087 0.54506323 -35.608762 -10.813206 0 683000 -10.813931 -10.813931 0.30717811 3.015103 0.64711396 -2.7406826 -10.813931 0 683100 -10.813936 -10.813936 0.011562895 -0.04256309 0.15380862 -0.076556847 -10.813936 0 683200 -10.813936 -10.813936 0.0062870736 0.031742749 -0.010772753 -0.0021087745 -10.813936 0 683300 -10.813936 -10.813936 0.0045397791 -0.013960842 0.014632705 0.012947474 -10.813936 0 683400 -10.813936 -10.813936 -0.0019272738 -0.0014849502 -0.0024226922 -0.0018741789 -10.813936 0 683500 -10.813936 -10.813936 1.718212e-05 5.0675939e-05 1.1475032e-05 -1.0604611e-05 -10.813936 0 683600 -10.813936 -10.813936 2.0415501e-06 2.2294915e-07 3.064272e-06 2.837429e-06 -10.813936 0 683618 -10.813936 -10.813936 -1.7305402e-09 -1.2237956e-08 5.6667778e-08 -4.9621442e-08 -10.813936 0 Loop time of 4.39141 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8132055031 -10.8139359842 -10.8139359842 Force two-norm initial, final = 0.0959773 4.924e-09 Force max component initial, final = 0.0937239 9.99813e-10 Final line search alpha, max atom move = 0.5 4.99906e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7566 | 3.7566 | 3.7566 | 0.0 | 85.54 Neigh | 0.14307 | 0.14307 | 0.14307 | 0.0 | 3.26 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 3.11 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.47 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.03 Other | | 0.3331 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 683618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683618 -10.821708 -10.821708 -11.676714 1.412489 0.93057761 -37.373209 -10.821708 0 683700 -10.822512 -10.822512 0.068851379 0.19535998 -0.14343986 0.15463401 -10.822512 0 683800 -10.822523 -10.822523 0.029603398 -0.0088561706 -0.045105895 0.14277226 -10.822523 0 683900 -10.822524 -10.822524 -0.04435145 -0.10264926 -0.092658617 0.062253527 -10.822524 0 684000 -10.822524 -10.822524 -0.036063497 -0.015285237 -0.026039785 -0.066865469 -10.822524 0 684100 -10.822524 -10.822524 0.0035829881 0.0060838607 0.010458947 -0.0057938429 -10.822524 0 684200 -10.822524 -10.822524 0.00020303945 -0.00024779569 -9.8691107e-05 0.00095560515 -10.822524 0 684300 -10.822524 -10.822524 -0.00031601514 -0.00034923626 -0.00051725224 -8.1556917e-05 -10.822524 0 684400 -10.822524 -10.822524 4.3935421e-05 7.1118437e-05 4.0756066e-05 1.9931761e-05 -10.822524 0 684448 -10.822524 -10.822524 5.0648327e-07 4.6252946e-07 -1.3270656e-06 2.3839859e-06 -10.822524 0 Loop time of 5.13825 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8217080376 -10.8225236841 -10.8225236841 Force two-norm initial, final = 0.100646 1.05719e-08 Force max component initial, final = 0.0983135 6.27172e-09 Final line search alpha, max atom move = 1 6.27172e-09 Iterations, force evaluations = 830 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.26 | 4.26 | 4.26 | 0.0 | 82.91 Neigh | 0.074832 | 0.074832 | 0.074832 | 0.0 | 1.46 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 4.90 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.43 Other | | 0.5295 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 41 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 : 684448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684448 -10.830548 -10.830548 -11.826831 0.23051212 1.6433272 -37.354333 -10.830548 0 684500 -10.831339 -10.831339 4.7982293 -0.14862441 8.8247785 5.7185338 -10.831339 0 684600 -10.83137 -10.83137 0.0011400922 -0.0095620226 0.0025007191 0.01048158 -10.83137 0 684700 -10.831371 -10.831371 -0.0042280281 -0.0040019778 -0.002003994 -0.0066781126 -10.831371 0 684800 -10.831371 -10.831371 -0.00010347727 -0.00010756375 -0.00019823599 -4.6320593e-06 -10.831371 0 684803 -10.831371 -10.831371 -4.9155946e-08 -1.8496411e-06 1.186482e-06 5.1569125e-07 -10.831371 0 Loop time of 2.30766 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8305482085 -10.831370652 -10.831370652 Force two-norm initial, final = 0.100608 6.17838e-08 Force max component initial, final = 0.0982083 1.57049e-08 Final line search alpha, max atom move = 0.5 7.85245e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9212 | 1.9212 | 1.9212 | 0.0 | 83.25 Neigh | 0.095968 | 0.095968 | 0.095968 | 0.0 | 4.16 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 1.51 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.2548 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 684803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684803 -10.839109 -10.839109 -11.020686 -1.2931654 2.8982921 -34.667186 -10.839109 0 684900 -10.839822 -10.839822 -0.6986429 -0.29276696 -0.82579171 -0.97737003 -10.839822 0 685000 -10.839823 -10.839823 -0.024341012 -0.048325211 -0.025913063 0.0012152369 -10.839823 0 685100 -10.839823 -10.839823 -0.073443074 -0.1343293 -0.057554443 -0.028445474 -10.839823 0 685200 -10.839824 -10.839824 -0.014641537 0.0044185124 0.012305834 -0.060648958 -10.839824 0 685300 -10.839824 -10.839824 0.0016335194 0.0070009135 -0.00091545878 -0.0011848966 -10.839824 0 685400 -10.839824 -10.839824 0.007473225 0.0049785014 0.0066417218 0.010799452 -10.839824 0 685500 -10.839824 -10.839824 0.00052556232 -0.0020679496 0.0025245039 0.0011201326 -10.839824 0 685520 -10.839824 -10.839824 -0.00013244089 -0.00048886321 -6.1477527e-05 0.00015301807 -10.839824 0 Loop time of 4.45635 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 = -10.8391085291 -10.839823724 -10.839823724 Force two-norm initial, final = 0.0936913 1.57503e-06 Force max component initial, final = 0.0910941 1.28382e-06 Final line search alpha, max atom move = 1 1.28382e-06 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.767 | 3.767 | 3.767 | 0.0 | 84.53 Neigh | 0.10267 | 0.10267 | 0.10267 | 0.0 | 2.30 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 3.08 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.40 Other | | 0.4317 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 39 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 : 685520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685520 -10.846541 -10.846541 -9.1976321 -3.2316872 4.5605219 -28.921731 -10.846541 0 685600 -10.847023 -10.847023 -1.7417486 -2.8635563 -1.2935235 -1.068166 -10.847023 0 685700 -10.847039 -10.847039 -0.35429141 0.2791212 -0.97793956 -0.36405586 -10.847039 0 685800 -10.847043 -10.847043 0.029519775 0.2483874 -0.10062361 -0.059204457 -10.847043 0 685900 -10.847044 -10.847044 -0.088929279 -0.22729783 0.047549546 -0.087039549 -10.847044 0 686000 -10.847045 -10.847045 0.0047845019 -0.0040597 0.012089453 0.0063237528 -10.847045 0 686100 -10.847045 -10.847045 -0.00047763744 -8.0560642e-05 -0.00089064975 -0.00046170194 -10.847045 0 686200 -10.847045 -10.847045 -0.0010121471 -0.0014109151 -0.0015170736 -0.00010845262 -10.847045 0 686237 -10.847045 -10.847045 0.0001790673 0.00024996441 0.00029837761 -1.1140139e-05 -10.847045 0 Loop time of 4.45521 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 = -10.8465414628 -10.8470445353 -10.8470445353 Force two-norm initial, final = 0.0792742 1.03038e-06 Force max component initial, final = 0.0759608 7.83317e-07 Final line search alpha, max atom move = 1 7.83317e-07 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8026 | 3.8026 | 3.8026 | 0.0 | 85.35 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 3.57 Comm | 0.14534 | 0.14534 | 0.14534 | 0.0 | 3.26 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.49 Other | | 0.3264 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 686237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686237 -10.851952 -10.851952 -6.428694 -5.3951266 6.4261627 -20.317118 -10.851952 0 686300 -10.852201 -10.852201 -1.1985253 -1.5994238 -1.2436093 -0.75254283 -10.852201 0 686400 -10.852204 -10.852204 0.075702872 0.070792271 0.12070023 0.035616115 -10.852204 0 686500 -10.852204 -10.852204 0.006873726 -0.0015872071 -0.03742803 0.059636415 -10.852204 0 686600 -10.852204 -10.852204 0.017101745 0.023442239 0.070471804 -0.042608807 -10.852204 0 686700 -10.852204 -10.852204 0.014636316 -0.0056066474 0.042772012 0.0067435842 -10.852204 0 686800 -10.852204 -10.852204 0.0017276812 0.0031764764 0.0017884691 0.0002180981 -10.852204 0 686900 -10.852204 -10.852204 0.0018318433 -0.0056690494 0.0020690948 0.0090954845 -10.852204 0 687000 -10.852204 -10.852204 9.2105202e-06 -0.00021391716 -9.0082154e-05 0.00033163087 -10.852204 0 687019 -10.852204 -10.852204 4.7745725e-05 -5.0182766e-05 -1.2862967e-05 0.00020628291 -10.852204 0 Loop time of 4.78453 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8519517154 -10.8522043159 -10.8522043159 Force two-norm initial, final = 0.0590423 6.05513e-07 Force max component initial, final = 0.0533415 5.41641e-07 Final line search alpha, max atom move = 1 5.41641e-07 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0154 | 4.0154 | 4.0154 | 0.0 | 83.92 Neigh | 0.087602 | 0.087602 | 0.087602 | 0.0 | 1.83 Comm | 0.16294 | 0.16294 | 0.16294 | 0.0 | 3.41 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.43 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.46 Other | | 0.4761 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 687019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687019 -10.854707 -10.854707 -3.087641 -7.4589607 8.1563017 -9.9602639 -10.854707 0 687100 -10.854774 -10.854774 0.0010626449 -0.021577937 -0.083446848 0.10821272 -10.854774 0 687200 -10.854774 -10.854774 0.011896319 0.042092433 0.032351321 -0.038754796 -10.854774 0 687300 -10.854774 -10.854774 -0.0060363884 -0.006790681 -0.0099804589 -0.0013380253 -10.854774 0 687400 -10.854774 -10.854774 -0.0067965117 -0.0067179887 -0.0078489146 -0.0058226318 -10.854774 0 687500 -10.854774 -10.854774 0.00015908123 -0.00010401581 0.00035528637 0.00022597313 -10.854774 0 687600 -10.854774 -10.854774 0.00017527193 0.00012230436 0.00019665335 0.00020685808 -10.854774 0 687700 -10.854774 -10.854774 0.00010446292 0.00013121515 3.3497142e-05 0.00014867646 -10.854774 0 687749 -10.854774 -10.854774 2.0293474e-06 6.4721753e-06 6.6157437e-06 -6.9998769e-06 -10.854774 0 Loop time of 4.43274 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8547069605 -10.8547742791 -10.8547742791 Force two-norm initial, final = 0.039576 3.62897e-08 Force max component initial, final = 0.0261438 1.83744e-08 Final line search alpha, max atom move = 1 1.83744e-08 Iterations, force evaluations = 730 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7405 | 3.7405 | 3.7405 | 0.0 | 84.38 Neigh | 0.047297 | 0.047297 | 0.047297 | 0.0 | 1.07 Comm | 0.18537 | 0.18537 | 0.18537 | 0.0 | 4.18 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.46 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.03 Other | | 0.4376 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 687749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687749 -10.854728 -10.854728 0.25652219 -9.0370348 9.3723054 0.43429595 -10.854728 0 687800 -10.854737 -10.854737 -0.42994927 -0.61326685 -0.50401292 -0.17256805 -10.854737 0 687900 -10.854737 -10.854737 -0.054468206 0.0043879032 -0.12440487 -0.04338765 -10.854737 0 688000 -10.854737 -10.854737 9.404015e-05 -0.0016364365 0.0031961792 -0.0012776222 -10.854737 0 688024 -10.854737 -10.854737 4.6866652e-05 -1.6582354e-05 -1.3205432e-05 0.00017038774 -10.854737 0 Loop time of 1.65093 on 1 procs for 275 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 = -10.8547275673 -10.8547374333 -10.8547374333 Force two-norm initial, final = 0.0342329 5.33949e-07 Force max component initial, final = 0.0245977 4.47186e-07 Final line search alpha, max atom move = 1 4.47186e-07 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 0.59 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.020843 | 0.020843 | 0.020843 | 0.0 | 1.26 Other | | 0.1477 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688024 -10.85251 -10.85251 3.0530208 -9.8377404 9.7960688 9.2007339 -10.85251 0 688100 -10.852565 -10.852565 -0.099596086 0.10554177 -0.12146293 -0.28286709 -10.852565 0 688200 -10.852565 -10.852565 0.014555812 0.017259109 0.093727684 -0.067319357 -10.852565 0 688300 -10.852566 -10.852566 0.040577214 0.066865512 0.036358857 0.018507273 -10.852566 0 688400 -10.852566 -10.852566 8.4885243e-05 4.4641187e-05 0.00014997389 6.004065e-05 -10.852566 0 688415 -10.852566 -10.852566 4.3631336e-05 4.2317725e-05 4.4321587e-05 4.4254697e-05 -10.852566 0 Loop time of 2.36199 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8525102964 -10.8525655342 -10.8525655342 Force two-norm initial, final = 0.0440977 2.60225e-07 Force max component initial, final = 0.0258195 1.1631e-07 Final line search alpha, max atom move = 0.5 5.81551e-08 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9646 | 1.9646 | 1.9646 | 0.0 | 83.18 Neigh | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.09 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 6.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Other | | 0.2458 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 688415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688415 -10.848879 -10.848879 4.8771138 -9.9922074 9.4825582 15.140991 -10.848879 0 688500 -10.849007 -10.849007 -0.11039667 -1.0784663 -0.028340866 0.77561713 -10.849007 0 688600 -10.849007 -10.849007 -0.011580635 -0.0025882041 0.02339675 -0.055550449 -10.849007 0 688700 -10.849007 -10.849007 0.0022574635 0.003377282 0.0014902512 0.0019048574 -10.849007 0 688770 -10.849007 -10.849007 1.5422874e-07 -5.4910991e-06 2.8092001e-06 3.1445853e-06 -10.849007 0 Loop time of 2.16315 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8488786126 -10.8490074774 -10.8490074774 Force two-norm initial, final = 0.0545221 2.88764e-07 Force max component initial, final = 0.0397421 6.15238e-08 Final line search alpha, max atom move = 0.5 3.07619e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8404 | 1.8404 | 1.8404 | 0.0 | 85.08 Neigh | 0.046431 | 0.046431 | 0.046431 | 0.0 | 2.15 Comm | 0.094488 | 0.094488 | 0.094488 | 0.0 | 4.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.181 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 688770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688770 -10.844686 -10.844686 5.6318477 -9.5662562 8.580245 17.881554 -10.844686 0 688800 -10.844849 -10.844849 0.52355876 0.018435678 0.99983864 0.55240197 -10.844849 0 688900 -10.844858 -10.844858 -0.020671136 -0.020076085 -0.0068870378 -0.035050287 -10.844858 0 689000 -10.844858 -10.844858 0.023461178 0.018878534 0.034527162 0.016977838 -10.844858 0 689100 -10.844858 -10.844858 -0.0061410796 -0.0055592034 -0.014629019 0.0017649839 -10.844858 0 689200 -10.844858 -10.844858 0.012269323 0.0073579859 0.021381326 0.0080686573 -10.844858 0 689300 -10.844858 -10.844858 0.0020378911 -0.00095782155 0.0030094284 0.0040620665 -10.844858 0 689400 -10.844858 -10.844858 -0.0014114525 -0.0048601162 -0.0028111203 0.0034368792 -10.844858 0 689500 -10.844858 -10.844858 0.00137037 -0.0078667414 0.0057526558 0.0062251955 -10.844858 0 689600 -10.844858 -10.844858 -0.0006601953 -0.0005930709 -0.0014355413 4.8026313e-05 -10.844858 0 689700 -10.844858 -10.844858 -0.0012547671 0.00030955196 -0.0021419859 -0.0019318673 -10.844858 0 689800 -10.844858 -10.844858 1.7343631e-05 1.1034973e-05 0.00013924538 -9.8249464e-05 -10.844858 0 689837 -10.844858 -10.844858 6.6172681e-06 2.1704871e-06 -7.6606356e-07 1.8447381e-05 -10.844858 0 Loop time of 6.43989 on 1 procs for 1067 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 = -10.8446858961 -10.8448581664 -10.8448581664 Force two-norm initial, final = 0.0588109 1.11776e-07 Force max component initial, final = 0.0469434 4.84249e-08 Final line search alpha, max atom move = 0.5 2.42125e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5418 | 5.5418 | 5.5418 | 0.0 | 86.05 Neigh | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.32 Comm | 0.25024 | 0.25024 | 0.25024 | 0.0 | 3.89 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.03 Other | | 0.6246 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 689837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689837 -10.840611 -10.840611 5.5280849 -8.5649481 7.2499828 17.89922 -10.840611 0 689900 -10.840779 -10.840779 -0.41362845 -0.44926249 -0.38824065 -0.40338222 -10.840779 0 690000 -10.84078 -10.84078 0.056547824 -0.12024427 0.23093201 0.058955735 -10.84078 0 690100 -10.84078 -10.84078 0.0080170141 0.021651973 -0.0067286554 0.009127725 -10.84078 0 690200 -10.84078 -10.84078 -0.048216847 -0.075405952 -0.10038465 0.03114006 -10.84078 0 690300 -10.84078 -10.84078 0.0059627698 0.0091428535 0.0018857158 0.0068597401 -10.84078 0 690399 -10.84078 -10.84078 7.8735581e-07 3.8076097e-06 -1.6859648e-06 2.404225e-07 -10.84078 0 Loop time of 3.41845 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 = -10.8406106363 -10.8407802138 -10.8407802138 Force two-norm initial, final = 0.0564994 1.3735e-08 Force max component initial, final = 0.0469991 1.00016e-08 Final line search alpha, max atom move = 1 1.00016e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9514 | 2.9514 | 2.9514 | 0.0 | 86.34 Neigh | 0.042162 | 0.042162 | 0.042162 | 0.0 | 1.23 Comm | 0.081503 | 0.081503 | 0.081503 | 0.0 | 2.38 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.63 Other | | 0.3217 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 690399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690399 -10.837106 -10.837106 4.9871063 -6.7929828 5.7943267 15.959975 -10.837106 0 690400 -10.837114 -10.837114 -3.6896781 -5.4657315 -2.3854135 -3.2178894 -10.837114 0 690500 -10.83724 -10.83724 -0.028169941 0.25720867 -0.21382052 -0.12789797 -10.83724 0 690600 -10.83724 -10.83724 0.026934918 0.029250701 0.036740996 0.014813057 -10.83724 0 690700 -10.83724 -10.83724 0.0067682729 0.0094581553 0.0084421481 0.0024045154 -10.83724 0 690763 -10.83724 -10.83724 -0.0038753122 -0.00387656 -0.0036217149 -0.0041276616 -10.83724 0 Loop time of 2.21065 on 1 procs for 364 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 = -10.8371060729 -10.8372403022 -10.8372403022 Force two-norm initial, final = 0.0489614 1.78122e-05 Force max component initial, final = 0.0419156 1.08398e-05 Final line search alpha, max atom move = 1 1.08398e-05 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8596 | 1.8596 | 1.8596 | 0.0 | 84.12 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 1.12 Comm | 0.074339 | 0.074339 | 0.074339 | 0.0 | 3.36 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.03 Other | | 0.2512 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 690763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690763 -10.834432 -10.834432 4.0768216 -4.6777877 4.2847373 12.623515 -10.834432 0 690800 -10.834511 -10.834511 0.51690097 1.0036838 -0.27403143 0.82105051 -10.834511 0 690900 -10.834517 -10.834517 0.14530803 0.062117708 0.071570369 0.30223602 -10.834517 0 691000 -10.834517 -10.834517 0.038953193 0.0545317 0.056544922 0.0057829579 -10.834517 0 691100 -10.834517 -10.834517 -0.0033347113 0.017733185 0.01119249 -0.038929808 -10.834517 0 691200 -10.834517 -10.834517 -0.001740676 -0.029456717 0.0053182479 0.018916441 -10.834517 0 691300 -10.834517 -10.834517 0.00014001299 0.00059263178 0.001283002 -0.0014555949 -10.834517 0 691369 -10.834517 -10.834517 0.00021754947 6.7439607e-05 0.00011902049 0.00046618831 -10.834517 0 Loop time of 3.65202 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 = -10.8344319361 -10.8345172082 -10.8345172082 Force two-norm initial, final = 0.0378725 1.3608e-06 Force max component initial, final = 0.0331593 1.22453e-06 Final line search alpha, max atom move = 1 1.22453e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1766 | 3.1766 | 3.1766 | 0.0 | 86.98 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 0.68 Comm | 0.13968 | 0.13968 | 0.13968 | 0.0 | 3.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.3096 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 691369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691369 -10.83271 -10.83271 2.8392174 -2.6686707 2.796713 8.3896098 -10.83271 0 691400 -10.832747 -10.832747 -0.036790129 -0.25202833 -0.13304744 0.27470538 -10.832747 0 691500 -10.832749 -10.832749 0.02846402 -0.022540073 0.083584337 0.024347796 -10.832749 0 691600 -10.832749 -10.832749 0.0030179937 0.001662633 -0.0036895382 0.011080886 -10.832749 0 691700 -10.832749 -10.832749 0.00014744177 0.00035137368 0.00012861348 -3.7661844e-05 -10.832749 0 691729 -10.832749 -10.832749 2.7645224e-07 -5.4846011e-06 5.5370248e-06 7.7693301e-07 -10.832749 0 Loop time of 2.1714 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8327096156 -10.8327492282 -10.8327492282 Force two-norm initial, final = 0.0248133 1.44837e-07 Force max component initial, final = 0.0220412 3.74694e-08 Final line search alpha, max atom move = 0.5 1.87347e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9158 | 1.9158 | 1.9158 | 0.0 | 88.23 Neigh | 0.003257 | 0.003257 | 0.003257 | 0.0 | 0.15 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 2.48 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.97 Other | | 0.1774 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 691729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691729 -10.831968 -10.831968 1.2671061 -1.2174582 1.3174243 3.7013522 -10.831968 0 691800 -10.831978 -10.831978 -0.09435124 -0.049412614 0.014901601 -0.24854271 -10.831978 0 691900 -10.831978 -10.831978 0.0028218865 0.0099169913 -0.012207974 0.010756643 -10.831978 0 692000 -10.831978 -10.831978 0.00035022887 7.8322864e-05 0.00030567964 0.00066668411 -10.831978 0 692084 -10.831978 -10.831978 -1.1276276e-07 -4.8094166e-06 2.1465081e-06 2.3246202e-06 -10.831978 0 Loop time of 2.14364 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8319684687 -10.8319778993 -10.8319778993 Force two-norm initial, final = 0.0111088 3.29591e-07 Force max component initial, final = 0.00972528 7.21379e-08 Final line search alpha, max atom move = 0.5 3.60689e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9106 | 1.9106 | 1.9106 | 0.0 | 89.13 Neigh | 0.022626 | 0.022626 | 0.022626 | 0.0 | 1.06 Comm | 0.053211 | 0.053211 | 0.053211 | 0.0 | 2.48 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.1564 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 692084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692084 -10.832202 -10.832202 -0.38354079 -0.11057954 -0.13468712 -0.90535572 -10.832202 0 692100 -10.832202 -10.832202 -0.013421528 -0.017799575 -0.051212082 0.028747072 -10.832202 0 692200 -10.832203 -10.832203 0.01151242 -0.00089931776 0.00071102237 0.034725556 -10.832203 0 692300 -10.832203 -10.832203 -0.0084017594 -0.0076975655 0.00071465016 -0.018222363 -10.832203 0 692400 -10.832203 -10.832203 0.01019368 0.011804028 0.0059302637 0.012846746 -10.832203 0 692500 -10.832203 -10.832203 -0.0041481393 0.0014955075 -0.0034627375 -0.010477188 -10.832203 0 692600 -10.832203 -10.832203 0.00056609524 0.0016077004 0.00096335319 -0.00087276786 -10.832203 0 692693 -10.832203 -10.832203 1.6375189e-05 -4.6276599e-06 1.3899822e-05 3.9853404e-05 -10.832203 0 Loop time of 3.6597 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 = -10.8322015788 -10.8322026048 -10.8322026048 Force two-norm initial, final = 0.00255206 1.11978e-07 Force max component initial, final = 0.00237893 1.0472e-07 Final line search alpha, max atom move = 1 1.0472e-07 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1668 | 3.1668 | 3.1668 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 3.82 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.03 Other | | 0.3517 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 692693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692693 -10.833393 -10.833393 -1.8467693 1.1480565 -1.546007 -5.1423574 -10.833393 0 692700 -10.833402 -10.833402 0.022118407 -0.065033531 -0.43727435 0.5686631 -10.833402 0 692800 -10.833407 -10.833407 0.075122156 0.16304849 0.018746233 0.043571744 -10.833407 0 692900 -10.833407 -10.833407 0.003741666 -0.0038856834 0.0096661942 0.0054444872 -10.833407 0 693000 -10.833407 -10.833407 0.0058789526 0.0041852267 -0.0074514642 0.020903095 -10.833407 0 693100 -10.833407 -10.833407 0.0011526163 0.0019533267 8.4412386e-05 0.0014201099 -10.833407 0 693200 -10.833407 -10.833407 7.4978084e-05 0.00011375511 4.0308211e-05 7.0870928e-05 -10.833407 0 693215 -10.833407 -10.833407 6.6343084e-05 -7.1503286e-05 -0.00016653688 0.00043706942 -10.833407 0 Loop time of 3.13444 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 = -10.8333927104 -10.8334070291 -10.8334070291 Force two-norm initial, final = 0.0147374 1.24489e-06 Force max component initial, final = 0.013512 1.14845e-06 Final line search alpha, max atom move = 1 1.14845e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7246 | 2.7246 | 2.7246 | 0.0 | 86.93 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.75 Comm | 0.059616 | 0.059616 | 0.059616 | 0.0 | 1.90 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.68 Other | | 0.305 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 693215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693215 -10.835509 -10.835509 -3.0096441 2.8525767 -2.9031059 -8.9784032 -10.835509 0 693300 -10.835553 -10.835553 0.38271066 0.45193403 0.011239186 0.68495877 -10.835553 0 693400 -10.835553 -10.835553 -0.0023121353 -0.0044423211 0.0094184973 -0.011912582 -10.835553 0 693500 -10.835553 -10.835553 -1.9600729e-06 -3.3282271e-05 6.5438994e-06 2.0858153e-05 -10.835553 0 693570 -10.835553 -10.835553 -2.659707e-08 2.9560696e-09 -1.0422854e-07 2.1481263e-08 -10.835553 0 Loop time of 2.17109 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8355085065 -10.8355534953 -10.8355534953 Force two-norm initial, final = 0.0264496 1.9396e-08 Force max component initial, final = 0.0235899 4.23046e-09 Final line search alpha, max atom move = 0.5 2.11523e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.783 | 1.783 | 1.783 | 0.0 | 82.12 Neigh | 0.025818 | 0.025818 | 0.025818 | 0.0 | 1.19 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 1.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.3282 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693570 -10.838472 -10.838472 -3.8694511 4.8941423 -4.2100906 -12.292405 -10.838472 0 693600 -10.838553 -10.838553 -0.26911664 -0.87889576 0.18193262 -0.11038679 -10.838553 0 693700 -10.838559 -10.838559 -0.031458209 -0.058476639 0.021628028 -0.057526018 -10.838559 0 693800 -10.838559 -10.838559 0.0076033612 -0.041065288 0.055502268 0.0083731032 -10.838559 0 693900 -10.838559 -10.838559 0.024210844 0.0019374908 0.047628172 0.023066869 -10.838559 0 694000 -10.838559 -10.838559 0.0042581055 0.0079549883 0.0057687068 -0.00094937853 -10.838559 0 694100 -10.838559 -10.838559 -0.00031283838 -0.0011733528 -0.00014028156 0.00037511919 -10.838559 0 694200 -10.838559 -10.838559 -0.00010016313 -0.00066380296 0.00090670621 -0.00054339263 -10.838559 0 694252 -10.838559 -10.838559 -0.00072429291 -0.001412526 -0.00051690408 -0.00024344864 -10.838559 0 Loop time of 4.11684 on 1 procs for 682 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 = -10.8384723571 -10.838558781 -10.838558781 Force two-norm initial, final = 0.037222 4.02891e-06 Force max component initial, final = 0.0322933 3.70994e-06 Final line search alpha, max atom move = 1 3.70994e-06 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3996 | 3.3996 | 3.3996 | 0.0 | 82.58 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 0.63 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 4.46 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.03 Other | | 0.506 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 694252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694252 -10.842134 -10.842134 -4.5815259 6.7433722 -5.5024295 -14.98552 -10.842134 0 694300 -10.842254 -10.842254 -0.63210376 -0.24158983 -0.79331674 -0.86140472 -10.842254 0 694400 -10.84226 -10.84226 -0.21726995 -0.58371389 -0.094131943 0.026035987 -10.84226 0 694500 -10.842262 -10.842262 0.085264971 0.23169713 0.25408963 -0.22999185 -10.842262 0 694600 -10.842263 -10.842263 -0.030456478 0.0018581253 -0.19235647 0.09912891 -10.842263 0 694700 -10.842264 -10.842264 0.015772872 0.020638377 6.4985799e-05 0.026615252 -10.842264 0 694800 -10.842264 -10.842264 0.026641925 4.6030947e-05 0.049881046 0.029998699 -10.842264 0 694900 -10.842264 -10.842264 0.0014270668 0.0026881836 0.0010453555 0.00054766115 -10.842264 0 695000 -10.842264 -10.842264 -0.00037977127 -0.00028398284 -0.00050574679 -0.00034958418 -10.842264 0 695013 -10.842264 -10.842264 0.00056844601 0.00073980753 0.00047964417 0.00048588633 -10.842264 0 Loop time of 4.55371 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 = -10.8421335574 -10.8422636355 -10.8422636355 Force two-norm initial, final = 0.0464074 2.67165e-06 Force max component initial, final = 0.0393624 1.94263e-06 Final line search alpha, max atom move = 1 1.94263e-06 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9052 | 3.9052 | 3.9052 | 0.0 | 85.76 Neigh | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.54 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 2.20 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.03 Other | | 0.5217 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 695013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695013 -10.846226 -10.846226 -5.0991399 8.0703771 -6.7641216 -16.603675 -10.846226 0 695100 -10.846387 -10.846387 0.33182698 0.20100406 0.5261768 0.2683001 -10.846387 0 695200 -10.846387 -10.846387 0.013895449 -0.0026444257 0.016437957 0.027892814 -10.846387 0 695300 -10.846387 -10.846387 -0.014059166 -0.095392407 0.006818851 0.04639606 -10.846387 0 695400 -10.846387 -10.846387 0.0031060333 -0.0026431642 -0.0024845548 0.014445819 -10.846387 0 695500 -10.846387 -10.846387 0.0042284155 0.0058306203 0.005518324 0.0013363023 -10.846387 0 695600 -10.846387 -10.846387 -0.00025264501 0.00042045766 0.00040291129 -0.001581304 -10.846387 0 695700 -10.846387 -10.846387 -0.0015387706 -0.0017485227 -0.0018126738 -0.0010551151 -10.846387 0 695800 -10.846387 -10.846387 -2.7592829e-05 -3.1246002e-06 -6.2932556e-06 -7.3360632e-05 -10.846387 0 695841 -10.846387 -10.846387 9.7560627e-05 -3.7803923e-05 0.00013724799 0.00019323781 -10.846387 0 Loop time of 4.97189 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 = -10.8462264063 -10.8463874402 -10.8463874402 Force two-norm initial, final = 0.0525908 6.33532e-07 Force max component initial, final = 0.0436049 5.07525e-07 Final line search alpha, max atom move = 1 5.07525e-07 Iterations, force evaluations = 828 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2439 | 4.2439 | 4.2439 | 0.0 | 85.36 Neigh | 0.044077 | 0.044077 | 0.044077 | 0.0 | 0.89 Comm | 0.18469 | 0.18469 | 0.18469 | 0.0 | 3.71 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.03 Other | | 0.4973 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 695841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695841 -10.850309 -10.850309 -5.2218123 8.7812204 -7.9680551 -16.478602 -10.850309 0 695900 -10.850467 -10.850467 -0.224457 -0.2897956 -0.23310577 -0.15046963 -10.850467 0 696000 -10.850469 -10.850469 0.0058447331 0.055013857 -0.0074709897 -0.030008668 -10.850469 0 696100 -10.85047 -10.85047 -0.039849966 -0.044204891 -0.072614003 -0.0027310051 -10.85047 0 696200 -10.85047 -10.85047 -0.015706255 0.066348556 -0.090932558 -0.022534763 -10.85047 0 696300 -10.85047 -10.85047 0.00010003134 0.0021901817 -0.0017914227 -9.8665003e-05 -10.85047 0 696400 -10.85047 -10.85047 0.00055285807 0.0013344529 -3.3152043e-06 0.00032743649 -10.85047 0 696500 -10.85047 -10.85047 6.0061785e-07 1.5489318e-05 -3.3105536e-06 -1.0376911e-05 -10.85047 0 696547 -10.85047 -10.85047 -9.1997827e-10 -1.4484821e-09 6.8861574e-10 -2.0000684e-09 -10.85047 0 Loop time of 4.23687 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8503092181 -10.8504695894 -10.8504695894 Force two-norm initial, final = 0.054217 5.22488e-10 Force max component initial, final = 0.043268 1.01644e-10 Final line search alpha, max atom move = 0.5 5.08221e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6331 | 3.6331 | 3.6331 | 0.0 | 85.75 Neigh | 0.047315 | 0.047315 | 0.047315 | 0.0 | 1.12 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 2.82 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.4354 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 696547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696547 -10.853739 -10.853739 -4.5107592 9.1591362 -8.869994 -13.82142 -10.853739 0 696600 -10.853852 -10.853852 0.25856559 0.85131506 0.022539208 -0.098157517 -10.853852 0 696700 -10.853855 -10.853855 0.05726047 0.10029519 0.1643109 -0.092824676 -10.853855 0 696800 -10.853855 -10.853855 -0.00065847556 0.0088217903 -0.0063537531 -0.0044434639 -10.853855 0 696899 -10.853855 -10.853855 -0.0001517266 -0.00027031819 -0.00012677186 -5.8089748e-05 -10.853855 0 Loop time of 2.12227 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8537393013 -10.853854874 -10.853854874 Force two-norm initial, final = 0.0500626 8.12527e-07 Force max component initial, final = 0.0362839 7.09341e-07 Final line search alpha, max atom move = 1 7.09341e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9471 | 1.9471 | 1.9471 | 0.0 | 91.75 Neigh | 0.021553 | 0.021553 | 0.021553 | 0.0 | 1.02 Comm | 0.033357 | 0.033357 | 0.033357 | 0.0 | 1.57 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.03 Other | | 0.1195 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 696899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696899 -10.855711 -10.855711 -2.6760559 9.2616059 -9.3470394 -7.9427344 -10.855711 0 696900 -10.855718 -10.855718 2.5180607 4.016428 0.7616984 2.7760559 -10.855718 0 697000 -10.855755 -10.855755 0.14287783 0.065483696 0.36980475 -0.0066549423 -10.855755 0 697100 -10.855755 -10.855755 -0.01334003 0.04535842 0.010629282 -0.096007791 -10.855755 0 697200 -10.855755 -10.855755 -0.073735274 -0.063744053 -0.21551705 0.058055278 -10.855755 0 697300 -10.855755 -10.855755 0.0052796391 0.0080399857 0.00446305 0.0033358816 -10.855755 0 697400 -10.855755 -10.855755 0.0055826262 -0.000199919 0.016259274 0.00068852352 -10.855755 0 697500 -10.855755 -10.855755 0.00067645612 0.00036454895 0.0015337082 0.00013111119 -10.855755 0 697600 -10.855755 -10.855755 0.0019106734 0.003676661 0.0012373969 0.00081796217 -10.855755 0 697700 -10.855755 -10.855755 0.00036009695 0.00043358885 0.00024569084 0.00040101118 -10.855755 0 697800 -10.855755 -10.855755 1.5210829e-06 2.6951002e-05 -2.6533447e-05 4.1456943e-06 -10.855755 0 697839 -10.855755 -10.855755 7.0958996e-06 -2.3398365e-06 1.4060941e-05 9.5665938e-06 -10.855755 0 Loop time of 5.62984 on 1 procs for 940 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 = -10.855710959 -10.8557554241 -10.8557554241 Force two-norm initial, final = 0.0406453 4.81411e-08 Force max component initial, final = 0.0245337 3.69111e-08 Final line search alpha, max atom move = 1 3.69111e-08 Iterations, force evaluations = 940 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7474 | 4.7474 | 4.7474 | 0.0 | 84.33 Neigh | 0.023549 | 0.023549 | 0.023549 | 0.0 | 0.42 Comm | 0.2291 | 0.2291 | 0.2291 | 0.0 | 4.07 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.038532 | 0.038532 | 0.038532 | 0.0 | 0.68 Other | | 0.591 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 697839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697839 -10.855428 -10.855428 0.29811559 8.8846899 -9.1783173 1.1879742 -10.855428 0 697900 -10.855438 -10.855438 0.23096033 0.37040437 0.28040895 0.042067664 -10.855438 0 698000 -10.855439 -10.855439 0.011955167 0.0073884201 0.023805149 0.0046719316 -10.855439 0 698100 -10.855439 -10.855439 -0.0040731928 -0.0096920917 0.0021978624 -0.0047253492 -10.855439 0 698200 -10.855439 -10.855439 0.0010623135 0.0018006393 6.216871e-05 0.0013241325 -10.855439 0 698292 -10.855439 -10.855439 -0.00028452275 -0.0004459893 -0.00035614926 -5.142969e-05 -10.855439 0 Loop time of 2.68844 on 1 procs for 453 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 = -10.8554276694 -10.855438595 -10.855438595 Force two-norm initial, final = 0.0337267 1.50913e-06 Force max component initial, final = 0.0240886 1.17026e-06 Final line search alpha, max atom move = 1 1.17026e-06 Iterations, force evaluations = 453 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073024 | 0.073024 | 0.073024 | 0.0 | 2.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.1874 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698292 -10.852386 -10.852386 4.0172403 7.7348762 -8.2282929 12.545138 -10.852386 0 698300 -10.852452 -10.852452 0.580057 -1.9732408 2.6883525 1.0250593 -10.852452 0 698400 -10.852479 -10.852479 -0.13613022 0.44460789 -0.12467146 -0.72832709 -10.852479 0 698500 -10.852479 -10.852479 -0.14697019 -0.040344503 -0.1178602 -0.28270587 -10.852479 0 698600 -10.85248 -10.85248 -0.044437156 -0.029381288 -0.066537391 -0.03739279 -10.85248 0 698700 -10.85248 -10.85248 0.0013536651 0.005995855 -0.01432958 0.01239472 -10.85248 0 698800 -10.85248 -10.85248 0.00090482231 -0.0081872064 0.0034779883 0.007423685 -10.85248 0 698900 -10.85248 -10.85248 0.00061933039 0.0038945838 -0.0071169336 0.005080341 -10.85248 0 699000 -10.85248 -10.85248 -0.0010050177 -0.00084452524 0.0012910896 -0.0034616176 -10.85248 0 699100 -10.85248 -10.85248 -7.3934307e-05 0.0001779536 3.9083643e-06 -0.00040366488 -10.85248 0 699162 -10.85248 -10.85248 -0.00011922465 -0.00021266543 -5.4156249e-05 -9.0852274e-05 -10.85248 0 Loop time of 5.2095 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8523860972 -10.8524796422 -10.8524796422 Force two-norm initial, final = 0.0449965 6.53722e-07 Force max component initial, final = 0.0329251 5.58148e-07 Final line search alpha, max atom move = 1 5.58148e-07 Iterations, force evaluations = 870 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6299 | 4.6299 | 4.6299 | 0.0 | 88.87 Neigh | 0.061224 | 0.061224 | 0.061224 | 0.0 | 1.18 Comm | 0.26766 | 0.26766 | 0.26766 | 0.0 | 5.14 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.03 Other | | 0.2487 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699162 -10.846654 -10.846654 7.8094652 5.8342752 -6.7001538 24.294274 -10.846654 0 699200 -10.846952 -10.846952 -0.088179578 -0.49755885 0.39882322 -0.1658031 -10.846952 0 699300 -10.846965 -10.846965 0.026788117 0.13311004 -0.039065684 -0.013680005 -10.846965 0 699400 -10.846965 -10.846965 -0.00030483359 0.001006967 -0.0028562402 0.00093477241 -10.846965 0 699500 -10.846966 -10.846966 -0.00082508946 -0.00058356421 -0.0010298441 -0.00086186011 -10.846966 0 699600 -10.846966 -10.846966 0.00037468483 -6.1172299e-05 -0.00023250356 0.0014177304 -10.846966 0 699700 -10.846966 -10.846966 -4.3609211e-06 -1.8962736e-06 -1.0516943e-05 -6.6954631e-07 -10.846966 0 699800 -10.846966 -10.846966 2.6925281e-07 -1.0832469e-06 3.2496283e-06 -1.358623e-06 -10.846966 0 699900 -10.846966 -10.846966 -8.5013245e-09 -5.8525121e-09 -1.491749e-08 -4.733971e-09 -10.846966 0 699915 -10.846966 -10.846966 -3.8132418e-09 -2.5944393e-09 -7.2325266e-09 -1.6127595e-09 -10.846966 0 Loop time of 4.50609 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8466538386 -10.8469655011 -10.8469655011 Force two-norm initial, final = 0.069502 2.14503e-11 Force max component initial, final = 0.0637698 1.89922e-11 Final line search alpha, max atom move = 1 1.89922e-11 Iterations, force evaluations = 753 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0512 | 4.0512 | 4.0512 | 0.0 | 89.91 Neigh | 0.047244 | 0.047244 | 0.047244 | 0.0 | 1.05 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 2.87 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.48 Other | | 0.2563 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 699915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699915 -10.838882 -10.838882 10.95129 3.4903727 -4.9364202 34.299919 -10.838882 0 700000 -10.839467 -10.839467 0.11958711 0.10505043 0.18432416 0.069386729 -10.839467 0 700100 -10.839469 -10.839469 0.026152284 0.027861633 -0.0026372506 0.053232471 -10.839469 0 700200 -10.83947 -10.83947 -0.026979697 -0.018167737 -0.036359042 -0.026412312 -10.83947 0 700300 -10.83947 -10.83947 -0.0061026321 -0.013880664 -0.00046832284 -0.0039589092 -10.83947 0 700400 -10.83947 -10.83947 -0.001293955 -0.010690877 0.011228368 -0.0044193565 -10.83947 0 700500 -10.83947 -10.83947 0.0056645303 0.010120709 0.0088589585 -0.0019860764 -10.83947 0 700532 -10.83947 -10.83947 0.0002540932 -1.8016304e-05 0.00033395495 0.00044634097 -10.83947 0 Loop time of 3.71951 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8388817407 -10.8394696538 -10.8394696538 Force two-norm initial, final = 0.0937519 1.61341e-06 Force max component initial, final = 0.0900573 1.17175e-06 Final line search alpha, max atom move = 1 1.17175e-06 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.42 | 3.42 | 3.42 | 0.0 | 91.95 Neigh | 0.049877 | 0.049877 | 0.049877 | 0.0 | 1.34 Comm | 0.059266 | 0.059266 | 0.059266 | 0.0 | 1.59 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.56 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.03 Other | | 0.1684 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700532 -10.83 -10.83 13.021312 1.190745 -3.2699832 41.143173 -10.83 0 700600 -10.830787 -10.830787 -0.66445362 -0.14669938 0.36381458 -2.210476 -10.830787 0 700700 -10.830813 -10.830813 -0.096858826 -0.18225215 -0.14269134 0.034367013 -10.830813 0 700800 -10.830813 -10.830813 -0.0095274401 -0.030532025 -0.022947756 0.02489746 -10.830813 0 700900 -10.830813 -10.830813 -0.010859134 -0.0060354363 -0.022213027 -0.004328938 -10.830813 0 701000 -10.830813 -10.830813 0.00095557112 0.0015802535 0.0049770191 -0.0036905593 -10.830813 0 701100 -10.830813 -10.830813 -0.001959832 0.00084582919 -0.0048977866 -0.0018275385 -10.830813 0 701200 -10.830813 -10.830813 0.00025087488 0.00077119831 -0.00019727212 0.00017869845 -10.830813 0 701228 -10.830813 -10.830813 -0.00036390466 -3.622289e-05 -0.00058745512 -0.00046803596 -10.830813 0 Loop time of 4.19594 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 = -10.8300002416 -10.8308128542 -10.8308128542 Force two-norm initial, final = 0.111169 2.22813e-06 Force max component initial, final = 0.108066 1.54372e-06 Final line search alpha, max atom move = 1 1.54372e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4514 | 3.4514 | 3.4514 | 0.0 | 82.26 Neigh | 0.051475 | 0.051475 | 0.051475 | 0.0 | 1.23 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 4.78 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.03 Other | | 0.4908 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 701228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701228 -10.820885 -10.820885 14.026657 -0.61007824 -1.9457064 44.635755 -10.820885 0 701300 -10.821801 -10.821801 2.4396256 0.43352275 4.9753823 1.9099719 -10.821801 0 701400 -10.82181 -10.82181 -0.051919475 -0.10269962 -0.097959086 0.044900286 -10.82181 0 701500 -10.82181 -10.82181 0.030482513 0.062986082 -0.022971693 0.051433149 -10.82181 0 701600 -10.82181 -10.82181 0.0062760249 0.0098337207 0.015659807 -0.0066654527 -10.82181 0 701700 -10.82181 -10.82181 1.6519074e-05 0.00054059489 0.00023936552 -0.0007304032 -10.82181 0 701763 -10.82181 -10.82181 1.093908e-05 1.018258e-05 -8.5261427e-07 2.3487273e-05 -10.82181 0 Loop time of 3.2737 on 1 procs for 535 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 = -10.8208847382 -10.8218104966 -10.8218104966 Force two-norm initial, final = 0.120251 7.58611e-08 Force max component initial, final = 0.117294 6.17138e-08 Final line search alpha, max atom move = 1 6.17138e-08 Iterations, force evaluations = 535 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 81.87 Neigh | 0.11144 | 0.11144 | 0.11144 | 0.0 | 3.40 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 4.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.65 Other | | 0.2977 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 701763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701763 -10.812198 -10.812198 14.056186 -1.8140382 -1.0688368 45.051432 -10.812198 0 701800 -10.813062 -10.813062 0.20887234 0.56129922 0.10128684 -0.035969048 -10.813062 0 701900 -10.813118 -10.813118 -0.0010426264 -0.06027943 0.010254607 0.046896944 -10.813118 0 702000 -10.813119 -10.813119 0.0031452471 0.0049418406 -0.0086544913 0.013148392 -10.813119 0 702100 -10.813119 -10.813119 2.5877343e-05 -5.9958059e-05 0.00024766001 -0.00011006992 -10.813119 0 702123 -10.813119 -10.813119 -2.2100949e-07 -1.6391146e-05 -2.0809572e-06 1.7809075e-05 -10.813119 0 Loop time of 2.23704 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8121983496 -10.8131185453 -10.8131185453 Force two-norm initial, final = 0.1213 1.23495e-07 Force max component initial, final = 0.118449 4.68203e-08 Final line search alpha, max atom move = 0.5 2.34102e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9289 | 1.9289 | 1.9289 | 0.0 | 86.22 Neigh | 0.066962 | 0.066962 | 0.066962 | 0.0 | 2.99 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 5.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.03 Other | | 0.1282 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 702123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702123 -10.804341 -10.804341 13.296295 -2.5041932 -0.53747168 42.930551 -10.804341 0 702200 -10.805153 -10.805153 0.38952489 -0.18299796 0.27222774 1.0793449 -10.805153 0 702300 -10.805165 -10.805165 0.18120472 0.36781265 -0.17203775 0.34783926 -10.805165 0 702400 -10.805165 -10.805165 0.011804994 0.024029207 0.014609745 -0.0032239708 -10.805165 0 702500 -10.805165 -10.805165 0.00040461255 -6.1231664e-05 0.0015264196 -0.0002513503 -10.805165 0 702600 -10.805165 -10.805165 -0.00033519099 -2.0553601e-05 -0.00047139634 -0.00051362304 -10.805165 0 702700 -10.805165 -10.805165 -2.2418801e-05 -0.00016889998 4.8020113e-05 5.3623464e-05 -10.805165 0 702800 -10.805165 -10.805165 1.0334273e-05 1.7355049e-05 5.0477854e-06 8.5999842e-06 -10.805165 0 702829 -10.805165 -10.805165 -5.4420673e-09 -5.1716849e-09 -4.4927893e-09 -6.6617276e-09 -10.805165 0 Loop time of 4.31517 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8043412929 -10.805165296 -10.805165296 Force two-norm initial, final = 0.115605 1.32326e-09 Force max component initial, final = 0.112936 2.75464e-10 Final line search alpha, max atom move = 0.5 1.37732e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6476 | 3.6476 | 3.6476 | 0.0 | 84.53 Neigh | 0.094577 | 0.094577 | 0.094577 | 0.0 | 2.19 Comm | 0.22205 | 0.22205 | 0.22205 | 0.0 | 5.15 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.3494 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 702829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702829 -10.803958 -10.803958 1.9044438 0.30232563 -0.73475782 6.1457635 -10.803958 0 702900 -10.803977 -10.803977 0.144021 0.16275 0.11063864 0.15867434 -10.803977 0 703000 -10.803977 -10.803977 -0.0098795678 -0.01770043 -0.0068694245 -0.0050688492 -10.803977 0 703100 -10.803977 -10.803977 -0.0023495772 -3.8830461e-05 0.0069965372 -0.014006438 -10.803977 0 703200 -10.803977 -10.803977 -0.000422996 -0.0015759958 -0.00014386483 0.00045087264 -10.803977 0 703300 -10.803977 -10.803977 -0.00012963858 -3.8260608e-05 -0.00019141898 -0.00015923615 -10.803977 0 703322 -10.803977 -10.803977 -1.2428912e-05 -0.00023397615 0.00059715415 -0.00040046473 -10.803977 0 Loop time of 2.9504 on 1 procs for 493 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 = -10.8039583622 -10.8039771125 -10.8039771125 Force two-norm initial, final = 0.0166602 2.00047e-06 Force max component initial, final = 0.0161766 1.57195e-06 Final line search alpha, max atom move = 1 1.57195e-06 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5012 | 2.5012 | 2.5012 | 0.0 | 84.78 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.07 Comm | 0.18077 | 0.18077 | 0.18077 | 0.0 | 6.13 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.021305 | 0.021305 | 0.021305 | 0.0 | 0.72 Other | | 0.2448 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 703322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703322 -10.796309 -10.796309 11.983391 -2.7848546 -0.36920378 39.104232 -10.796309 0 703400 -10.796973 -10.796973 0.65642238 2.9218455 -0.15662961 -0.79594881 -10.796973 0 703500 -10.796987 -10.796987 0.019843565 0.093507401 0.62535524 -0.65933195 -10.796987 0 703600 -10.796989 -10.796989 0.10986165 0.095142406 0.19634517 0.038097382 -10.796989 0 703700 -10.796989 -10.796989 0.064142793 0.17538594 0.034583619 -0.017541183 -10.796989 0 703800 -10.796989 -10.796989 0.012656172 0.015051372 -0.013711365 0.036628508 -10.796989 0 703900 -10.796989 -10.796989 0.0022505341 0.00087265579 0.00077106806 0.0051078785 -10.796989 0 704000 -10.796989 -10.796989 0.010267556 0.0020259308 0.016602999 0.012173738 -10.796989 0 704100 -10.796989 -10.796989 0.002315923 0.0023610147 0.0024166014 0.0021701529 -10.796989 0 704200 -10.796989 -10.796989 -1.0248741e-05 -1.8788634e-05 -1.4549404e-05 2.5918149e-06 -10.796989 0 704249 -10.796989 -10.796989 1.8673571e-07 5.3723694e-07 -4.920994e-06 4.9439642e-06 -10.796989 0 Loop time of 5.66543 on 1 procs for 927 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 = -10.7963087852 -10.7969891826 -10.7969891826 Force two-norm initial, final = 0.105364 2.45695e-08 Force max component initial, final = 0.102938 1.30142e-08 Final line search alpha, max atom move = 1 1.30142e-08 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9522 | 4.9522 | 4.9522 | 0.0 | 87.41 Neigh | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.66 Comm | 0.13245 | 0.13245 | 0.13245 | 0.0 | 2.34 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.03 Other | | 0.5412 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 704249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704249 -10.790543 -10.790543 9.9921339 -3.3421914 -0.13558133 33.454174 -10.790543 0 704300 -10.791028 -10.791028 0.24242134 -2.2471343 0.82401049 2.1503878 -10.791028 0 704400 -10.791046 -10.791046 0.12984084 0.18396829 -0.31758928 0.52314351 -10.791046 0 704500 -10.791047 -10.791047 -0.00176811 -0.012862622 -0.0010724656 0.008630758 -10.791047 0 704600 -10.791048 -10.791048 -0.0067266936 -0.014822898 -0.011614309 0.0062571268 -10.791048 0 704700 -10.791048 -10.791048 0.0011690669 0.001979276 0.0023228791 -0.00079495434 -10.791048 0 704800 -10.791048 -10.791048 -0.00075875262 -0.00025043079 -0.00084106877 -0.0011847583 -10.791048 0 704900 -10.791048 -10.791048 -0.00010747769 -0.00023972238 -0.00072236253 0.00063965184 -10.791048 0 705000 -10.791048 -10.791048 0.00016089157 0.00014703294 0.00015851957 0.00017712221 -10.791048 0 705019 -10.791048 -10.791048 -0.00019403346 -0.00023273149 -0.000175911 -0.00017345788 -10.791048 0 Loop time of 4.70138 on 1 procs for 770 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 = -10.7905425769 -10.7910475608 -10.7910475608 Force two-norm initial, final = 0.0903744 8.98708e-07 Force max component initial, final = 0.0881114 6.13294e-07 Final line search alpha, max atom move = 1 6.13294e-07 Iterations, force evaluations = 770 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9838 | 3.9838 | 3.9838 | 0.0 | 84.74 Neigh | 0.052661 | 0.052661 | 0.052661 | 0.0 | 1.12 Comm | 0.18355 | 0.18355 | 0.18355 | 0.0 | 3.90 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.03 Other | | 0.4796 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 705019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705019 -10.785771 -10.785771 8.1436837 -3.3111849 0.058800769 27.683435 -10.785771 0 705100 -10.786116 -10.786116 0.0087977454 0.14822197 -0.3485751 0.22674637 -10.786116 0 705200 -10.786124 -10.786124 -0.078387109 -0.086654292 -0.09126277 -0.057244265 -10.786124 0 705300 -10.786124 -10.786124 -0.057548386 -0.068028537 0.0085862312 -0.11320285 -10.786124 0 705400 -10.786124 -10.786124 -0.0050892832 -0.023386774 0.025658325 -0.017539401 -10.786124 0 705500 -10.786124 -10.786124 -0.0086610876 -0.0012977518 0.00051996414 -0.025205475 -10.786124 0 705600 -10.786124 -10.786124 0.00021045433 -0.00026151229 0.00173552 -0.00084264474 -10.786124 0 705700 -10.786124 -10.786124 0.0010553049 0.0014180686 0.0018251172 -7.727128e-05 -10.786124 0 705800 -10.786124 -10.786124 3.2008462e-08 -5.4774192e-06 -4.1700741e-06 9.7435187e-06 -10.786124 0 705900 -10.786124 -10.786124 5.4212748e-08 -9.1035296e-07 4.8071673e-07 5.9227447e-07 -10.786124 0 Loop time of 5.29047 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7857705867 -10.7861240741 -10.7861240741 Force two-norm initial, final = 0.0749681 3.13431e-09 Force max component initial, final = 0.0729461 2.39987e-09 Final line search alpha, max atom move = 1 2.39987e-09 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.626 | 4.626 | 4.626 | 0.0 | 87.44 Neigh | 0.070535 | 0.070535 | 0.070535 | 0.0 | 1.33 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 2.45 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.42 Other | | 0.4419 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 705900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705900 -10.781954 -10.781954 6.6356634 -2.5931896 0.25127101 22.248909 -10.781954 0 706000 -10.782186 -10.782186 -0.18153572 -0.40099462 0.27042239 -0.41403493 -10.782186 0 706100 -10.782187 -10.782187 -0.15242115 -0.25870891 -0.18153187 -0.017022676 -10.782187 0 706200 -10.782188 -10.782188 -0.074363192 -0.019316287 -0.043595992 -0.1601773 -10.782188 0 706300 -10.782188 -10.782188 0.00012310886 0.0036646642 -0.0041784212 0.00088308356 -10.782188 0 706400 -10.782188 -10.782188 0.0029428461 0.0025057554 0.0013548233 0.0049679597 -10.782188 0 706500 -10.782188 -10.782188 -0.00025810442 6.0638757e-05 -0.00033180647 -0.00050314555 -10.782188 0 706600 -10.782188 -10.782188 6.2805872e-06 -1.6841262e-05 2.500903e-05 1.0673993e-05 -10.782188 0 706700 -10.782188 -10.782188 1.0726615e-05 2.363632e-06 1.9218931e-05 1.0597283e-05 -10.782188 0 706800 -10.782188 -10.782188 -1.5700162e-07 1.8475065e-07 9.3330923e-07 -1.5890647e-06 -10.782188 0 706900 -10.782188 -10.782188 -3.3207907e-07 2.2632911e-07 -7.5851203e-07 -4.6405429e-07 -10.782188 0 706964 -10.782188 -10.782188 3.7438174e-07 4.9864843e-07 -5.0045724e-08 6.745425e-07 -10.782188 0 Loop time of 6.41137 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7819540377 -10.7821877431 -10.7821877431 Force two-norm initial, final = 0.0602508 2.39495e-09 Force max component initial, final = 0.0586491 1.77814e-09 Final line search alpha, max atom move = 0.5 8.89068e-10 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5447 | 5.5447 | 5.5447 | 0.0 | 86.48 Neigh | 0.046461 | 0.046461 | 0.046461 | 0.0 | 0.72 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 1.49 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.018363 | 0.018363 | 0.018363 | 0.0 | 0.29 Other | | 0.706 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706964 -10.779071 -10.779071 5.2193921 -1.6464165 0.32655553 16.978037 -10.779071 0 707000 -10.779199 -10.779199 0.53697072 0.21209127 0.46465381 0.93416709 -10.779199 0 707100 -10.779211 -10.779211 -0.016513485 -0.018562156 -0.023545203 -0.0074330967 -10.779211 0 707200 -10.779211 -10.779211 -0.0014567857 0.0029297274 -0.0014455107 -0.0058545738 -10.779211 0 707300 -10.779211 -10.779211 2.7793754e-05 -0.0005275055 -0.00028313586 0.00089402262 -10.779211 0 707344 -10.779211 -10.779211 0.00010039755 3.9310219e-05 -0.00031333943 0.00057522187 -10.779211 0 Loop time of 2.31066 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7790708747 -10.7792107851 -10.7792107851 Force two-norm initial, final = 0.0459052 1.81425e-06 Force max component initial, final = 0.0447696 1.51683e-06 Final line search alpha, max atom move = 1 1.51683e-06 Iterations, force evaluations = 380 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 81.23 Neigh | 0.047366 | 0.047366 | 0.047366 | 0.0 | 2.05 Comm | 0.16085 | 0.16085 | 0.16085 | 0.0 | 6.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.03 Other | | 0.2245 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 707344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707344 -10.777083 -10.777083 3.7123321 -0.88294638 0.27276788 11.747175 -10.777083 0 707400 -10.777148 -10.777148 -0.11319503 0.045845651 0.039837253 -0.42526799 -10.777148 0 707500 -10.777152 -10.777152 -0.12783682 0.014379609 -0.19419833 -0.20369175 -10.777152 0 707600 -10.777152 -10.777152 -0.054747377 -0.039254606 -0.09405015 -0.030937375 -10.777152 0 707700 -10.777152 -10.777152 -0.036055617 0.095093876 -0.14450605 -0.058754678 -10.777152 0 707800 -10.777152 -10.777152 -0.017439441 -0.017201646 -0.012892556 -0.022224121 -10.777152 0 707900 -10.777152 -10.777152 0.0073623117 0.004433534 0.0057537852 0.011899616 -10.777152 0 708000 -10.777152 -10.777152 -0.0020525968 0.00018132976 -0.0023480032 -0.0039911171 -10.777152 0 708098 -10.777152 -10.777152 -0.0003892524 -4.2930922e-05 -0.00022017376 -0.00090465251 -10.777152 0 Loop time of 4.56688 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 = -10.7770825847 -10.7771521925 -10.7771521925 Force two-norm initial, final = 0.0317274 2.57027e-06 Force max component initial, final = 0.0309845 2.38617e-06 Final line search alpha, max atom move = 1 2.38617e-06 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8031 | 3.8031 | 3.8031 | 0.0 | 83.28 Neigh | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.45 Comm | 0.21067 | 0.21067 | 0.21067 | 0.0 | 4.61 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.03 Other | | 0.5308 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 708098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708098 -10.775941 -10.775941 2.2472829 -0.25394437 0.24040533 6.7553877 -10.775941 0 708100 -10.775942 -10.775942 0.11469649 0.55093562 0.52562386 -0.73247001 -10.775942 0 708200 -10.775964 -10.775964 -0.043528057 -0.092344992 0.02475623 -0.06299541 -10.775964 0 708300 -10.775965 -10.775965 -0.040034726 -0.10650567 -0.068112211 0.054513707 -10.775965 0 708400 -10.775965 -10.775965 -0.057741381 -0.010748179 -0.20839052 0.045914556 -10.775965 0 708500 -10.775965 -10.775965 -0.075483225 -0.23295187 -0.040232284 0.046734473 -10.775965 0 708600 -10.775965 -10.775965 0.00081017411 0.0035904963 -0.0028491124 0.0016891385 -10.775965 0 708700 -10.775965 -10.775965 0.0082029877 0.0054540866 0.015279824 0.003875052 -10.775965 0 708800 -10.775965 -10.775965 6.7655931e-05 0.00014679172 1.5709082e-05 4.0466992e-05 -10.775965 0 708804 -10.775965 -10.775965 -6.4891513e-07 -5.8952798e-07 -1.026465e-06 -3.3075238e-07 -10.775965 0 Loop time of 4.24239 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7759406519 -10.7759650996 -10.7759650996 Force two-norm initial, final = 0.0182355 1.74146e-07 Force max component initial, final = 0.0178215 4.2091e-08 Final line search alpha, max atom move = 0.5 2.10455e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5437 | 3.5437 | 3.5437 | 0.0 | 83.53 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.58 Comm | 0.2007 | 0.2007 | 0.2007 | 0.0 | 4.73 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.03 Other | | 0.4716 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708804 -10.775618 -10.775618 0.6948789 -0.022402666 0.20163889 1.9054005 -10.775618 0 708900 -10.775621 -10.775621 -0.037165528 -0.03514521 -0.10812087 0.031769497 -10.775621 0 709000 -10.775621 -10.775621 -0.028854519 -0.07493273 -0.029759278 0.018128452 -10.775621 0 709100 -10.775621 -10.775621 -0.030155925 -0.036452131 -0.067599816 0.013584173 -10.775621 0 709200 -10.775621 -10.775621 -0.0065488977 -0.0087736305 -0.0082685128 -0.0026045499 -10.775621 0 709300 -10.775621 -10.775621 -0.0039262054 -0.005043571 -0.0055131159 -0.0012219294 -10.775621 0 709400 -10.775621 -10.775621 -0.0013114276 -0.0019752447 -0.0018136172 -0.00014542092 -10.775621 0 709500 -10.775621 -10.775621 -0.00050491966 -0.00076899467 -0.00083096268 8.5198353e-05 -10.775621 0 709600 -10.775621 -10.775621 0.00010303276 2.078524e-05 0.00033512462 -4.6811588e-05 -10.775621 0 709700 -10.775621 -10.775621 2.315693e-05 -2.9608283e-05 4.7023685e-05 5.2055387e-05 -10.775621 0 709800 -10.775621 -10.775621 0.00011358398 0.00026805302 -1.2763436e-05 8.5462341e-05 -10.775621 0 709801 -10.775621 -10.775621 -0.00014830529 1.7091094e-05 -0.0003160673 -0.00014593968 -10.775621 0 Loop time of 5.93965 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7756179072 -10.7756208726 -10.7756208726 Force two-norm initial, final = 0.00522311 9.34366e-07 Force max component initial, final = 0.00502727 8.33947e-07 Final line search alpha, max atom move = 1 8.33947e-07 Iterations, force evaluations = 997 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0038 | 5.0038 | 5.0038 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2063 | 0.2063 | 0.2063 | 0.0 | 3.47 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.018246 | 0.018246 | 0.018246 | 0.0 | 0.31 Other | | 0.711 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709801 -10.776104 -10.776104 -1.0840172 -0.39909034 0.072981345 -2.9259426 -10.776104 0 709900 -10.776109 -10.776109 0.033862635 0.040348733 0.047803987 0.013435186 -10.776109 0 710000 -10.776109 -10.776109 0.0010414294 0.003932001 -0.0098894286 0.0090817159 -10.776109 0 710100 -10.776109 -10.776109 -0.00034863539 -0.0003174092 -0.00042177993 -0.00030671705 -10.776109 0 710156 -10.776109 -10.776109 -5.1617463e-08 -1.4512982e-06 9.9248144e-07 3.0396436e-07 -10.776109 0 Loop time of 2.12321 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7761040171 -10.7761092123 -10.7761092123 Force two-norm initial, final = 0.00797207 2.79674e-07 Force max component initial, final = 0.00772018 6.37104e-08 Final line search alpha, max atom move = 0.5 3.18552e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8708 | 1.8708 | 1.8708 | 0.0 | 88.11 Neigh | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.05 Comm | 0.073655 | 0.073655 | 0.073655 | 0.0 | 3.47 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.03 Other | | 0.1769 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710156 -10.777408 -10.777408 -2.4499748 -0.002848505 0.034994898 -7.3820709 -10.777408 0 710200 -10.777436 -10.777436 0.090402727 0.055394322 0.10486247 0.11095139 -10.777436 0 710300 -10.777437 -10.777437 0.06570034 0.038984351 0.05747011 0.10064656 -10.777437 0 710400 -10.777437 -10.777437 0.079437148 0.029119452 0.13597722 0.073214768 -10.777437 0 710500 -10.777438 -10.777438 0.0053157415 0.011594845 0.073327549 -0.068975169 -10.777438 0 710600 -10.777438 -10.777438 -0.016788055 -0.028872181 -0.017029834 -0.0044621502 -10.777438 0 710700 -10.777438 -10.777438 -0.00081638525 0.0019286907 0.0013380579 -0.0057159043 -10.777438 0 710747 -10.777438 -10.777438 -6.2803572e-05 5.3519191e-05 0.00046700733 -0.00070893724 -10.777438 0 Loop time of 3.52635 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 = -10.777408031 -10.7774376527 -10.7774376527 Force two-norm initial, final = 0.0198855 2.27654e-06 Force max component initial, final = 0.0194767 1.87042e-06 Final line search alpha, max atom move = 1 1.87042e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0966 | 3.0966 | 3.0966 | 0.0 | 87.81 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.03 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 3.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.61 Other | | 0.2962 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710747 -10.779558 -10.779558 -3.6610828 0.72274187 -0.032856046 -11.673134 -10.779558 0 710800 -10.779631 -10.779631 0.091619813 -0.23143348 -0.014634341 0.52092726 -10.779631 0 710900 -10.779633 -10.779633 -0.028276344 -0.056326475 -0.011039325 -0.017463233 -10.779633 0 711000 -10.779633 -10.779633 -0.00053068578 -0.00081862609 -0.0036922104 0.0029187791 -10.779633 0 711085 -10.779633 -10.779633 0.00010603358 -8.1160354e-05 0.00040596128 -6.7001773e-06 -10.779633 0 Loop time of 2.05359 on 1 procs for 338 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 = -10.7795581012 -10.7796326605 -10.7796326605 Force two-norm initial, final = 0.031501 1.12488e-06 Force max component initial, final = 0.0307942 1.07075e-06 Final line search alpha, max atom move = 1 1.07075e-06 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 88.72 Neigh | 0.026808 | 0.026808 | 0.026808 | 0.0 | 1.31 Comm | 0.053287 | 0.053287 | 0.053287 | 0.0 | 2.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.1509 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 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 : 711085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711085 -10.782597 -10.782597 -4.8215677 1.586366 -0.13891639 -15.912153 -10.782597 0 711100 -10.78271 -10.78271 1.3107524 0.82113358 0.91741422 2.1937095 -10.78271 0 711200 -10.782733 -10.782733 -0.5935358 -0.64497612 -0.43115953 -0.70447176 -10.782733 0 711300 -10.782737 -10.782737 0.34283112 0.45129254 0.3460346 0.23116622 -10.782737 0 711400 -10.782737 -10.782737 -0.063807662 -0.092329914 -0.040315525 -0.058777547 -10.782737 0 711500 -10.782737 -10.782737 0.0064806175 0.011762228 0.0075407164 0.00013890825 -10.782737 0 711600 -10.782737 -10.782737 -1.7555403e-05 -0.00019518756 -0.00045030915 0.00059283049 -10.782737 0 711613 -10.782737 -10.782737 0.00069957477 -0.00036510119 0.00068456651 0.001779259 -10.782737 0 Loop time of 3.20872 on 1 procs for 528 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 = -10.7825974295 -10.7827374603 -10.7827374603 Force two-norm initial, final = 0.0430645 5.1494e-06 Force max component initial, final = 0.0419684 4.69275e-06 Final line search alpha, max atom move = 1 4.69275e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6819 | 2.6819 | 2.6819 | 0.0 | 83.58 Neigh | 0.086173 | 0.086173 | 0.086173 | 0.0 | 2.69 Comm | 0.076408 | 0.076408 | 0.076408 | 0.0 | 2.38 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.041843 | 0.041843 | 0.041843 | 0.0 | 1.30 Other | | 0.3222 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 711613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711613 -10.786562 -10.786562 -5.8864111 2.5225634 -0.10201877 -20.079778 -10.786562 0 711700 -10.786786 -10.786786 1.0391344 2.2320321 0.62527371 0.26009729 -10.786786 0 711800 -10.786787 -10.786787 -0.051501459 0.069832192 -0.096193127 -0.12814344 -10.786787 0 711900 -10.786788 -10.786788 0.01704321 0.025560993 0.010666932 0.014901706 -10.786788 0 712000 -10.786788 -10.786788 -0.0016791629 -0.00075498325 -0.00082836083 -0.0034541446 -10.786788 0 712100 -10.786788 -10.786788 -0.00049203478 0.00025836238 -0.00019070655 -0.0015437602 -10.786788 0 712141 -10.786788 -10.786788 -0.00037615441 -0.0005545113 -0.00084194268 0.00026799076 -10.786788 0 Loop time of 3.24839 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 = -10.7865620266 -10.7867875283 -10.7867875283 Force two-norm initial, final = 0.0544854 2.76474e-06 Force max component initial, final = 0.0529465 2.21942e-06 Final line search alpha, max atom move = 1 2.21942e-06 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9017 | 2.9017 | 2.9017 | 0.0 | 89.33 Neigh | 0.028073 | 0.028073 | 0.028073 | 0.0 | 0.86 Comm | 0.040195 | 0.040195 | 0.040195 | 0.0 | 1.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.2772 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712141 -10.791475 -10.791475 -7.0266919 3.1460153 0.070143255 -24.296234 -10.791475 0 712200 -10.791801 -10.791801 -0.19701104 -0.38021009 -0.083904441 -0.1269186 -10.791801 0 712300 -10.791808 -10.791808 0.058321954 -0.014383462 0.063145429 0.1262039 -10.791808 0 712400 -10.791809 -10.791809 0.020586359 0.0026642721 0.019300212 0.039794592 -10.791809 0 712500 -10.791809 -10.791809 0.014681124 0.00016882348 0.0089201733 0.034954376 -10.791809 0 712600 -10.791809 -10.791809 -0.00065292216 0.00076927183 -0.0022666724 -0.00046136588 -10.791809 0 712700 -10.791809 -10.791809 4.605452e-05 0.00010535511 2.0111175e-05 1.2697273e-05 -10.791809 0 712711 -10.791809 -10.791809 1.4912194e-05 -5.2263325e-07 2.8816869e-05 1.6442346e-05 -10.791809 0 Loop time of 3.49675 on 1 procs for 570 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 = -10.791475166 -10.7918087604 -10.7918087604 Force two-norm initial, final = 0.0659368 1.03974e-07 Force max component initial, final = 0.0640434 7.59341e-08 Final line search alpha, max atom move = 1 7.59341e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8916 | 2.8916 | 2.8916 | 0.0 | 82.69 Neigh | 0.089236 | 0.089236 | 0.089236 | 0.0 | 2.55 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 3.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.03 Other | | 0.3998 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 712711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712711 -10.797362 -10.797362 -8.4946266 3.035842 0.22810944 -28.747831 -10.797362 0 712800 -10.797824 -10.797824 0.006702762 -0.60440779 -0.19665075 0.82116683 -10.797824 0 712900 -10.797827 -10.797827 -0.019745547 -0.10125046 -0.17193719 0.21395101 -10.797827 0 713000 -10.797828 -10.797828 0.21847144 0.21309786 0.28745209 0.15486437 -10.797828 0 713100 -10.797831 -10.797831 0.063786971 0.075892554 0.035195836 0.080272521 -10.797831 0 713200 -10.797831 -10.797831 0.00094012754 0.0051734928 -0.0022139416 -0.00013916861 -10.797831 0 713300 -10.797831 -10.797831 0.016776005 0.016595186 0.009329829 0.024403 -10.797831 0 713400 -10.797831 -10.797831 0.00041804327 0.00019175901 0.00093184824 0.00013052258 -10.797831 0 713442 -10.797831 -10.797831 6.0125291e-05 4.1590036e-05 6.0730324e-05 7.8055514e-05 -10.797831 0 Loop time of 4.47816 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7973622112 -10.7978311252 -10.7978311252 Force two-norm initial, final = 0.0777706 6.06607e-07 Force max component initial, final = 0.0757479 2.05672e-07 Final line search alpha, max atom move = 0.5 1.02836e-07 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7645 | 3.7645 | 3.7645 | 0.0 | 84.06 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 2.88 Comm | 0.21464 | 0.21464 | 0.21464 | 0.0 | 4.79 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.03 Other | | 0.3683 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 28 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 : 713442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713442 -10.804248 -10.804248 -9.9797785 2.5141111 0.41661401 -32.870061 -10.804248 0 713500 -10.804846 -10.804846 -0.2173283 -0.11996846 -0.29701431 -0.23500213 -10.804846 0 713600 -10.804863 -10.804863 -0.012869127 -0.020889207 0.0068369242 -0.024555098 -10.804863 0 713700 -10.804864 -10.804864 -0.012704655 -0.0046292513 0.0042969682 -0.037781683 -10.804864 0 713800 -10.804864 -10.804864 7.2664484e-05 -3.170169e-05 0.0024076752 -0.0021579801 -10.804864 0 713900 -10.804864 -10.804864 0.00086328068 0.0009408032 0.00095564672 0.00069339213 -10.804864 0 713978 -10.804864 -10.804864 -0.0002008907 -0.00019293049 -0.00020425612 -0.00020548548 -10.804864 0 Loop time of 3.29931 on 1 procs for 536 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8042476606 -10.8048636213 -10.8048636213 Force two-norm initial, final = 0.0886715 9.9233e-07 Force max component initial, final = 0.0865693 5.41196e-07 Final line search alpha, max atom move = 1 5.41196e-07 Iterations, force evaluations = 536 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7511 | 2.7511 | 2.7511 | 0.0 | 83.38 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 4.08 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 3.59 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.03 Other | | 0.2936 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 713978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713978 -10.812087 -10.812087 -11.050533 2.1268235 0.75338639 -36.03181 -10.812087 0 714000 -10.812748 -10.812748 -0.70637329 1.0639392 -2.7800335 -0.4030255 -10.812748 0 714100 -10.812836 -10.812836 -0.043384754 0.028157614 -0.012912295 -0.14539958 -10.812836 0 714200 -10.812837 -10.812837 0.18402993 0.19840547 0.0060147375 0.34766958 -10.812837 0 714300 -10.812837 -10.812837 0.014976787 0.0090453791 0.030382778 0.0055022047 -10.812837 0 714400 -10.812837 -10.812837 0.0023589385 0.0021626377 0.002379439 0.0025347386 -10.812837 0 714500 -10.812837 -10.812837 0.0014579107 0.0013095277 0.00099492191 0.0020692824 -10.812837 0 714600 -10.812837 -10.812837 0.00082669971 0.00037163059 0.00058088786 0.0015275807 -10.812837 0 714638 -10.812837 -10.812837 8.7384016e-06 -4.7697691e-05 -0.00010802252 0.00018193542 -10.812837 0 Loop time of 4.08646 on 1 procs for 660 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8120871196 -10.8128368664 -10.8128368664 Force two-norm initial, final = 0.0971023 6.38233e-07 Force max component initial, final = 0.0948462 4.78927e-07 Final line search alpha, max atom move = 1 4.78927e-07 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4271 | 3.4271 | 3.4271 | 0.0 | 83.87 Neigh | 0.11803 | 0.11803 | 0.11803 | 0.0 | 2.89 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 2.51 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.53 Other | | 0.4169 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 38 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 : 714638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714638 -10.820721 -10.820721 -11.902038 1.3083743 1.1760681 -38.190557 -10.820721 0 714700 -10.821523 -10.821523 1.5221573 1.2392534 0.57154545 2.7556732 -10.821523 0 714800 -10.821553 -10.821553 0.19352763 -0.083974936 1.2329098 -0.56835199 -10.821553 0 714900 -10.821564 -10.821564 -0.55057825 -0.49948066 -0.81988267 -0.33237141 -10.821564 0 715000 -10.821571 -10.821571 0.087230385 -0.91571958 0.37588838 0.80152235 -10.821571 0 715100 -10.821573 -10.821573 -0.001376023 -0.011349872 0.0024134205 0.0048083821 -10.821573 0 715200 -10.821573 -10.821573 0.00035588747 -0.0016948332 0.0011580577 0.0016044379 -10.821573 0 715287 -10.821573 -10.821573 -0.00010100104 -0.00078196185 0.00019148879 0.00028746993 -10.821573 0 Loop time of 4.07738 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8207214278 -10.8215730805 -10.8215730805 Force two-norm initial, final = 0.102834 2.30738e-06 Force max component initial, final = 0.100472 2.05571e-06 Final line search alpha, max atom move = 1 2.05571e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3697 | 3.3697 | 3.3697 | 0.0 | 82.64 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 2.98 Comm | 0.18409 | 0.18409 | 0.18409 | 0.0 | 4.51 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.03 Other | | 0.4008 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 44 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 : 715287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715287 -10.829826 -10.829826 -12.143622 0.16718617 1.9528743 -38.550928 -10.829826 0 715300 -10.830459 -10.830459 -2.7609482 -1.7278706 -1.2976597 -5.2573143 -10.830459 0 715400 -10.830701 -10.830701 0.089072337 -0.0059997354 0.20857424 0.06464251 -10.830701 0 715500 -10.830701 -10.830701 0.036790112 -0.0068138608 0.037898208 0.07928599 -10.830701 0 715600 -10.830701 -10.830701 -0.0066193838 -0.013894508 -0.0085763155 0.0026126726 -10.830701 0 715700 -10.830701 -10.830701 0.00055391898 -2.2006438e-05 0.0012473004 0.00043646298 -10.830701 0 715789 -10.830701 -10.830701 -0.00038347582 -0.00034451796 -0.00032935401 -0.00047655549 -10.830701 0 Loop time of 3.15525 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 = -10.8298255835 -10.8307012136 -10.8307012136 Force two-norm initial, final = 0.103845 1.83696e-06 Force max component initial, final = 0.10136 1.25311e-06 Final line search alpha, max atom move = 1 1.25311e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6206 | 2.6206 | 2.6206 | 0.0 | 83.06 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 3.83 Comm | 0.097239 | 0.097239 | 0.097239 | 0.0 | 3.08 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.03 Other | | 0.3152 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 715789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715789 -10.838809 -10.838809 -11.531182 -1.4165893 3.1862112 -36.363169 -10.838809 0 715800 -10.839369 -10.839369 2.7771019 3.7253506 -0.81659395 5.4225491 -10.839369 0 715900 -10.839588 -10.839588 -0.18568421 -0.16647118 -0.17228631 -0.21829515 -10.839588 0 716000 -10.839595 -10.839595 -0.15491467 0.023410828 -0.24225668 -0.24589817 -10.839595 0 716100 -10.839595 -10.839595 -0.047856058 -0.089570612 0.0093465496 -0.063344112 -10.839595 0 716200 -10.839596 -10.839596 -0.0073486042 -0.0084604896 -0.0097777184 -0.0038076045 -10.839596 0 716251 -10.839596 -10.839596 -4.7846026e-05 0.00029927744 0.00056728942 -0.0010101049 -10.839596 0 Loop time of 2.9955 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 = -10.8388088868 -10.8395955609 -10.8395955609 Force two-norm initial, final = 0.0983 3.62121e-06 Force max component initial, final = 0.0955542 2.65466e-06 Final line search alpha, max atom move = 1 2.65466e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4925 | 2.4925 | 2.4925 | 0.0 | 83.21 Neigh | 0.15531 | 0.15531 | 0.15531 | 0.0 | 5.18 Comm | 0.13759 | 0.13759 | 0.13759 | 0.0 | 4.59 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.03 Other | | 0.2091 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 61 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 : 716251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716251 -10.846841 -10.846841 -9.9067679 -3.4150047 4.8770636 -31.182363 -10.846841 0 716300 -10.847377 -10.847377 -0.75168492 -6.8597528 0.18656675 4.4181313 -10.847377 0 716400 -10.847424 -10.847424 0.14927611 0.21999293 0.13283601 0.094999372 -10.847424 0 716500 -10.847425 -10.847425 0.076643625 0.12926697 0.043022359 0.057641543 -10.847425 0 716600 -10.847425 -10.847425 0.020573938 0.056639943 0.0032845457 0.0017973263 -10.847425 0 716700 -10.847425 -10.847425 -0.0014286258 -0.0011637568 -0.00075654541 -0.0023655751 -10.847425 0 716800 -10.847425 -10.847425 -6.4961769e-05 -8.1823268e-05 -0.00028641376 0.00017335172 -10.847425 0 716900 -10.847425 -10.847425 5.027875e-05 1.2542519e-05 4.4926624e-05 9.3367107e-05 -10.847425 0 716957 -10.847425 -10.847425 -7.3360707e-09 3.0338346e-07 -2.4238877e-07 -8.3002908e-08 -10.847425 0 Loop time of 4.43144 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8468408829 -10.8474248302 -10.8474248302 Force two-norm initial, final = 0.0854226 1.90081e-08 Force max component initial, final = 0.0818993 3.79806e-09 Final line search alpha, max atom move = 0.5 1.89903e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.647 | 3.647 | 3.647 | 0.0 | 82.30 Neigh | 0.16134 | 0.16134 | 0.16134 | 0.0 | 3.64 Comm | 0.12929 | 0.12929 | 0.12929 | 0.0 | 2.92 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.03 Other | | 0.4922 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 716957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716957 -10.853001 -10.853001 -7.3247873 -5.6813175 6.791862 -23.084906 -10.853001 0 717000 -10.85331 -10.85331 1.0967806 2.8730248 3.0386656 -2.6213487 -10.85331 0 717100 -10.853325 -10.853325 -0.0033126149 0.042051371 -0.050755412 -0.0012338042 -10.853325 0 717200 -10.853326 -10.853326 0.022336658 -0.010299481 0.046459873 0.030849581 -10.853326 0 717300 -10.853326 -10.853326 0.0066451388 0.029916835 -0.015905927 0.0059245077 -10.853326 0 717400 -10.853326 -10.853326 0.0062096507 0.00077980693 0.0064082741 0.011440871 -10.853326 0 717500 -10.853326 -10.853326 0.00084512398 -0.0020345863 0.0023384797 0.0022314785 -10.853326 0 717575 -10.853326 -10.853326 0.00017346529 -0.0005707492 -2.4495851e-06 0.0010935947 -10.853326 0 Loop time of 3.82026 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8530014779 -10.8533256509 -10.8533256509 Force two-norm initial, final = 0.0664236 3.25783e-06 Force max component initial, final = 0.0606074 2.87148e-06 Final line search alpha, max atom move = 1 2.87148e-06 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1928 | 3.1928 | 3.1928 | 0.0 | 83.58 Neigh | 0.13651 | 0.13651 | 0.13651 | 0.0 | 3.57 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 3.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.03 Other | | 0.3403 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717575 -10.856574 -10.856574 -4.0984594 -7.8914258 8.5964205 -13.000373 -10.856574 0 717600 -10.856674 -10.856674 -0.092141068 0.24129034 -0.18048901 -0.33722454 -10.856674 0 717700 -10.856681 -10.856681 0.22221633 0.28065053 0.38938302 -0.0033845579 -10.856681 0 717800 -10.856682 -10.856682 0.11782735 0.17834558 0.14565976 0.029476724 -10.856682 0 717900 -10.856683 -10.856683 0.090772193 0.090004457 0.11078945 0.071522676 -10.856683 0 718000 -10.856683 -10.856683 0.0072971408 -0.00026241387 0.011729985 0.010423851 -10.856683 0 718100 -10.856683 -10.856683 0.00089090947 0.0048512857 0.003319571 -0.0054981282 -10.856683 0 718200 -10.856683 -10.856683 -0.0066395253 -0.0035737633 -0.0086408243 -0.0077039885 -10.856683 0 718300 -10.856683 -10.856683 -0.0005363336 -0.0010837334 0.0012654249 -0.0017906923 -10.856683 0 718400 -10.856683 -10.856683 3.1177907e-05 -4.2450499e-07 -1.2826689e-05 0.00010678491 -10.856683 0 718444 -10.856683 -10.856683 2.0161467e-05 -2.1037666e-05 -7.1175934e-05 0.000152698 -10.856683 0 Loop time of 5.26236 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.856573928 -10.8566827131 -10.8566827131 Force two-norm initial, final = 0.0465775 4.48526e-07 Force max component initial, final = 0.0341219 4.00815e-07 Final line search alpha, max atom move = 1 4.00815e-07 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6086 | 4.6086 | 4.6086 | 0.0 | 87.58 Neigh | 0.0043399 | 0.0043399 | 0.0043399 | 0.0 | 0.08 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 2.76 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.03 Other | | 0.5023 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 718444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718444 -10.857355 -10.857355 -0.76096716 -9.6195346 9.8811912 -2.5445581 -10.857355 0 718500 -10.857369 -10.857369 -0.094850873 -0.14310241 -0.060117081 -0.081333127 -10.857369 0 718600 -10.857369 -10.857369 -0.061326227 -0.046417245 -0.0087524794 -0.12880896 -10.857369 0 718700 -10.857369 -10.857369 -0.00026849864 -0.0007036618 -0.00044759129 0.00034575718 -10.857369 0 718799 -10.857369 -10.857369 -6.4956731e-07 -1.1112497e-08 -1.3953907e-06 -5.421987e-07 -10.857369 0 Loop time of 2.1239 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8573551246 -10.8573694513 -10.8573694513 Force two-norm initial, final = 0.0368751 4.00079e-07 Force max component initial, final = 0.0259313 9.52153e-08 Final line search alpha, max atom move = 0.5 4.76077e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 6.16 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.2342 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718799 -10.85574 -10.85574 2.1690882 -10.495675 10.401048 6.6018918 -10.85574 0 718800 -10.855748 -10.855748 -2.72903 -2.677698 -1.7906412 -3.7187507 -10.855748 0 718900 -10.855774 -10.855774 0.0030986092 -0.071936051 0.054038328 0.027193551 -10.855774 0 719000 -10.855774 -10.855774 -0.0096767263 -0.011116428 -0.0041991664 -0.013714585 -10.855774 0 719100 -10.855774 -10.855774 0.00042376375 -0.00040845513 0.0015833586 9.6387795e-05 -10.855774 0 719127 -10.855774 -10.855774 4.938205e-05 0.0002676574 -1.1549722e-05 -0.00010796153 -10.855774 0 Loop time of 2.00572 on 1 procs for 328 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 = -10.8557400586 -10.8557743359 -10.8557743359 Force two-norm initial, final = 0.0426926 1.02171e-06 Force max component initial, final = 0.0275432 7.02638e-07 Final line search alpha, max atom move = 1 7.02638e-07 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7062 | 1.7062 | 1.7062 | 0.0 | 85.07 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 1.13 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 1.40 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.03 Other | | 0.2479 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719127 -10.85252 -10.85252 4.2451505 -10.589768 10.204044 13.121175 -10.85252 0 719200 -10.852619 -10.852619 0.78387813 -0.34082154 0.80819698 1.8842589 -10.852619 0 719300 -10.852621 -10.852621 0.012905953 0.023987644 -0.0042521219 0.018982336 -10.852621 0 719400 -10.852621 -10.852621 0.02013646 -0.018159455 0.015970946 0.06259789 -10.852621 0 719500 -10.852621 -10.852621 0.0021511013 0.0021818346 0.0025747522 0.0016967171 -10.852621 0 719600 -10.852621 -10.852621 -0.00055134287 -0.0014152238 -0.0010288575 0.00079005263 -10.852621 0 719700 -10.852621 -10.852621 1.2986976e-05 3.7174378e-05 2.4721582e-05 -2.2935033e-05 -10.852621 0 719736 -10.852621 -10.852621 -8.5988927e-06 -4.4273188e-06 -9.218834e-07 -2.0447476e-05 -10.852621 0 Loop time of 3.68273 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 = -10.8525201729 -10.8526209013 -10.8526209013 Force two-norm initial, final = 0.052355 5.65421e-08 Force max component initial, final = 0.0344355 5.36593e-08 Final line search alpha, max atom move = 1 5.36593e-08 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1996 | 3.1996 | 3.1996 | 0.0 | 86.88 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.61 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 3.37 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.03 Other | | 0.3352 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 719736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719736 -10.848576 -10.848576 5.1429906 -10.269355 9.3088164 16.389511 -10.848576 0 719800 -10.848722 -10.848722 -0.10446313 -0.13338848 -0.1071031 -0.072897813 -10.848722 0 719900 -10.848724 -10.848724 -0.064674246 -0.08186175 -0.055084891 -0.057076099 -10.848724 0 720000 -10.848724 -10.848724 -0.034014804 -0.047977344 -0.035778403 -0.018288665 -10.848724 0 720100 -10.848724 -10.848724 0.0007438433 0.027643367 0.012273299 -0.037685136 -10.848724 0 720200 -10.848724 -10.848724 -0.0007029472 -0.0096882091 0.0032207273 0.0043586402 -10.848724 0 720300 -10.848724 -10.848724 -0.0050391831 -0.0046266962 -0.0054623567 -0.0050284963 -10.848724 0 720400 -10.848724 -10.848724 0.0011883865 0.011023848 -0.0047440941 -0.0027145945 -10.848724 0 720500 -10.848724 -10.848724 -7.2922809e-05 2.9625369e-05 6.5818169e-06 -0.00025497561 -10.848724 0 720504 -10.848724 -10.848724 0.00058939502 0.0010120387 0.00036811341 0.00038803293 -10.848724 0 Loop time of 4.64066 on 1 procs for 768 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 = -10.8485756757 -10.848723973 -10.848723973 Force two-norm initial, final = 0.0572198 3.01153e-06 Force max component initial, final = 0.0430191 2.65749e-06 Final line search alpha, max atom move = 1 2.65749e-06 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.989 | 3.989 | 3.989 | 0.0 | 85.96 Neigh | 0.046234 | 0.046234 | 0.046234 | 0.0 | 1.00 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 2.79 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.03 Other | | 0.4743 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 720504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720504 -10.844637 -10.844637 5.1792942 -9.2233193 7.9652496 16.795952 -10.844637 0 720600 -10.844789 -10.844789 -0.010275633 0.081206404 -7.2841961e-05 -0.11196046 -10.844789 0 720700 -10.84479 -10.84479 -0.027120202 0.012782272 -0.10267947 0.0085365886 -10.84479 0 720800 -10.84479 -10.84479 0.093672151 0.039514864 0.048912401 0.19258919 -10.84479 0 720900 -10.84479 -10.84479 0.012152971 0.025206566 0.034451295 -0.023198947 -10.84479 0 721000 -10.84479 -10.84479 0.017102736 0.015576514 0.013330282 0.022401412 -10.84479 0 721100 -10.84479 -10.84479 -0.0012108021 -0.01236151 -0.00064143968 0.0093705429 -10.84479 0 721147 -10.84479 -10.84479 0.00049082368 0.00065903134 6.2999649e-05 0.00075044006 -10.84479 0 Loop time of 3.9134 on 1 procs for 643 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 = -10.8446369867 -10.8447900697 -10.8447900697 Force two-norm initial, final = 0.0554231 2.9236e-06 Force max component initial, final = 0.0440937 1.96994e-06 Final line search alpha, max atom move = 1 1.96994e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4255 | 3.4255 | 3.4255 | 0.0 | 87.53 Neigh | 0.063723 | 0.063723 | 0.063723 | 0.0 | 1.63 Comm | 0.04365 | 0.04365 | 0.04365 | 0.0 | 1.12 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.03 Other | | 0.3791 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 721147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721147 -10.841201 -10.841201 4.7652669 -7.2797796 6.3951543 15.180426 -10.841201 0 721200 -10.841322 -10.841322 -0.3889608 -0.38530888 -0.16587848 -0.61569503 -10.841322 0 721300 -10.841324 -10.841324 0.01580319 0.021161513 0.1350476 -0.10879954 -10.841324 0 721400 -10.841325 -10.841325 -0.10332421 -0.1803415 -0.050711558 -0.078919564 -10.841325 0 721500 -10.841325 -10.841325 0.13166021 -0.25244502 -0.024054585 0.67148024 -10.841325 0 721600 -10.841325 -10.841325 -0.018526487 -0.023506152 -0.029621705 -0.0024516041 -10.841325 0 721700 -10.841325 -10.841325 -0.0050092089 0.00029922482 -0.008167249 -0.0071596026 -10.841325 0 721800 -10.841325 -10.841325 -0.00017404207 0.00033398252 -0.00072144507 -0.00013466366 -10.841325 0 721859 -10.841325 -10.841325 -2.2855994e-05 -2.2355566e-05 -2.7303884e-05 -1.8908532e-05 -10.841325 0 Loop time of 4.27684 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8412008927 -10.8413254481 -10.8413254481 Force two-norm initial, final = 0.048172 3.86431e-07 Force max component initial, final = 0.0398599 9.0715e-08 Final line search alpha, max atom move = 0.5 4.53575e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6909 | 3.6909 | 3.6909 | 0.0 | 86.30 Neigh | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.05 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 2.49 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.03 Other | | 0.4756 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721859 -10.83856 -10.83856 3.9839318 -4.952029 4.7474052 12.156419 -10.83856 0 721900 -10.838636 -10.838636 0.070294935 0.08005347 0.098019306 0.032812029 -10.838636 0 722000 -10.83864 -10.83864 -0.16169488 -0.17731723 -0.12572899 -0.18203841 -10.83864 0 722100 -10.83864 -10.83864 -0.0089453938 -0.015060308 0.014512344 -0.026288217 -10.83864 0 722200 -10.83864 -10.83864 0.098217678 0.085493388 0.124012 0.085147642 -10.83864 0 722300 -10.83864 -10.83864 -0.00073354596 0.001270064 0.00086381949 -0.0043345214 -10.83864 0 722400 -10.83864 -10.83864 0.0020647841 0.0007908869 0.001120606 0.0042828595 -10.83864 0 722500 -10.83864 -10.83864 -1.1624731e-05 -1.4335675e-05 -1.4937293e-05 -5.601223e-06 -10.83864 0 722539 -10.83864 -10.83864 1.3194248e-06 1.0914266e-07 3.8463541e-07 3.4644964e-06 -10.83864 0 Loop time of 4.11515 on 1 procs for 680 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 = -10.8385595385 -10.8386401631 -10.8386401631 Force two-norm initial, final = 0.037393 1.05863e-08 Force max component initial, final = 0.0319253 9.09812e-09 Final line search alpha, max atom move = 1 9.09812e-09 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5596 | 3.5596 | 3.5596 | 0.0 | 86.50 Neigh | 0.0043616 | 0.0043616 | 0.0043616 | 0.0 | 0.11 Comm | 0.097764 | 0.097764 | 0.097764 | 0.0 | 2.38 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.03 Other | | 0.4518 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 722539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722539 -10.836855 -10.836855 2.8798047 -2.7037522 3.1075147 8.2356515 -10.836855 0 722600 -10.836893 -10.836893 0.48827397 -0.16745653 0.88416471 0.74811372 -10.836893 0 722700 -10.836894 -10.836894 -0.10648194 -0.1589472 -0.16985551 0.0093568854 -10.836894 0 722800 -10.836894 -10.836894 0.011246847 0.087960245 -0.091230742 0.037011038 -10.836894 0 722900 -10.836894 -10.836894 -0.021527699 -0.022237537 -0.061220513 0.018874954 -10.836894 0 723000 -10.836894 -10.836894 -0.0044136826 -0.003684986 -0.0043321267 -0.005223935 -10.836894 0 723100 -10.836894 -10.836894 2.9019068e-06 8.8410375e-05 -8.221436e-05 2.5097047e-06 -10.836894 0 723200 -10.836894 -10.836894 -2.6956304e-05 -6.1131081e-05 1.1730743e-05 -3.1468575e-05 -10.836894 0 723255 -10.836894 -10.836894 -2.8780214e-07 2.2790888e-06 1.6164922e-07 -3.3041445e-06 -10.836894 0 Loop time of 4.3382 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8368553221 -10.8368936469 -10.8368936469 Force two-norm initial, final = 0.0247169 1.96837e-08 Force max component initial, final = 0.0216318 8.67851e-09 Final line search alpha, max atom move = 0.5 4.33926e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6499 | 3.6499 | 3.6499 | 0.0 | 84.13 Neigh | 0.024818 | 0.024818 | 0.024818 | 0.0 | 0.57 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 2.94 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.03 Other | | 0.5342 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 723255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723255 -10.836132 -10.836132 1.3722465 -1.0773831 1.474506 3.7196166 -10.836132 0 723300 -10.836142 -10.836142 -0.31926754 -0.46513993 -0.30061815 -0.19204454 -10.836142 0 723400 -10.836142 -10.836142 0.0074792876 -0.0053121248 0.023707242 0.004042746 -10.836142 0 723500 -10.836142 -10.836142 0.0027294033 -0.0053620291 0.012148512 0.0014017266 -10.836142 0 723600 -10.836142 -10.836142 -0.0016281358 -0.0021961781 -0.0012273326 -0.0014608966 -10.836142 0 723606 -10.836142 -10.836142 -0.00014106617 -0.00028078632 2.0052451e-06 -0.00014441744 -10.836142 0 Loop time of 2.12003 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 = -10.8361324105 -10.8361417559 -10.8361417559 Force two-norm initial, final = 0.0111798 1.02431e-06 Force max component initial, final = 0.009771 7.37643e-07 Final line search alpha, max atom move = 1 7.37643e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 86.71 Neigh | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.10 Comm | 0.090066 | 0.090066 | 0.090066 | 0.0 | 4.25 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1887 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 723606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723606 -10.836385 -10.836385 -0.34994515 -0.045110344 -0.15612485 -0.84860025 -10.836385 0 723700 -10.836386 -10.836386 -0.03969534 -0.021722427 -0.093332451 -0.0040311411 -10.836386 0 723800 -10.836386 -10.836386 0.046748265 0.050159557 0.037756116 0.052329122 -10.836386 0 723900 -10.836386 -10.836386 -0.0065212227 -0.0089386517 0.01007162 -0.020696636 -10.836386 0 724000 -10.836386 -10.836386 0.0038032568 0.0046319768 0.0026474234 0.0041303701 -10.836386 0 724100 -10.836386 -10.836386 0.0045803543 0.0041570807 0.0092482867 0.0003356955 -10.836386 0 724200 -10.836386 -10.836386 0.00070549002 0.00127439 0.00097081545 -0.00012873539 -10.836386 0 724300 -10.836386 -10.836386 3.6915767e-05 0.0001822249 4.2495812e-06 -7.5727178e-05 -10.836386 0 724311 -10.836386 -10.836386 3.4271825e-06 3.3171806e-05 -1.7503422e-05 -5.3868368e-06 -10.836386 0 Loop time of 4.2208 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8363849051 -10.8363859223 -10.8363859223 Force two-norm initial, final = 0.00240949 1.22497e-07 Force max component initial, final = 0.00222929 8.71421e-08 Final line search alpha, max atom move = 0.5 4.3571e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5019 | 3.5019 | 3.5019 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20022 | 0.20022 | 0.20022 | 0.0 | 4.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.03 Other | | 0.5172 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724311 -10.837591 -10.837591 -1.8668776 1.1755967 -1.7428114 -5.0334181 -10.837591 0 724400 -10.837605 -10.837605 0.021990536 0.0083332603 0.047112262 0.010526086 -10.837605 0 724500 -10.837605 -10.837605 0.010491132 0.019853072 -0.032304098 0.043924421 -10.837605 0 724600 -10.837605 -10.837605 0.0093118532 0.010949538 0.041704208 -0.024718187 -10.837605 0 724700 -10.837605 -10.837605 -0.0019054316 -0.0042328506 0.00084671934 -0.0023301635 -10.837605 0 724800 -10.837605 -10.837605 -0.00098025535 -0.003804344 0.0011392632 -0.00027568518 -10.837605 0 724900 -10.837605 -10.837605 0.0014458805 0.0013604445 0.0042174458 -0.0012402488 -10.837605 0 725000 -10.837605 -10.837605 0.0022627342 0.0010508951 0.0053911911 0.00034611643 -10.837605 0 725100 -10.837605 -10.837605 -0.0014550991 -0.0021029792 -0.00054044088 -0.0017218772 -10.837605 0 725116 -10.837605 -10.837605 -0.00030925814 -0.00045738353 -0.00018571547 -0.00028467543 -10.837605 0 Loop time of 4.81539 on 1 procs for 805 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 = -10.8375906519 -10.8376047742 -10.8376047742 Force two-norm initial, final = 0.0146417 1.62177e-06 Force max component initial, final = 0.0132227 1.20144e-06 Final line search alpha, max atom move = 1 1.20144e-06 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1972 | 4.1972 | 4.1972 | 0.0 | 87.16 Neigh | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.49 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 2.71 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.03 Other | | 0.462 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 725116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725116 -10.839707 -10.839707 -2.9876557 3.0418714 -3.2519163 -8.7529221 -10.839707 0 725200 -10.83975 -10.83975 -0.053249548 0.13860971 0.092919687 -0.39127805 -10.83975 0 725300 -10.83975 -10.83975 -0.11686674 -0.11964246 -0.13062029 -0.10033746 -10.83975 0 725400 -10.83975 -10.83975 -0.0027911953 -0.012487463 -0.0083602566 0.012474134 -10.83975 0 725500 -10.83975 -10.83975 -0.00039717941 0.044187706 -0.0094988359 -0.035880408 -10.83975 0 725600 -10.83975 -10.83975 0.00057917345 0.0007222642 -0.00048397569 0.0014992318 -10.83975 0 725700 -10.83975 -10.83975 0.0019471379 0.00029935783 0.0046048901 0.00093716588 -10.83975 0 725800 -10.83975 -10.83975 -1.3964539e-05 2.3604785e-05 -5.6473898e-06 -5.9851013e-05 -10.83975 0 725818 -10.83975 -10.83975 2.6711219e-05 2.1499742e-05 2.0190285e-05 3.8443631e-05 -10.83975 0 Loop time of 4.19829 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 = -10.8397066397 -10.8397503566 -10.8397503566 Force two-norm initial, final = 0.0263378 1.82809e-07 Force max component initial, final = 0.0229922 1.00986e-07 Final line search alpha, max atom move = 1 1.00986e-07 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6881 | 3.6881 | 3.6881 | 0.0 | 87.85 Neigh | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.59 Comm | 0.14742 | 0.14742 | 0.14742 | 0.0 | 3.51 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.03 Other | | 0.3364 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 725818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725818 -10.84264 -10.84264 -3.8159051 5.2022697 -4.7122206 -11.937764 -10.84264 0 725900 -10.842719 -10.842719 -0.68211894 -0.7691997 -0.81096515 -0.46619197 -10.842719 0 726000 -10.842722 -10.842722 -0.028946127 0.019842241 0.14948201 -0.25616263 -10.842722 0 726100 -10.842723 -10.842723 -0.057564968 -0.023227867 -0.23376738 0.084300339 -10.842723 0 726200 -10.842723 -10.842723 0.11988311 0.099598248 0.049796284 0.2102548 -10.842723 0 726300 -10.842723 -10.842723 0.044961868 0.036665467 0.021589476 0.076630662 -10.842723 0 726400 -10.842723 -10.842723 0.022554717 0.017080119 0.01185162 0.038732413 -10.842723 0 726500 -10.842723 -10.842723 0.008986867 0.0062381731 0.0050885711 0.015633857 -10.842723 0 726600 -10.842723 -10.842723 -4.7128584e-06 -9.4205827e-06 -1.2883302e-05 8.1653097e-06 -10.842723 0 726700 -10.842723 -10.842723 -7.588322e-08 5.874795e-08 -2.4412104e-07 -4.2276571e-08 -10.842723 0 726800 -10.842723 -10.842723 -2.6320335e-10 -2.4094011e-09 -2.5670014e-09 4.1867924e-09 -10.842723 0 726828 -10.842723 -10.842723 -1.3982179e-11 2.7350179e-11 -2.6059754e-10 1.9130083e-10 -10.842723 0 Loop time of 6.0305 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.842639883 -10.8427228933 -10.8427228933 Force two-norm initial, final = 0.0370961 8.69429e-13 Force max component initial, final = 0.0313546 6.84399e-13 Final line search alpha, max atom move = 1 6.84399e-13 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1582 | 5.1582 | 5.1582 | 0.0 | 85.54 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.07 Comm | 0.32948 | 0.32948 | 0.32948 | 0.0 | 5.46 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.03 Other | | 0.5363 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 726828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726828 -10.84622 -10.84622 -4.4664371 7.191455 -6.1464096 -14.444357 -10.84622 0 726900 -10.846342 -10.846342 0.10677251 0.21059437 0.086728907 0.022994255 -10.846342 0 727000 -10.846343 -10.846343 -0.0067308626 -0.013269064 0.0027762172 -0.0096997406 -10.846343 0 727100 -10.846343 -10.846343 -0.0019515378 -0.0091411902 -0.0013437907 0.0046303677 -10.846343 0 727200 -10.846343 -10.846343 0.001537594 0.0026372105 0.0024234766 -0.00044790515 -10.846343 0 727234 -10.846343 -10.846343 -0.00092076945 -0.0011323651 -0.0011708903 -0.00045905294 -10.846343 0 Loop time of 2.45219 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 = -10.8462199207 -10.8463425975 -10.8463425975 Force two-norm initial, final = 0.0461864 4.63882e-06 Force max component initial, final = 0.0379327 3.07464e-06 Final line search alpha, max atom move = 1 3.07464e-06 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9973 | 1.9973 | 1.9973 | 0.0 | 81.45 Neigh | 0.045056 | 0.045056 | 0.045056 | 0.0 | 1.84 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 5.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.86 Other | | 0.2557 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 727234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727234 -10.850153 -10.850153 -4.8703872 8.6832484 -7.5238319 -15.770578 -10.850153 0 727300 -10.850295 -10.850295 0.055531636 0.25395341 0.012994047 -0.10035255 -10.850295 0 727400 -10.850299 -10.850299 0.2509904 0.066398699 0.31332499 0.37324752 -10.850299 0 727500 -10.8503 -10.8503 0.034138884 0.043279473 0.0033898902 0.055747288 -10.8503 0 727600 -10.8503 -10.8503 0.015349544 0.01500807 0.015699647 0.015340913 -10.8503 0 727700 -10.8503 -10.8503 0.0050089153 0.0090109648 0.0048008377 0.0012149433 -10.8503 0 727778 -10.8503 -10.8503 2.7703464e-06 3.658754e-05 1.2414546e-06 -2.9517955e-05 -10.8503 0 Loop time of 3.25412 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 = -10.850152652 -10.8502996922 -10.8502996922 Force two-norm initial, final = 0.0521099 1.52165e-07 Force max component initial, final = 0.0414084 9.60302e-08 Final line search alpha, max atom move = 1 9.60302e-08 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9299 | 2.9299 | 2.9299 | 0.0 | 90.04 Neigh | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.76 Comm | 0.12136 | 0.12136 | 0.12136 | 0.0 | 3.73 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.1769 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 727778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727778 -10.853955 -10.853955 -4.8393324 9.4307595 -8.7467271 -15.20203 -10.853955 0 727800 -10.854078 -10.854078 0.47678817 0.41181923 0.49940064 0.51914464 -10.854078 0 727900 -10.854093 -10.854093 -0.034062194 -0.10471832 0.060743472 -0.058211735 -10.854093 0 728000 -10.854093 -10.854093 -0.019851097 -0.0028138079 -0.053024876 -0.0037146076 -10.854093 0 728100 -10.854093 -10.854093 -0.0001849396 0.00031913755 -0.0017205591 0.00084660279 -10.854093 0 728200 -10.854093 -10.854093 0.00015442111 0.00057049769 0.00025459128 -0.00036182564 -10.854093 0 728300 -10.854093 -10.854093 -2.6775438e-06 3.5890897e-05 -1.2832645e-05 -3.1090884e-05 -10.854093 0 728400 -10.854093 -10.854093 -4.1999491e-08 -3.1028413e-08 -5.5522056e-08 -3.9448004e-08 -10.854093 0 728484 -10.854093 -10.854093 -7.2982808e-11 -4.7803455e-10 -7.9237432e-11 3.3832356e-10 -10.854093 0 Loop time of 4.24059 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8539553459 -10.8540933276 -10.8540933276 Force two-norm initial, final = 0.0530718 3.17791e-11 Force max component initial, final = 0.0399083 7.35288e-12 Final line search alpha, max atom move = 0.5 3.67644e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.548 | 3.548 | 3.548 | 0.0 | 83.67 Neigh | 0.026806 | 0.026806 | 0.026806 | 0.0 | 0.63 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 2.90 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.03 Other | | 0.541 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 12 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 : 728484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728484 -10.856931 -10.856931 -3.9057109 9.8085988 -9.6562385 -11.869493 -10.856931 0 728500 -10.857008 -10.857008 0.62764418 0.59944844 0.82879641 0.4546877 -10.857008 0 728600 -10.857019 -10.857019 0.1315231 0.11749497 -0.044288824 0.32136314 -10.857019 0 728700 -10.857019 -10.857019 0.0041240808 0.0020033654 0.003926269 0.006442608 -10.857019 0 728800 -10.857019 -10.857019 -0.0015644508 0.0042185573 -0.0082159639 -0.00069594585 -10.857019 0 728899 -10.857019 -10.857019 0.00048328904 0.00036420933 0.00059902536 0.00048663243 -10.857019 0 Loop time of 2.52119 on 1 procs for 415 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 = -10.8569310847 -10.857018984 -10.857018984 Force two-norm initial, final = 0.0482444 2.25573e-06 Force max component initial, final = 0.0311542 1.57238e-06 Final line search alpha, max atom move = 1 1.57238e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1233 | 2.1233 | 2.1233 | 0.0 | 84.22 Neigh | 0.026707 | 0.026707 | 0.026707 | 0.0 | 1.06 Comm | 0.072375 | 0.072375 | 0.072375 | 0.0 | 2.87 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.2979 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 728899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728899 -10.858243 -10.858243 -1.7339059 10.041444 -10.055511 -5.1876501 -10.858243 0 728900 -10.85825 -10.85825 1.9152443 2.7306801 0.63764417 2.3774085 -10.85825 0 729000 -10.858268 -10.858268 0.16940011 0.041096408 0.33240907 0.13469486 -10.858268 0 729100 -10.858269 -10.858269 0.00084119461 0.0027445235 5.9822219e-05 -0.00028076194 -10.858269 0 729200 -10.858269 -10.858269 -3.8138008e-06 -0.0001723744 -8.48517e-05 0.0002457847 -10.858269 0 729253 -10.858269 -10.858269 -5.6994681e-06 3.1048336e-05 -2.4219908e-05 -2.3926833e-05 -10.858269 0 Loop time of 2.14623 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8582432125 -10.8582685118 -10.8582685118 Force two-norm initial, final = 0.039851 1.69057e-07 Force max component initial, final = 0.0263894 8.14556e-08 Final line search alpha, max atom move = 0.5 4.07278e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 87.93 Neigh | 0.023612 | 0.023612 | 0.023612 | 0.0 | 1.10 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 0.60 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.98 Other | | 0.2014 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 729253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729253 -10.857127 -10.857127 1.4380492 9.5751855 -9.8299446 4.5689068 -10.857127 0 729300 -10.857149 -10.857149 0.11982092 0.13184387 0.19386384 0.033755055 -10.857149 0 729400 -10.85715 -10.85715 0.03055574 0.069902374 0.020694733 0.0010701129 -10.85715 0 729500 -10.85715 -10.85715 -0.041092839 -0.069717232 -0.012945001 -0.040616284 -10.85715 0 729600 -10.85715 -10.85715 0.0016055035 -0.0040501781 -0.017861059 0.026727748 -10.85715 0 729700 -10.85715 -10.85715 0.019819239 0.021251716 0.028154105 0.010051897 -10.85715 0 729800 -10.85715 -10.85715 0.0016239316 0.0019990767 0.0022054638 0.00066725451 -10.85715 0 729900 -10.85715 -10.85715 0.00058130634 0.00081779547 0.0006884291 0.00023769444 -10.85715 0 729969 -10.85715 -10.85715 4.2874294e-06 2.7872835e-06 4.7734968e-06 5.3015077e-06 -10.85715 0 Loop time of 4.24799 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8571274701 -10.8571500364 -10.8571500364 Force two-norm initial, final = 0.0381026 1.13236e-07 Force max component initial, final = 0.0257958 2.52809e-08 Final line search alpha, max atom move = 0.5 1.26404e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5746 | 3.5746 | 3.5746 | 0.0 | 84.15 Neigh | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.05 Comm | 0.16017 | 0.16017 | 0.16017 | 0.0 | 3.77 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.03 Other | | 0.5094 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 729969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729969 -10.853197 -10.853197 5.2451026 8.2641161 -8.7930841 16.264276 -10.853197 0 730000 -10.853335 -10.853335 -0.49975356 -0.34836904 -1.4735206 0.32262899 -10.853335 0 730100 -10.853343 -10.853343 -0.25100865 0.18657864 -0.027634538 -0.91197004 -10.853343 0 730200 -10.853345 -10.853345 0.086385228 0.17290348 -0.077053635 0.16330583 -10.853345 0 730300 -10.853346 -10.853346 -0.14352383 -0.025518905 -0.088620605 -0.31643199 -10.853346 0 730400 -10.853347 -10.853347 -0.018652917 0.061154892 -0.020403711 -0.096709932 -10.853347 0 730500 -10.853347 -10.853347 -0.00022561783 0.00023732009 -0.00041036436 -0.00050380924 -10.853347 0 730600 -10.853347 -10.853347 -0.00017726489 -0.00010605666 0.00021005712 -0.00063579514 -10.853347 0 730683 -10.853347 -10.853347 6.2241568e-09 -1.2864282e-07 1.346394e-07 1.2675893e-08 -10.853347 0 Loop time of 4.23971 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8531967538 -10.8533469747 -10.8533469747 Force two-norm initial, final = 0.0540948 7.79486e-09 Force max component initial, final = 0.0426829 1.99283e-09 Final line search alpha, max atom move = 0.5 9.96414e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7183 | 3.7183 | 3.7183 | 0.0 | 87.70 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.05 Comm | 0.16787 | 0.16787 | 0.16787 | 0.0 | 3.96 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.3499 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 730683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730683 -10.846669 -10.846669 8.9594958 6.1827719 -7.1603037 27.856019 -10.846669 0 730700 -10.847013 -10.847013 0.61736971 0.68561869 0.55615414 0.61033628 -10.847013 0 730800 -10.847073 -10.847073 0.18568285 0.16133101 0.19595253 0.19976501 -10.847073 0 730900 -10.847073 -10.847073 0.0090435927 -0.014654382 0.0083461292 0.033439031 -10.847073 0 731000 -10.847073 -10.847073 -0.0013712489 -0.0014403142 -0.0023196508 -0.00035378154 -10.847073 0 731100 -10.847073 -10.847073 -0.00079969981 -0.0008734674 -0.00010805443 -0.0014175776 -10.847073 0 731200 -10.847073 -10.847073 -0.00016567327 -0.00017017331 0.00011131364 -0.00043816013 -10.847073 0 731300 -10.847073 -10.847073 -0.00011775412 -0.00020728749 8.8534952e-05 -0.00023450983 -10.847073 0 731392 -10.847073 -10.847073 7.2274353e-07 -1.2096817e-05 -1.550674e-05 2.9771788e-05 -10.847073 0 Loop time of 4.23563 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8466691908 -10.847073025 -10.847073025 Force two-norm initial, final = 0.0790561 2.4908e-07 Force max component initial, final = 0.0731163 7.81351e-08 Final line search alpha, max atom move = 0.5 3.90675e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5199 | 3.5199 | 3.5199 | 0.0 | 83.10 Neigh | 0.065604 | 0.065604 | 0.065604 | 0.0 | 1.55 Comm | 0.19701 | 0.19701 | 0.19701 | 0.0 | 4.65 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.03 Other | | 0.4515 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 731392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731392 -10.838298 -10.838298 11.854753 3.6660679 -5.3194833 37.217675 -10.838298 0 731400 -10.838782 -10.838782 -4.8142403 -9.7264925 -13.679439 8.9632106 -10.838782 0 731500 -10.838984 -10.838984 0.23558837 0.19539162 0.29199294 0.21938054 -10.838984 0 731600 -10.838984 -10.838984 -0.11399089 -0.13011761 -0.0883487 -0.12350637 -10.838984 0 731700 -10.838984 -10.838984 0.083749951 0.13362673 0.03959468 0.078028448 -10.838984 0 731800 -10.838984 -10.838984 0.0057212085 0.0070227678 0.0041216782 0.0060191793 -10.838984 0 731899 -10.838984 -10.838984 -0.00043275776 -0.00036503915 -0.00044801596 -0.00048521818 -10.838984 0 Loop time of 3.05898 on 1 procs for 507 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 = -10.8382976286 -10.8389842605 -10.8389842605 Force two-norm initial, final = 0.101678 2.19286e-06 Force max component initial, final = 0.0977182 1.27381e-06 Final line search alpha, max atom move = 1 1.27381e-06 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5648 | 2.5648 | 2.5648 | 0.0 | 83.84 Neigh | 0.069522 | 0.069522 | 0.069522 | 0.0 | 2.27 Comm | 0.096103 | 0.096103 | 0.096103 | 0.0 | 3.14 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.3274 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 731899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731899 -10.829026 -10.829026 13.619576 1.2451281 -3.6584602 43.272059 -10.829026 0 731900 -10.829069 -10.829069 -8.2772346 -9.5017663 -10.469252 -4.8606851 -10.829069 0 732000 -10.829917 -10.829917 -0.67537933 1.2934675 -3.8138196 0.49421408 -10.829917 0 732100 -10.82992 -10.82992 -0.049949232 -0.076324973 -0.013277958 -0.060244765 -10.82992 0 732200 -10.82992 -10.82992 0.0039898445 0.012206136 -0.0071334799 0.0068968775 -10.82992 0 732300 -10.82992 -10.82992 0.00019290434 0.0018789325 0.0013334977 -0.0026337172 -10.82992 0 732400 -10.82992 -10.82992 0.00017759801 0.00010953133 7.6072739e-05 0.00034718995 -10.82992 0 732465 -10.82992 -10.82992 1.0263191e-05 2.8751358e-05 3.9841614e-05 -3.7803398e-05 -10.82992 0 Loop time of 3.45713 on 1 procs for 566 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 = -10.8290263786 -10.8299201519 -10.8299201519 Force two-norm initial, final = 0.116966 1.66577e-07 Force max component initial, final = 0.113661 1.04702e-07 Final line search alpha, max atom move = 1 1.04702e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.958 | 2.958 | 2.958 | 0.0 | 85.56 Neigh | 0.06882 | 0.06882 | 0.06882 | 0.0 | 1.99 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 3.91 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.62 Other | | 0.2735 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 22 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732465 -10.819694 -10.819694 14.365431 -0.60578011 -2.3609253 46.062998 -10.819694 0 732500 -10.820607 -10.820607 -0.046450063 -2.1357075 4.7327589 -2.7364015 -10.820607 0 732600 -10.820675 -10.820675 0.013003781 -0.0022564386 0.0330296 0.0082381832 -10.820675 0 732700 -10.820675 -10.820675 0.012384699 -0.018643702 -0.0021715239 0.057969322 -10.820675 0 732800 -10.820675 -10.820675 0.0013993805 0.0013986938 -0.0026471838 0.0054466315 -10.820675 0 732900 -10.820675 -10.820675 -1.974558e-05 2.3910782e-05 5.3072073e-05 -0.0001362196 -10.820675 0 732946 -10.820675 -10.820675 1.6428829e-06 3.8676789e-08 3.7779809e-07 4.5121738e-06 -10.820675 0 Loop time of 3.01183 on 1 procs for 481 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 = -10.8196938331 -10.8206747866 -10.8206747866 Force two-norm initial, final = 0.124135 1.87831e-08 Force max component initial, final = 0.121051 1.18566e-08 Final line search alpha, max atom move = 1 1.18566e-08 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5534 | 2.5534 | 2.5534 | 0.0 | 84.78 Neigh | 0.12125 | 0.12125 | 0.12125 | 0.0 | 4.03 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 4.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.03 Other | | 0.2152 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 732946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732946 -10.810913 -10.810913 14.281087 -1.7295153 -1.3877793 45.960556 -10.810913 0 733000 -10.811827 -10.811827 -5.8017439 -10.055525 -3.2804077 -4.069299 -10.811827 0 733100 -10.811866 -10.811866 0.04601925 0.050831282 -0.012037407 0.099263874 -10.811866 0 733200 -10.811866 -10.811866 -0.0084269105 -0.033714732 -0.010422661 0.018856661 -10.811866 0 733300 -10.811866 -10.811866 1.3542402e-05 -0.00017215639 0.00026411469 -5.13311e-05 -10.811866 0 733400 -10.811866 -10.811866 -0.00014498026 -0.00026761468 -0.00028711199 0.00011978588 -10.811866 0 733500 -10.811866 -10.811866 7.6211166e-05 0.00010037404 0.00011412066 1.4138804e-05 -10.811866 0 733600 -10.811866 -10.811866 -1.7132902e-06 -5.5514751e-07 -8.6939468e-07 -3.7153285e-06 -10.811866 0 733652 -10.811866 -10.811866 3.2608265e-09 1.5002924e-09 5.3405958e-09 2.9415912e-09 -10.811866 0 Loop time of 4.35586 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8109126181 -10.8118664099 -10.8118664099 Force two-norm initial, final = 0.123752 5.95125e-10 Force max component initial, final = 0.120848 1.48321e-10 Final line search alpha, max atom move = 0.5 7.41607e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6439 | 3.6439 | 3.6439 | 0.0 | 83.65 Neigh | 0.17843 | 0.17843 | 0.17843 | 0.0 | 4.10 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 3.33 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.03 Other | | 0.3867 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 733652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733652 -10.803044 -10.803044 13.431597 -2.3816468 -0.77362689 43.450065 -10.803044 0 733700 -10.803836 -10.803836 -0.8763523 -0.86059184 -0.49246368 -1.2760014 -10.803836 0 733800 -10.803884 -10.803884 0.016313881 0.028017752 0.0021860733 0.018737818 -10.803884 0 733900 -10.803884 -10.803884 0.031930675 0.06216416 -0.015361329 0.048989193 -10.803884 0 734000 -10.803884 -10.803884 -0.026242818 -0.027850717 -0.024303261 -0.026574476 -10.803884 0 734100 -10.803884 -10.803884 0.00048945857 -0.0012841788 0.0009858244 0.0017667301 -10.803884 0 734200 -10.803884 -10.803884 -0.00026992464 -3.8741103e-05 -0.00056796297 -0.00020306984 -10.803884 0 734300 -10.803884 -10.803884 -7.8817246e-06 -7.0541596e-06 -7.6944545e-06 -8.8965598e-06 -10.803884 0 734364 -10.803884 -10.803884 -4.2307996e-08 -4.8193788e-08 -5.2433844e-08 -2.6296358e-08 -10.803884 0 Loop time of 4.38039 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8030435091 -10.8038842608 -10.8038842608 Force two-norm initial, final = 0.116987 1.01899e-08 Force max component initial, final = 0.114313 2.13998e-09 Final line search alpha, max atom move = 0.5 1.06999e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6451 | 3.6451 | 3.6451 | 0.0 | 83.22 Neigh | 0.079712 | 0.079712 | 0.079712 | 0.0 | 1.82 Comm | 0.22276 | 0.22276 | 0.22276 | 0.0 | 5.09 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.03 Other | | 0.4311 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 734364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734364 -10.802991 -10.802991 1.4413277 0.22787246 -0.51034348 4.6064541 -10.802991 0 734400 -10.803001 -10.803001 -0.0030464847 0.065654713 0.065457402 -0.14025157 -10.803001 0 734500 -10.803002 -10.803002 0.071495645 0.082665203 0.079610284 0.052211447 -10.803002 0 734600 -10.803002 -10.803002 0.035758308 0.018861832 -0.014195748 0.10260884 -10.803002 0 734700 -10.803002 -10.803002 -0.00655342 -0.01337548 -0.019239851 0.012955072 -10.803002 0 734800 -10.803002 -10.803002 -0.0086989367 -0.013839508 -0.0033972853 -0.0088600162 -10.803002 0 734900 -10.803002 -10.803002 -0.00018012811 -0.00024108833 -0.00012340977 -0.00017588623 -10.803002 0 735000 -10.803002 -10.803002 -2.5929754e-05 -3.1378693e-05 -2.7412072e-05 -1.8998496e-05 -10.803002 0 735021 -10.803002 -10.803002 -6.4173185e-06 4.709909e-06 -1.4413711e-05 -9.5481534e-06 -10.803002 0 Loop time of 3.93351 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8029910754 -10.8030016419 -10.8030016419 Force two-norm initial, final = 0.0124762 5.25868e-08 Force max component initial, final = 0.0121261 3.79455e-08 Final line search alpha, max atom move = 1 3.79455e-08 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3414 | 3.3414 | 3.3414 | 0.0 | 84.95 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.05 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 2.98 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.03 Other | | 0.4712 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 735021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735021 -10.795352 -10.795352 11.985551 -2.7421543 -0.50346895 39.202276 -10.795352 0 735100 -10.796013 -10.796013 -1.1971635 0.35698652 -2.2922196 -1.6562573 -10.796013 0 735200 -10.79603 -10.79603 0.7606347 1.4761542 0.25659474 0.5491552 -10.79603 0 735300 -10.796033 -10.796033 -0.069342378 0.12950206 -0.25559381 -0.081935384 -10.796033 0 735400 -10.796034 -10.796034 -0.052432374 0.2583039 -0.40583628 -0.0097647363 -10.796034 0 735500 -10.796034 -10.796034 -0.03156562 -0.0052497013 -0.065892054 -0.023555105 -10.796034 0 735600 -10.796034 -10.796034 0.0041509449 0.0060128259 0.0023614487 0.00407856 -10.796034 0 735700 -10.796034 -10.796034 -0.00079947394 -0.00090138349 -0.00067827463 -0.0008187637 -10.796034 0 735800 -10.796034 -10.796034 0.00066859716 0.00099812752 0.00035745592 0.00065020803 -10.796034 0 735900 -10.796034 -10.796034 -0.0014358397 -0.0010793853 -0.0020748223 -0.0011533114 -10.796034 0 735986 -10.796034 -10.796034 4.3752633e-05 4.0071406e-05 -1.5798087e-05 0.00010698458 -10.796034 0 Loop time of 5.87095 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7953517722 -10.7960338017 -10.7960338017 Force two-norm initial, final = 0.105625 3.49525e-07 Force max component initial, final = 0.103203 2.81641e-07 Final line search alpha, max atom move = 1 2.81641e-07 Iterations, force evaluations = 965 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2056 | 5.2056 | 5.2056 | 0.0 | 88.67 Neigh | 0.112 | 0.112 | 0.112 | 0.0 | 1.91 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 2.27 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.03 Other | | 0.4182 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 735986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735986 -10.789615 -10.789615 9.9117343 -3.3941834 -0.24238225 33.371769 -10.789615 0 736000 -10.790017 -10.790017 -3.0630893 -4.9502813 1.4295103 -5.668497 -10.790017 0 736100 -10.790112 -10.790112 -0.92284467 -1.2094286 -0.77900223 -0.78010317 -10.790112 0 736200 -10.790115 -10.790115 -0.2794011 -0.1754716 -0.21111302 -0.45161867 -10.790115 0 736300 -10.790116 -10.790116 0.052926964 0.19516078 0.064875339 -0.10125523 -10.790116 0 736400 -10.790117 -10.790117 -0.045863489 -0.020805383 -0.063984887 -0.052800197 -10.790117 0 736500 -10.790117 -10.790117 -0.0014914083 -0.00038672106 -0.0020200559 -0.0020674478 -10.790117 0 736600 -10.790117 -10.790117 -6.2419507e-05 -5.5890294e-05 5.1804378e-06 -0.00013654867 -10.790117 0 736696 -10.790117 -10.790117 1.3108209e-08 5.5604984e-08 -9.5537422e-08 7.9257067e-08 -10.790117 0 Loop time of 4.35984 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7896146045 -10.7901167739 -10.7901167739 Force two-norm initial, final = 0.0901762 1.23635e-08 Force max component initial, final = 0.0879009 2.93653e-09 Final line search alpha, max atom move = 0.5 1.46827e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.664 | 3.664 | 3.664 | 0.0 | 84.04 Neigh | 0.084378 | 0.084378 | 0.084378 | 0.0 | 1.94 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 2.39 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.47 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.03 Other | | 0.4853 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 736696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736696 -10.784862 -10.784862 8.1147225 -3.2904685 0.035394981 27.599241 -10.784862 0 736700 -10.784937 -10.784937 -20.884289 -30.488316 -36.680999 4.5164474 -10.784937 0 736800 -10.785206 -10.785206 -0.5607683 0.32866474 -1.6829548 -0.32801484 -10.785206 0 736900 -10.785212 -10.785212 -0.14385775 -0.44850137 -0.078463618 0.095391745 -10.785212 0 737000 -10.785213 -10.785213 -0.046946034 -0.017257212 0.025085807 -0.1486667 -10.785213 0 737100 -10.785213 -10.785213 0.023377353 -0.04582346 0.045006186 0.070949333 -10.785213 0 737200 -10.785213 -10.785213 0.024536786 0.067012363 -0.018114461 0.024712457 -10.785213 0 737300 -10.785213 -10.785213 0.0026411104 -0.0024156656 0.0082068256 0.0021321712 -10.785213 0 737400 -10.785213 -10.785213 -1.481641e-05 0.00034273041 -0.00034587502 -4.1304618e-05 -10.785213 0 737500 -10.785213 -10.785213 -0.00015926183 -0.00031757059 -0.00011315438 -4.7060519e-05 -10.785213 0 737519 -10.785213 -10.785213 0.00018209624 0.00034568165 7.9581675e-05 0.00012102539 -10.785213 0 Loop time of 4.97365 on 1 procs for 823 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.784861599 -10.78521289 -10.78521289 Force two-norm initial, final = 0.0747434 9.98368e-07 Force max component initial, final = 0.0727294 9.11347e-07 Final line search alpha, max atom move = 1 9.11347e-07 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1379 | 4.1379 | 4.1379 | 0.0 | 83.20 Neigh | 0.070559 | 0.070559 | 0.070559 | 0.0 | 1.42 Comm | 0.046302 | 0.046302 | 0.046302 | 0.0 | 0.93 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.44 Other | | 0.6966 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 737519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737519 -10.78106 -10.78106 6.7089049 -2.4617682 0.31804075 22.270442 -10.78106 0 737600 -10.781287 -10.781287 0.019911934 -0.11852569 0.35296322 -0.17470172 -10.781287 0 737700 -10.78129 -10.78129 -0.13017819 -0.30569416 -0.085025032 0.00018462163 -10.78129 0 737800 -10.781292 -10.781292 -0.21192338 -0.45760423 0.078585266 -0.25675118 -10.781292 0 737900 -10.781294 -10.781294 0.032459925 0.32921073 0.16382339 -0.39565434 -10.781294 0 738000 -10.781294 -10.781294 -0.046877067 -0.04008206 -0.047852431 -0.052696712 -10.781294 0 738100 -10.781294 -10.781294 -6.331768e-05 -0.0019091792 -0.0037715717 0.0054907979 -10.781294 0 738200 -10.781294 -10.781294 0.0010562811 0.0012473868 0.00095724459 0.00096421204 -10.781294 0 738257 -10.781294 -10.781294 -1.1024108e-06 -8.9574914e-06 -4.0543405e-06 9.7045994e-06 -10.781294 0 Loop time of 4.43077 on 1 procs for 738 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7810604474 -10.7812940571 -10.7812940571 Force two-norm initial, final = 0.0602719 3.08126e-07 Force max component initial, final = 0.0587099 7.10672e-08 Final line search alpha, max atom move = 0.5 3.55336e-08 Iterations, force evaluations = 738 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8266 | 3.8266 | 3.8266 | 0.0 | 86.36 Neigh | 0.064596 | 0.064596 | 0.064596 | 0.0 | 1.46 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 3.73 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.49 Other | | 0.3522 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 738257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738257 -10.778195 -10.778195 5.368795 -1.4430506 0.50030669 17.049129 -10.778195 0 738300 -10.778325 -10.778325 -0.61910827 -0.4195324 -0.34758161 -1.0902108 -10.778325 0 738400 -10.778334 -10.778334 0.04799943 0.35515472 -0.12137174 -0.089784687 -10.778334 0 738500 -10.778335 -10.778335 -0.064249335 -0.058517477 -0.1133579 -0.020872628 -10.778335 0 738600 -10.778335 -10.778335 -0.014348799 -0.038341262 0.044150888 -0.048856022 -10.778335 0 738700 -10.778335 -10.778335 -0.032579978 -0.047070649 -0.009727483 -0.040941802 -10.778335 0 738800 -10.778335 -10.778335 -0.0037856642 0.0057899869 0.013896122 -0.031043101 -10.778335 0 738900 -10.778335 -10.778335 0.017774693 0.019658603 0.028734661 0.0049308151 -10.778335 0 739000 -10.778335 -10.778335 -0.0076282719 -0.015454935 -0.014755867 0.0073259867 -10.778335 0 739100 -10.778335 -10.778335 0.0040151284 0.0015002516 0.0064986897 0.0040464439 -10.778335 0 739200 -10.778335 -10.778335 -0.00060441927 -0.0010481635 -1.853809e-05 -0.00074655624 -10.778335 0 739300 -10.778335 -10.778335 -5.9644999e-05 0.00018972281 -0.00036844241 -2.1539939e-07 -10.778335 0 739302 -10.778335 -10.778335 0.00016465846 -0.00023023608 0.00062314362 0.00010106785 -10.778335 0 Loop time of 6.27302 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 = -10.7781946468 -10.7783353788 -10.7783353788 Force two-norm initial, final = 0.0460567 1.83635e-06 Force max component initial, final = 0.0449603 1.64368e-06 Final line search alpha, max atom move = 1 1.64368e-06 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3237 | 5.3237 | 5.3237 | 0.0 | 84.87 Neigh | 0.064422 | 0.064422 | 0.064422 | 0.0 | 1.03 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 3.52 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Modify | 0.018366 | 0.018366 | 0.018366 | 0.0 | 0.29 Other | | 0.6454 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739302 -10.776229 -10.776229 3.8749669 -0.66893284 0.46758826 11.826245 -10.776229 0 739400 -10.776299 -10.776299 -0.05595574 -0.032231736 -0.070667564 -0.064967921 -10.776299 0 739500 -10.776299 -10.776299 -0.00072029952 0.0023031608 -0.039660242 0.035196183 -10.776299 0 739600 -10.776299 -10.776299 0.0045132079 0.0050702534 0.0059186563 0.0025507139 -10.776299 0 739700 -10.776299 -10.776299 0.00018703508 -3.2926879e-05 0.00054139027 5.2641835e-05 -10.776299 0 739800 -10.776299 -10.776299 5.7981324e-05 6.8135203e-05 2.6233496e-05 7.9575274e-05 -10.776299 0 739900 -10.776299 -10.776299 2.1381103e-05 -5.6618305e-05 8.1073153e-05 3.9688462e-05 -10.776299 0 739960 -10.776299 -10.776299 -2.3570454e-05 -4.9441264e-05 3.3475003e-05 -5.47451e-05 -10.776299 0 Loop time of 3.95475 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7762286095 -10.776298955 -10.776298955 Force two-norm initial, final = 0.0319157 2.20601e-07 Force max component initial, final = 0.0311955 1.44411e-07 Final line search alpha, max atom move = 1 1.44411e-07 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3642 | 3.3642 | 3.3642 | 0.0 | 85.07 Neigh | 0.046134 | 0.046134 | 0.046134 | 0.0 | 1.17 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 3.48 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.03 Other | | 0.4053 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739960 -10.77511 -10.77511 2.2935393 -0.21297342 0.32170359 6.7718878 -10.77511 0 740000 -10.775133 -10.775133 -0.029953623 0.079527994 0.067829233 -0.2372181 -10.775133 0 740100 -10.775134 -10.775134 0.19275775 0.14291611 0.12267292 0.31268424 -10.775134 0 740200 -10.775134 -10.775134 -0.059001786 -0.071554393 -0.068048255 -0.03740271 -10.775134 0 740300 -10.775135 -10.775135 0.0094033245 0.019715289 0.021905211 -0.013410526 -10.775135 0 740400 -10.775135 -10.775135 0.0041648414 0.010205389 0.010775227 -0.0084860914 -10.775135 0 740500 -10.775135 -10.775135 0.0078345321 0.012039847 0.012577058 -0.0011133088 -10.775135 0 740600 -10.775135 -10.775135 0.0038206612 0.0045129926 0.0043961238 0.0025528672 -10.775135 0 740664 -10.775135 -10.775135 5.234294e-06 8.7729401e-06 1.0649808e-05 -3.7198657e-06 -10.775135 0 Loop time of 4.21556 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7751101057 -10.7751345102 -10.7751345102 Force two-norm initial, final = 0.0182804 1.13391e-07 Force max component initial, final = 0.0178666 3.14603e-08 Final line search alpha, max atom move = 0.5 1.57302e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6537 | 3.6537 | 3.6537 | 0.0 | 86.67 Neigh | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.56 Comm | 0.065719 | 0.065719 | 0.065719 | 0.0 | 1.56 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.52 Other | | 0.4506 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 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 : 740664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740664 -10.774801 -10.774801 0.68356772 -0.074802825 0.22112078 1.9043852 -10.774801 0 740700 -10.774803 -10.774803 -0.022538976 -0.14863867 -0.038860266 0.11988201 -10.774803 0 740800 -10.774803 -10.774803 0.0043663578 0.010130062 -0.044543461 0.047512472 -10.774803 0 740900 -10.774803 -10.774803 0.017358468 0.030073456 0.0077243339 0.014277615 -10.774803 0 741000 -10.774803 -10.774803 -0.0017523277 0.0084369536 -0.00049097136 -0.013202965 -10.774803 0 741100 -10.774803 -10.774803 0.00028741028 0.0007035977 0.00053915063 -0.0003805175 -10.774803 0 741149 -10.774803 -10.774803 0.00021511284 0.00017722097 0.0001625252 0.00030559236 -10.774803 0 Loop time of 2.87282 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 = -10.7748006026 -10.7748034819 -10.7748034819 Force two-norm initial, final = 0.00522229 1.0917e-06 Force max component initial, final = 0.00502503 8.0636e-07 Final line search alpha, max atom move = 1 8.0636e-07 Iterations, force evaluations = 485 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3668 | 2.3668 | 2.3668 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18017 | 0.18017 | 0.18017 | 0.0 | 6.27 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.03 Other | | 0.3248 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741149 -10.775286 -10.775286 -1.0355345 -0.33034458 0.095794147 -2.872053 -10.775286 0 741200 -10.775291 -10.775291 0.047355359 -0.0094995299 0.020251299 0.13131431 -10.775291 0 741300 -10.775291 -10.775291 -0.0073092896 -0.027635494 -0.0052162081 0.010923833 -10.775291 0 741400 -10.775291 -10.775291 5.9494322e-05 0.0004972154 -5.3334724e-05 -0.00026539771 -10.775291 0 741448 -10.775291 -10.775291 -5.7443349e-05 -1.6207224e-05 -7.7605696e-05 -7.8517129e-05 -10.775291 0 Loop time of 1.76509 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7752860589 -10.7752912249 -10.7752912249 Force two-norm initial, final = 0.00781514 3.90995e-07 Force max component initial, final = 0.00757864 2.07185e-07 Final line search alpha, max atom move = 1 2.07185e-07 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 86.41 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.06 Comm | 0.030989 | 0.030989 | 0.030989 | 0.0 | 1.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.03 Other | | 0.2072 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741448 -10.776582 -10.776582 -2.469165 -0.042079761 -0.016397045 -7.3490181 -10.776582 0 741500 -10.776611 -10.776611 -0.014886286 0.093476744 -0.054719275 -0.083416327 -10.776611 0 741600 -10.776611 -10.776611 0.068238239 0.08537402 0.12903481 -0.0096941068 -10.776611 0 741700 -10.776612 -10.776612 0.057139436 -0.021329546 0.12965555 0.063092303 -10.776612 0 741800 -10.776612 -10.776612 0.078049605 0.034940294 0.11141236 0.087796162 -10.776612 0 741900 -10.776612 -10.776612 0.038758624 0.042556919 0.016236423 0.05748253 -10.776612 0 742000 -10.776612 -10.776612 0.0026220438 0.0028618195 0.0034964081 0.0015079038 -10.776612 0 742100 -10.776612 -10.776612 0.0005207165 0.00049559417 0.0016832737 -0.00061671839 -10.776612 0 742154 -10.776612 -10.776612 -2.2102587e-08 -9.2958576e-07 1.4811128e-06 -6.1783476e-07 -10.776612 0 Loop time of 4.21605 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7765818822 -10.7766117464 -10.7766117464 Force two-norm initial, final = 0.0198055 1.0926e-07 Force max component initial, final = 0.0193912 2.28675e-08 Final line search alpha, max atom move = 0.5 1.14338e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6878 | 3.6878 | 3.6878 | 0.0 | 87.47 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.03 Comm | 0.12286 | 0.12286 | 0.12286 | 0.0 | 2.91 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.4027 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742154 -10.778726 -10.778726 -3.7909289 0.52880962 -0.20688052 -11.694716 -10.778726 0 742200 -10.778799 -10.778799 0.19528723 0.34512675 0.14431387 0.096421062 -10.778799 0 742300 -10.778802 -10.778802 -0.09815231 -0.079989512 -0.2872982 0.072830785 -10.778802 0 742400 -10.778802 -10.778802 0.084028789 0.066290144 0.18369657 0.0020996489 -10.778802 0 742500 -10.778802 -10.778802 -0.070977353 -0.081438545 -0.059063065 -0.07243045 -10.778802 0 742600 -10.778802 -10.778802 -0.0015014077 -0.0012116909 -0.00098583151 -0.0023067007 -10.778802 0 742691 -10.778802 -10.778802 1.749167e-05 -7.7056035e-06 1.158133e-05 4.8599283e-05 -10.778802 0 Loop time of 3.22685 on 1 procs for 537 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 = -10.7787262207 -10.7788019955 -10.7788019955 Force two-norm initial, final = 0.0315467 1.92687e-07 Force max component initial, final = 0.0308537 1.28215e-07 Final line search alpha, max atom move = 1 1.28215e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8647 | 2.8647 | 2.8647 | 0.0 | 88.78 Neigh | 0.043112 | 0.043112 | 0.043112 | 0.0 | 1.34 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 3.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.03 Other | | 0.2168 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742691 -10.781765 -10.781765 -4.9096103 1.4376193 -0.2612738 -15.905176 -10.781765 0 742700 -10.78186 -10.78186 -0.91273945 0.29243521 1.168485 -4.1991385 -10.78186 0 742800 -10.781906 -10.781906 0.046302067 0.041879048 -0.077215387 0.17424254 -10.781906 0 742900 -10.781906 -10.781906 -0.0072081364 -0.008261546 -0.06633666 0.052973796 -10.781906 0 743000 -10.781907 -10.781907 0.0023720775 -0.0077228434 -0.0029661315 0.017805207 -10.781907 0 743100 -10.781907 -10.781907 -0.012768901 -0.012692769 -0.022533559 -0.0030803762 -10.781907 0 743200 -10.781907 -10.781907 -0.0016660765 -0.0036612657 -0.00067057137 -0.00066639236 -10.781907 0 743300 -10.781907 -10.781907 -1.4062365e-05 -0.00015076217 7.3526176e-05 3.5048903e-05 -10.781907 0 743335 -10.781907 -10.781907 -1.3023901e-05 -7.9129907e-05 4.4780653e-05 -4.7224501e-06 -10.781907 0 Loop time of 3.92072 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7817654177 -10.781906693 -10.781906693 Force two-norm initial, final = 0.043024 2.44807e-07 Force max component initial, final = 0.0419534 2.08662e-07 Final line search alpha, max atom move = 1 2.08662e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.331 | 3.331 | 3.331 | 0.0 | 84.96 Neigh | 0.05043 | 0.05043 | 0.05043 | 0.0 | 1.29 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 3.09 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.03 Other | | 0.4165 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 743335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743335 -10.785732 -10.785732 -5.9080439 2.4489247 -0.11804393 -20.055012 -10.785732 0 743400 -10.785947 -10.785947 1.0938115 1.2200571 1.0514196 1.0099579 -10.785947 0 743500 -10.785952 -10.785952 0.39078675 0.34950185 0.73675546 0.086102938 -10.785952 0 743600 -10.785953 -10.785953 0.012004978 -0.13295663 -0.20342846 0.37240002 -10.785953 0 743700 -10.785957 -10.785957 -0.078502646 -0.25439773 -0.40154858 0.42043838 -10.785957 0 743800 -10.785958 -10.785958 -0.061799471 0.029819892 -0.091757882 -0.12346042 -10.785958 0 743900 -10.785958 -10.785958 -0.0024590899 0.0009122771 -0.0052396027 -0.0030499441 -10.785958 0 744000 -10.785958 -10.785958 -0.0017005383 -0.0008378139 -0.0065521637 0.0022883627 -10.785958 0 744100 -10.785958 -10.785958 -0.0004230961 -0.00097499009 -0.00081483574 0.00052053755 -10.785958 0 744200 -10.785958 -10.785958 -0.00031669066 -0.00044310556 -0.00060756044 0.00010059403 -10.785958 0 744300 -10.785958 -10.785958 -9.7094688e-05 -0.00014889232 -0.0001204508 -2.1940944e-05 -10.785958 0 744400 -10.785958 -10.785958 4.3471559e-05 7.2639881e-05 1.0843071e-05 4.6931726e-05 -10.785958 0 744500 -10.785958 -10.785958 1.9274682e-05 3.4629257e-05 6.6374154e-06 1.6557375e-05 -10.785958 0 744561 -10.785958 -10.785958 -2.7426898e-06 -5.2602669e-06 -3.0095436e-07 -2.6668482e-06 -10.785958 0 Loop time of 7.39993 on 1 procs for 1226 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 = -10.7857317639 -10.785958099 -10.785958099 Force two-norm initial, final = 0.0544051 1.84495e-08 Force max component initial, final = 0.0528851 1.38662e-08 Final line search alpha, max atom move = 1 1.38662e-08 Iterations, force evaluations = 1226 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2635 | 6.2635 | 6.2635 | 0.0 | 84.64 Neigh | 0.0076103 | 0.0076103 | 0.0076103 | 0.0 | 0.10 Comm | 0.21508 | 0.21508 | 0.21508 | 0.0 | 2.91 Output | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.23 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.03 Other | | 0.8947 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744561 -10.790646 -10.790646 -7.0028338 3.1405607 0.12545755 -24.27452 -10.790646 0 744600 -10.790966 -10.790966 0.05151404 -0.27839892 0.10386787 0.32907317 -10.790966 0 744700 -10.79098 -10.79098 -0.052452965 -0.20203458 -0.19643704 0.24111273 -10.79098 0 744800 -10.79098 -10.79098 -0.065402711 -0.012169624 -0.12511898 -0.058919532 -10.79098 0 744900 -10.79098 -10.79098 -0.017720556 -0.01048873 -0.018300285 -0.024372653 -10.79098 0 745000 -10.79098 -10.79098 0.0084677386 0.010687288 0.0020899607 0.012625967 -10.79098 0 745100 -10.79098 -10.79098 -0.0058304923 -0.0079381221 -0.0038485212 -0.0057048337 -10.79098 0 745200 -10.79098 -10.79098 0.0039708601 -0.0026912839 0.012049301 0.0025545636 -10.79098 0 745300 -10.79098 -10.79098 0.00097322688 0.0016426242 0.00057267125 0.00070438521 -10.79098 0 745400 -10.79098 -10.79098 -0.00019573588 -0.00012307008 -0.00027160263 -0.00019253494 -10.79098 0 745500 -10.79098 -10.79098 4.2162627e-05 4.7531665e-05 2.6890303e-05 5.2065913e-05 -10.79098 0 745600 -10.79098 -10.79098 -3.6522871e-07 1.811557e-07 -4.1517212e-07 -8.616697e-07 -10.79098 0 745618 -10.79098 -10.79098 -1.6563194e-09 3.2871142e-11 -7.5375529e-10 -4.248074e-09 -10.79098 0 Loop time of 6.44017 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7906464863 -10.7909804683 -10.7909804683 Force two-norm initial, final = 0.0658849 1.21415e-09 Force max component initial, final = 0.0639908 2.58026e-10 Final line search alpha, max atom move = 0.5 1.29013e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5021 | 5.5021 | 5.5021 | 0.0 | 85.43 Neigh | 0.053579 | 0.053579 | 0.053579 | 0.0 | 0.83 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 2.05 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.03 Other | | 0.75 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745618 -10.796531 -10.796531 -8.4063181 3.1071542 0.36492235 -28.691031 -10.796531 0 745700 -10.796989 -10.796989 0.046991501 0.11876745 0.53333727 -0.51113022 -10.796989 0 745800 -10.796999 -10.796999 -0.16644528 -0.3065969 -0.16000411 -0.032734832 -10.796999 0 745900 -10.796999 -10.796999 0.15035124 0.048414483 0.18764439 0.21499485 -10.796999 0 746000 -10.796999 -10.796999 0.10793144 -0.0081850882 0.18347611 0.14850331 -10.796999 0 746100 -10.796999 -10.796999 -0.0021959363 0.0048308614 -0.0052255568 -0.0061931135 -10.796999 0 746200 -10.796999 -10.796999 0.0024540865 0.00022555946 0.0033195165 0.0038171836 -10.796999 0 746300 -10.796999 -10.796999 3.1320383e-06 0.00012784939 -7.0994633e-05 -4.7458641e-05 -10.796999 0 746324 -10.796999 -10.796999 3.188667e-07 5.4043335e-07 1.1685273e-06 -7.5236055e-07 -10.796999 0 Loop time of 4.362 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7965308178 -10.7969992611 -10.7969992611 Force two-norm initial, final = 0.0776516 8.62007e-08 Force max component initial, final = 0.0756036 2.06031e-08 Final line search alpha, max atom move = 0.5 1.03015e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7329 | 3.7329 | 3.7329 | 0.0 | 85.58 Neigh | 0.10912 | 0.10912 | 0.10912 | 0.0 | 2.50 Comm | 0.22212 | 0.22212 | 0.22212 | 0.0 | 5.09 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.2963 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746324 -10.803411 -10.803411 -9.9469774 2.5223884 0.56023178 -32.923552 -10.803411 0 746400 -10.803997 -10.803997 -1.4219507 -1.2794677 -1.7475764 -1.238808 -10.803997 0 746500 -10.804031 -10.804031 -0.014220876 -0.017929988 -0.13292381 0.10819117 -10.804031 0 746600 -10.804031 -10.804031 -0.0015645066 -0.011870948 0.038072864 -0.030895436 -10.804031 0 746700 -10.804031 -10.804031 0.00015888351 -0.0065387027 0.00049685971 0.0065184935 -10.804031 0 746800 -10.804031 -10.804031 0.0040233873 0.0068096034 0.0044202377 0.0008403207 -10.804031 0 746900 -10.804031 -10.804031 -0.00028398013 -0.00017187362 -0.00051644324 -0.00016362352 -10.804031 0 747000 -10.804031 -10.804031 1.8243502e-05 2.6335445e-05 1.3441241e-06 2.7050936e-05 -10.804031 0 747030 -10.804031 -10.804031 -2.3901182e-09 -1.3371832e-07 7.5426091e-08 5.1121875e-08 -10.804031 0 Loop time of 4.38886 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8034110647 -10.8040311101 -10.8040311101 Force two-norm initial, final = 0.0888285 1.15877e-08 Force max component initial, final = 0.0867166 2.50255e-09 Final line search alpha, max atom move = 0.5 1.25128e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5677 | 3.5677 | 3.5677 | 0.0 | 81.29 Neigh | 0.14132 | 0.14132 | 0.14132 | 0.0 | 3.22 Comm | 0.22267 | 0.22267 | 0.22267 | 0.0 | 5.07 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.4556 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 43 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 : 747030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747030 -10.811276 -10.811276 -11.17879 2.0167476 0.84892345 -36.402042 -10.811276 0 747100 -10.812012 -10.812012 -0.56562531 -1.2149714 -0.13039031 -0.35151423 -10.812012 0 747200 -10.812026 -10.812026 0.1708836 0.85809441 -0.2745817 -0.070861918 -10.812026 0 747300 -10.81203 -10.81203 -0.60566163 -0.16083015 -0.81088172 -0.84527303 -10.81203 0 747400 -10.81204 -10.81204 0.043309783 0.75876869 -1.7576624 1.128823 -10.81204 0 747500 -10.812042 -10.812042 0.010975578 0.0085064339 0.015453365 0.0089669339 -10.812042 0 747600 -10.812042 -10.812042 -0.0061701206 -0.020126364 0.0018183525 -0.00020235019 -10.812042 0 747700 -10.812042 -10.812042 -9.0575571e-05 0.00021827385 0.00020901972 -0.00069902029 -10.812042 0 747736 -10.812042 -10.812042 -7.2502946e-08 -1.3913567e-07 -3.4371737e-08 -4.4001433e-08 -10.812042 0 Loop time of 4.38242 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8112758796 -10.8120415862 -10.8120415862 Force two-norm initial, final = 0.0980772 4.19653e-08 Force max component initial, final = 0.0958275 1.03779e-08 Final line search alpha, max atom move = 0.5 5.18897e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6877 | 3.6877 | 3.6877 | 0.0 | 84.15 Neigh | 0.14172 | 0.14172 | 0.14172 | 0.0 | 3.23 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 3.21 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.03 Other | | 0.4105 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 36 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 : 747736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747736 -10.820009 -10.820009 -12.100207 1.2277949 1.3221866 -38.850603 -10.820009 0 747800 -10.820855 -10.820855 -0.56959163 -0.29642086 -1.199513 -0.21284106 -10.820855 0 747900 -10.820881 -10.820881 -0.14385888 0.20957881 -1.2884613 0.64730583 -10.820881 0 748000 -10.820886 -10.820886 -0.42093356 -0.87821238 0.30092167 -0.68550998 -10.820886 0 748100 -10.820888 -10.820888 -0.26656811 -0.56654812 -0.90823523 0.67507903 -10.820888 0 748200 -10.820889 -10.820889 -0.00093315193 -0.00023418208 0.0036502752 -0.0062155489 -10.820889 0 748300 -10.820889 -10.820889 0.0012373362 0.0018330072 0.0018417949 3.7206616e-05 -10.820889 0 748400 -10.820889 -10.820889 0.0008544797 0.00082306118 0.00089256808 0.00084780986 -10.820889 0 748445 -10.820889 -10.820889 1.356407e-06 -2.6895078e-05 -2.6622748e-05 5.7587048e-05 -10.820889 0 Loop time of 4.40259 on 1 procs for 709 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8200089455 -10.8208887434 -10.8208887434 Force two-norm initial, final = 0.104595 4.98601e-07 Force max component initial, final = 0.102214 1.51519e-07 Final line search alpha, max atom move = 0.5 7.57593e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.619 | 3.619 | 3.619 | 0.0 | 82.20 Neigh | 0.13755 | 0.13755 | 0.13755 | 0.0 | 3.12 Comm | 0.20197 | 0.20197 | 0.20197 | 0.0 | 4.59 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.40 Other | | 0.4262 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 748445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748445 -10.82931 -10.82931 -12.376589 0.14064055 2.1957422 -39.466149 -10.82931 0 748500 -10.830186 -10.830186 -0.19480899 2.8665583 1.9160196 -5.3670048 -10.830186 0 748600 -10.830226 -10.830226 -0.0014679503 0.027394887 -0.038934001 0.0071352633 -10.830226 0 748700 -10.830227 -10.830227 -0.00081870563 -0.0030974254 0.015377899 -0.01473659 -10.830227 0 748800 -10.830227 -10.830227 -0.00023750361 -0.00029652477 -0.00026338841 -0.00015259764 -10.830227 0 748900 -10.830227 -10.830227 -4.8809154e-06 -2.2673936e-06 1.9671184e-06 -1.4342471e-05 -10.830227 0 749000 -10.830227 -10.830227 2.8787654e-07 3.2313074e-06 1.3757377e-06 -3.7434154e-06 -10.830227 0 749100 -10.830227 -10.830227 7.170454e-09 1.2398782e-08 5.6309337e-09 3.4816463e-09 -10.830227 0 749147 -10.830227 -10.830227 3.5779952e-11 8.39492e-11 2.4044869e-10 -2.1705804e-10 -10.830227 0 Loop time of 4.39753 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 = -10.829310137 -10.8302265814 -10.8302265814 Force two-norm initial, final = 0.106321 1.21894e-12 Force max component initial, final = 0.103771 6.31888e-13 Final line search alpha, max atom move = 1 6.31888e-13 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7367 | 3.7367 | 3.7367 | 0.0 | 84.97 Neigh | 0.18555 | 0.18555 | 0.18555 | 0.0 | 4.22 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 2.38 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.3691 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 749147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749147 -10.838612 -10.838612 -11.891355 -1.4741015 3.4442494 -37.644212 -10.838612 0 749200 -10.839408 -10.839408 2.1161448 2.8179924 5.0210679 -1.490626 -10.839408 0 749300 -10.839447 -10.839447 0.58521814 0.55148501 -0.55847884 1.7626482 -10.839447 0 749400 -10.839452 -10.839452 -0.058247006 -0.093083991 -0.13933371 0.057676688 -10.839452 0 749500 -10.839454 -10.839454 0.031400061 -0.12073565 0.23823134 -0.023295511 -10.839454 0 749600 -10.839454 -10.839454 0.016688139 -0.011979212 0.0043293403 0.057714288 -10.839454 0 749700 -10.839454 -10.839454 -0.0016877285 -0.00067231942 -0.0019147446 -0.0024761215 -10.839454 0 749800 -10.839454 -10.839454 0.00063533634 0.00082042935 0.00052238196 0.00056319772 -10.839454 0 749853 -10.839454 -10.839454 2.2038322e-07 4.3144473e-06 -7.4372494e-06 3.7839517e-06 -10.839454 0 Loop time of 4.43972 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8386119359 -10.8394541695 -10.8394541695 Force two-norm initial, final = 0.101784 5.46077e-07 Force max component initial, final = 0.0989233 1.08566e-07 Final line search alpha, max atom move = 0.5 5.42831e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6992 | 3.6992 | 3.6992 | 0.0 | 83.32 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 2.76 Comm | 0.1862 | 0.1862 | 0.1862 | 0.0 | 4.19 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.03 Other | | 0.4301 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 749853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749853 -10.847099 -10.847099 -10.466089 -3.5786242 5.0886374 -32.90828 -10.847099 0 749900 -10.84771 -10.84771 -0.24020049 -0.19569241 -0.15607255 -0.36883651 -10.84771 0 750000 -10.847748 -10.847748 -0.010691532 0.16181283 0.13975967 -0.3336471 -10.847748 0 750100 -10.847749 -10.847749 -0.026643079 -0.015218448 -0.11648198 0.051771192 -10.847749 0 750200 -10.847749 -10.847749 -0.036327266 -0.078671248 0.020192506 -0.050503058 -10.847749 0 750300 -10.847749 -10.847749 -0.025814877 -0.028781892 -0.018551582 -0.030111157 -10.847749 0 750400 -10.847749 -10.847749 -0.017595817 -0.017890324 -0.014805231 -0.020091895 -10.847749 0 750500 -10.847749 -10.847749 -0.00016597965 -0.00014708412 -0.0001830721 -0.00016778272 -10.847749 0 750525 -10.847749 -10.847749 2.8019315e-05 -2.3629179e-05 0.0001311131 -2.3425973e-05 -10.847749 0 Loop time of 4.24344 on 1 procs for 672 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 = -10.8470994584 -10.8477492872 -10.8477492872 Force two-norm initial, final = 0.0901093 3.7869e-07 Force max component initial, final = 0.0864332 3.44194e-07 Final line search alpha, max atom move = 1 3.44194e-07 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5105 | 3.5105 | 3.5105 | 0.0 | 82.73 Neigh | 0.16038 | 0.16038 | 0.16038 | 0.0 | 3.78 Comm | 0.16073 | 0.16073 | 0.16073 | 0.0 | 3.79 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.03 Other | | 0.4103 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 750525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750525 -10.853839 -10.853839 -8.0517942 -5.9524451 7.0230525 -25.22599 -10.853839 0 750600 -10.85421 -10.85421 0.042337368 -0.73185133 1.4239596 -0.56509615 -10.85421 0 750700 -10.854225 -10.854225 0.066220663 0.015366657 0.31186006 -0.12856473 -10.854225 0 750800 -10.854225 -10.854225 -0.057961041 -0.00053084208 0.015505693 -0.18885797 -10.854225 0 750900 -10.854225 -10.854225 -0.0015260547 -0.00098237809 -0.0020948537 -0.0015009324 -10.854225 0 751000 -10.854225 -10.854225 -0.00032097684 -0.00015479321 -0.00027294617 -0.00053519115 -10.854225 0 751100 -10.854225 -10.854225 0.00011339062 0.00050446601 0.00027618555 -0.0004404797 -10.854225 0 751127 -10.854225 -10.854225 3.0824151e-05 6.4298224e-05 2.2241011e-05 5.9332178e-06 -10.854225 0 Loop time of 3.6713 on 1 procs for 602 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 = -10.8538391249 -10.8542250415 -10.8542250415 Force two-norm initial, final = 0.0721487 2.18879e-07 Force max component initial, final = 0.0662279 1.68762e-07 Final line search alpha, max atom move = 1 1.68762e-07 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0745 | 3.0745 | 3.0745 | 0.0 | 83.74 Neigh | 0.051948 | 0.051948 | 0.051948 | 0.0 | 1.41 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 3.71 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.59 Other | | 0.3869 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751127 -10.858054 -10.858054 -4.9285216 -8.2839905 8.8692329 -15.370807 -10.858054 0 751200 -10.858191 -10.858191 -0.31759619 -0.27732708 0.86106589 -1.5365274 -10.858191 0 751300 -10.8582 -10.8582 0.4704752 0.58375978 -0.0089661023 0.83663194 -10.8582 0 751400 -10.858202 -10.858202 -0.093770374 -0.063465669 0.10366642 -0.32151187 -10.858202 0 751500 -10.858203 -10.858203 -0.067633453 -0.0056940729 -0.2690159 0.071809609 -10.858203 0 751600 -10.858203 -10.858203 0.0083621844 0.0045076372 0.0054733578 0.015105558 -10.858203 0 751700 -10.858203 -10.858203 0.0005568486 -0.00076218662 0.0005724844 0.001860248 -10.858203 0 751800 -10.858203 -10.858203 1.7496148e-05 -4.78712e-05 4.9628294e-06 9.5396814e-05 -10.858203 0 751839 -10.858203 -10.858203 -1.9234392e-06 -1.9879538e-06 -1.6014109e-06 -2.180953e-06 -10.858203 0 Loop time of 4.30859 on 1 procs for 712 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8580536391 -10.8582026628 -10.8582026628 Force two-norm initial, final = 0.0522896 5.36035e-08 Force max component initial, final = 0.0403421 1.30184e-08 Final line search alpha, max atom move = 0.5 6.5092e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7996 | 3.7996 | 3.7996 | 0.0 | 88.19 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 0.98 Comm | 0.041889 | 0.041889 | 0.041889 | 0.0 | 0.97 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.48 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.03 Other | | 0.403 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 751839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751839 -10.859445 -10.859445 -1.5985338 -10.137268 10.215939 -4.8742722 -10.859445 0 751900 -10.859469 -10.859469 0.47041199 0.75360991 0.52485763 0.13276844 -10.859469 0 752000 -10.859469 -10.859469 -0.013405345 -0.11300605 -0.037993578 0.11078359 -10.859469 0 752100 -10.85947 -10.85947 -0.040429772 -0.036787477 -0.04596022 -0.03854162 -10.85947 0 752200 -10.85947 -10.85947 0.0008507086 0.011454944 0.0050062039 -0.013909023 -10.85947 0 752300 -10.85947 -10.85947 -0.01711659 -0.0070919226 -0.011325241 -0.032932606 -10.85947 0 752400 -10.85947 -10.85947 -0.0094106156 -0.010285644 -0.0095181954 -0.0084280076 -10.85947 0 752500 -10.85947 -10.85947 -0.00028824033 -0.00081924555 -0.00064256822 0.00059709278 -10.85947 0 752545 -10.85947 -10.85947 -1.313495e-07 -2.7896328e-07 4.782e-07 -5.9328523e-07 -10.85947 0 Loop time of 4.26753 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8594445303 -10.8594696581 -10.8594696581 Force two-norm initial, final = 0.0400257 1.12679e-07 Force max component initial, final = 0.0268081 2.62803e-08 Final line search alpha, max atom move = 0.5 1.31401e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7129 | 3.7129 | 3.7129 | 0.0 | 87.00 Neigh | 0.019533 | 0.019533 | 0.019533 | 0.0 | 0.46 Comm | 0.18007 | 0.18007 | 0.18007 | 0.0 | 4.22 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.3534 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 752545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752545 -10.858325 -10.858325 1.4847396 -11.007882 10.900945 4.5611562 -10.858325 0 752600 -10.858347 -10.858347 -0.23387027 -0.55752068 0.05713333 -0.20122347 -10.858347 0 752700 -10.858347 -10.858347 -0.048335291 0.010715107 -0.14246506 -0.013255923 -10.858347 0 752800 -10.858347 -10.858347 -0.069528007 -0.012321794 -0.1461801 -0.050082126 -10.858347 0 752900 -10.858347 -10.858347 0.0031635784 0.0030782843 0.0030861716 0.0033262794 -10.858347 0 753000 -10.858347 -10.858347 -0.00050400229 -0.00095134031 -0.00010064675 -0.00046001982 -10.858347 0 753100 -10.858347 -10.858347 2.0327082e-06 7.1186991e-06 -1.4542363e-05 1.3521789e-05 -10.858347 0 753200 -10.858347 -10.858347 7.2786484e-08 1.6976133e-07 6.8202788e-08 -1.9604668e-08 -10.858347 0 753230 -10.858347 -10.858347 3.3611234e-08 -1.3232137e-08 7.8500933e-08 3.5564907e-08 -10.858347 0 Loop time of 4.10222 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8583247645 -10.8583473513 -10.8583473513 Force two-norm initial, final = 0.0424978 2.5118e-10 Force max component initial, final = 0.0288847 2.05944e-10 Final line search alpha, max atom move = 0.5 1.02972e-10 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5365 | 3.5365 | 3.5365 | 0.0 | 86.21 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 3.37 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.042163 | 0.042163 | 0.042163 | 0.0 | 1.03 Other | | 0.384 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 753230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753230 -10.855454 -10.855454 3.7422089 -11.081638 10.837998 11.470267 -10.855454 0 753300 -10.85553 -10.85553 0.3741951 0.62541086 0.87334134 -0.37616692 -10.85553 0 753400 -10.855533 -10.855533 0.16259089 0.45391373 -0.14257841 0.17643734 -10.855533 0 753500 -10.855534 -10.855534 -0.065142035 -0.11372958 0.021137813 -0.10283433 -10.855534 0 753600 -10.855534 -10.855534 -0.0015859558 -0.0046407245 -0.0039275175 0.0038103745 -10.855534 0 753700 -10.855534 -10.855534 0.0071348984 0.0088405788 0.0069874864 0.0055766301 -10.855534 0 753800 -10.855534 -10.855534 -0.0008347139 -1.9066285e-05 0.00043874317 -0.0029238186 -10.855534 0 753867 -10.855534 -10.855534 -2.0407832e-05 -2.335982e-05 -2.2597793e-05 -1.5265884e-05 -10.855534 0 Loop time of 3.84271 on 1 procs for 637 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 = -10.8554536731 -10.8555342108 -10.8555342108 Force two-norm initial, final = 0.051103 1.30989e-07 Force max component initial, final = 0.0300995 6.13238e-08 Final line search alpha, max atom move = 1 6.13238e-08 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2944 | 3.2944 | 3.2944 | 0.0 | 85.73 Neigh | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.06 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 3.14 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.03 Other | | 0.424 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 753867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753867 -10.851728 -10.851728 4.7270301 -10.883821 9.9701189 15.094792 -10.851728 0 753900 -10.85185 -10.85185 0.34830631 0.35128927 0.36988382 0.32374585 -10.85185 0 754000 -10.851857 -10.851857 -0.015700825 -0.146613 0.07928996 0.020220562 -10.851857 0 754100 -10.851857 -10.851857 0.0060489883 0.057195972 -0.033433901 -0.0056151057 -10.851857 0 754200 -10.851857 -10.851857 3.8455746e-05 -0.00065308004 0.00058776983 0.00018067745 -10.851857 0 754208 -10.851857 -10.851857 -0.00039955877 -0.00042703288 -0.00015491024 -0.00061673319 -10.851857 0 Loop time of 2.07403 on 1 procs for 341 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 = -10.8517276847 -10.8518570888 -10.8518570888 Force two-norm initial, final = 0.0561809 2.38714e-06 Force max component initial, final = 0.0396155 1.61845e-06 Final line search alpha, max atom move = 1 1.61845e-06 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7192 | 1.7192 | 1.7192 | 0.0 | 82.89 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 2.12 Comm | 0.093931 | 0.093931 | 0.093931 | 0.0 | 4.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.03 Other | | 0.216 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 754208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754208 -10.847916 -10.847916 4.8602278 -9.7787709 8.5608896 15.798565 -10.847916 0 754300 -10.848053 -10.848053 0.081291933 -0.43184743 0.26067078 0.41505245 -10.848053 0 754400 -10.848055 -10.848055 0.091597182 0.37195376 0.0072365462 -0.10439876 -10.848055 0 754500 -10.848055 -10.848055 -0.038720992 -0.066332289 -0.036788489 -0.013042198 -10.848055 0 754600 -10.848055 -10.848055 -0.0076858352 -0.022324084 -0.0047681807 0.0040347588 -10.848055 0 754700 -10.848055 -10.848055 -0.026747169 -0.0065306609 -0.038714573 -0.034996274 -10.848055 0 754800 -10.848055 -10.848055 0.001644119 0.0053620869 0.0025886213 -0.0030183511 -10.848055 0 754900 -10.848055 -10.848055 0.0018347001 0.0011002808 0.0024846965 0.0019191229 -10.848055 0 754947 -10.848055 -10.848055 8.0341758e-05 6.7076723e-05 0.00013647415 3.7474404e-05 -10.848055 0 Loop time of 4.45427 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 = -10.8479157037 -10.8480549544 -10.8480549544 Force two-norm initial, final = 0.0545706 9.25022e-07 Force max component initial, final = 0.0414691 3.58242e-07 Final line search alpha, max atom move = 1 3.58242e-07 Iterations, force evaluations = 739 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8025 | 3.8025 | 3.8025 | 0.0 | 85.37 Neigh | 0.046327 | 0.046327 | 0.046327 | 0.0 | 1.04 Comm | 0.23886 | 0.23886 | 0.23886 | 0.0 | 5.36 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.40 Other | | 0.3486 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 754947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754947 -10.844548 -10.844548 4.550393 -7.6934373 6.8921337 14.452483 -10.844548 0 755000 -10.844661 -10.844661 0.79616341 0.99049583 1.6468458 -0.24885141 -10.844661 0 755100 -10.844664 -10.844664 -0.020203093 -0.028551522 -0.019371067 -0.012686689 -10.844664 0 755200 -10.844664 -10.844664 0.014778078 -0.0062156294 0.025047652 0.025502211 -10.844664 0 755300 -10.844664 -10.844664 4.2384749e-05 0.0019390178 -0.0014336583 -0.00037820529 -10.844664 0 755308 -10.844664 -10.844664 -3.2700312e-05 -0.00016456098 -7.8939736e-05 0.00014539978 -10.844664 0 Loop time of 2.19466 on 1 procs for 361 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 = -10.844547814 -10.8446638437 -10.8446638437 Force two-norm initial, final = 0.0474756 1.01762e-06 Force max component initial, final = 0.0379423 4.32159e-07 Final line search alpha, max atom move = 1 4.32159e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9405 | 1.9405 | 1.9405 | 0.0 | 88.42 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 1.18 Comm | 0.053988 | 0.053988 | 0.053988 | 0.0 | 2.46 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.03 Other | | 0.1735 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 755308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755308 -10.841941 -10.841941 3.8997241 -5.1664197 5.1300343 11.735558 -10.841941 0 755400 -10.842018 -10.842018 0.086426126 0.042207505 0.14375061 0.07332026 -10.842018 0 755500 -10.842018 -10.842018 0.012206796 -0.022829556 0.020666144 0.038783801 -10.842018 0 755600 -10.842018 -10.842018 -0.0014058576 -0.0032239379 -0.0073307994 0.0063371644 -10.842018 0 755700 -10.842018 -10.842018 -0.0011895549 -0.0031953855 0.00024533247 -0.00061861176 -10.842018 0 755747 -10.842018 -10.842018 -5.1632584e-05 -0.0001570486 -6.7014089e-05 6.9164936e-05 -10.842018 0 Loop time of 2.68694 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8419414894 -10.8420180998 -10.8420180998 Force two-norm initial, final = 0.036973 5.45915e-07 Force max component initial, final = 0.0308146 4.12466e-07 Final line search alpha, max atom move = 1 4.12466e-07 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3439 | 2.3439 | 2.3439 | 0.0 | 87.23 Neigh | 0.042198 | 0.042198 | 0.042198 | 0.0 | 1.57 Comm | 0.073022 | 0.073022 | 0.073022 | 0.0 | 2.72 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.03 Other | | 0.2269 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 755747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755747 -10.840257 -10.840257 2.894376 -2.740624 3.3586647 8.0650873 -10.840257 0 755800 -10.840291 -10.840291 0.12011547 -0.092076007 0.076755827 0.37566658 -10.840291 0 755900 -10.840293 -10.840293 0.15353368 0.15951845 0.08584706 0.21523552 -10.840293 0 756000 -10.840293 -10.840293 0.015559523 -0.052874579 -0.048869556 0.1484227 -10.840293 0 756100 -10.840294 -10.840294 0.032453886 -0.32158147 0.62954012 -0.21059699 -10.840294 0 756200 -10.840294 -10.840294 -0.00089382215 -0.0053554432 0.0019234488 0.00075052799 -10.840294 0 756300 -10.840294 -10.840294 -0.0030875266 0.00068845367 -0.0089488662 -0.0010021672 -10.840294 0 756400 -10.840294 -10.840294 -0.00026265522 -0.00026746934 -0.00059769921 7.7202893e-05 -10.840294 0 756453 -10.840294 -10.840294 7.7757495e-09 2.7541925e-07 -3.9812993e-07 1.4603794e-07 -10.840294 0 Loop time of 4.26654 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8402569263 -10.8402939406 -10.8402939406 Force two-norm initial, final = 0.0245617 3.66701e-08 Force max component initial, final = 0.0211799 7.35193e-09 Final line search alpha, max atom move = 0.5 3.67597e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5357 | 3.5357 | 3.5357 | 0.0 | 82.87 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 0.56 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 4.32 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.03 Other | | 0.5209 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 756453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756453 -10.839551 -10.839551 1.4532189 -0.94475004 1.5917814 3.7126253 -10.839551 0 756500 -10.839559 -10.839559 0.074154297 0.047620312 0.4784525 -0.30360992 -10.839559 0 756600 -10.83956 -10.83956 0.0023139716 -0.0042854692 -0.0017321523 0.012959536 -10.83956 0 756700 -10.83956 -10.83956 -0.0081031509 -0.0087694003 -0.0087012709 -0.0068387814 -10.83956 0 756800 -10.83956 -10.83956 0.00013201756 -0.00072061058 -0.00057193323 0.0016885965 -10.83956 0 756900 -10.83956 -10.83956 -0.00023883197 2.3697155e-05 -0.00042851113 -0.00031168194 -10.83956 0 757000 -10.83956 -10.83956 1.7581337e-05 1.2894779e-07 2.7552075e-05 2.5062988e-05 -10.83956 0 757100 -10.83956 -10.83956 -1.9067554e-07 -1.3535599e-08 -2.5026349e-07 -3.0822753e-07 -10.83956 0 757157 -10.83956 -10.83956 -8.4583647e-10 5.9621192e-09 -6.8487494e-09 -1.6508792e-09 -10.83956 0 Loop time of 4.24585 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8395505434 -10.8395597247 -10.8395597247 Force two-norm initial, final = 0.0111833 5.29894e-11 Force max component initial, final = 0.00975085 1.79883e-11 Final line search alpha, max atom move = 0.5 8.99417e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4473 | 3.4473 | 3.4473 | 0.0 | 81.19 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.05 Comm | 0.20431 | 0.20431 | 0.20431 | 0.0 | 4.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.03 Other | | 0.5904 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 757157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757157 -10.83982 -10.83982 -0.33135173 0.018083291 -0.19378552 -0.81835297 -10.83982 0 757200 -10.839821 -10.839821 0.018129302 0.11873323 -0.010200689 -0.054144638 -10.839821 0 757300 -10.839821 -10.839821 0.026188984 0.034410248 0.0063606605 0.037796043 -10.839821 0 757400 -10.839821 -10.839821 -0.011771225 -0.0021014621 -0.040880153 0.0076679413 -10.839821 0 757500 -10.839821 -10.839821 -0.013623123 0.0046342958 -0.022849368 -0.022654298 -10.839821 0 757600 -10.839821 -10.839821 -0.0050822645 -0.0044330011 -0.0059672475 -0.004846545 -10.839821 0 757700 -10.839821 -10.839821 -0.0001341349 -0.00017355288 -0.00013585863 -9.2993208e-05 -10.839821 0 757800 -10.839821 -10.839821 -7.9849374e-07 -1.8768664e-06 -1.2114061e-06 6.9279134e-07 -10.839821 0 757863 -10.839821 -10.839821 -8.63059e-10 -2.994101e-09 3.5381427e-10 5.1109712e-11 -10.839821 0 Loop time of 4.22208 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.839820195 -10.8398212294 -10.8398212294 Force two-norm initial, final = 0.00235681 3.20063e-10 Force max component initial, final = 0.00214944 8.11497e-11 Final line search alpha, max atom move = 0.5 4.05748e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7854 | 3.7854 | 3.7854 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1797 | 0.1797 | 0.1797 | 0.0 | 4.26 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.03 Other | | 0.2553 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757863 -10.841039 -10.841039 -1.8916037 1.2204135 -1.9292773 -4.9659474 -10.841039 0 757900 -10.841052 -10.841052 -0.21729291 -0.29250717 -0.39387221 0.034500663 -10.841052 0 758000 -10.841053 -10.841053 -0.0032283716 -0.0098587382 -0.02020333 0.020376953 -10.841053 0 758100 -10.841053 -10.841053 0.01232155 0.0028448185 -0.0031132436 0.037233076 -10.841053 0 758200 -10.841053 -10.841053 0.031966428 0.050035984 0.022597295 0.023266004 -10.841053 0 758300 -10.841053 -10.841053 -0.0016550245 -0.0070345532 -0.0095787274 0.011648207 -10.841053 0 758400 -10.841053 -10.841053 0.0050678377 0.0018199303 0.0042505536 0.0091330294 -10.841053 0 758500 -10.841053 -10.841053 0.002476553 0.0042129636 0.0035217662 -0.00030507073 -10.841053 0 758600 -10.841053 -10.841053 7.3018648e-05 0.00012804712 0.00014175815 -5.0749332e-05 -10.841053 0 758700 -10.841053 -10.841053 2.4739371e-05 6.3338647e-05 -1.4455305e-05 2.533477e-05 -10.841053 0 758727 -10.841053 -10.841053 -8.5536644e-07 -1.4350654e-06 -5.5443837e-07 -5.7659554e-07 -10.841053 0 Loop time of 5.19011 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8410387138 -10.841052752 -10.841052752 Force two-norm initial, final = 0.0146678 6.12826e-09 Force max component initial, final = 0.0130431 3.76888e-09 Final line search alpha, max atom move = 1 3.76888e-09 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5603 | 4.5603 | 4.5603 | 0.0 | 87.86 Neigh | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.43 Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 3.50 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.03 Other | | 0.4235 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 758727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758727 -10.843153 -10.843153 -2.980586 3.2182159 -3.5723353 -8.5876386 -10.843153 0 758800 -10.843195 -10.843195 0.046578501 0.19265756 -0.04109361 -0.01182845 -10.843195 0 758900 -10.843196 -10.843196 0.0048364492 -0.010415694 0.007402777 0.017522264 -10.843196 0 759000 -10.843196 -10.843196 0.00062595196 -0.0012393207 0.0040285166 -0.00091134004 -10.843196 0 759100 -10.843196 -10.843196 -0.0008405931 -0.00099426765 -0.0005530379 -0.00097447376 -10.843196 0 759194 -10.843196 -10.843196 7.6997381e-05 6.3685607e-05 0.00012248364 4.4822895e-05 -10.843196 0 Loop time of 2.83134 on 1 procs for 467 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 = -10.8431528492 -10.8431956646 -10.8431956646 Force two-norm initial, final = 0.0263804 3.93634e-07 Force max component initial, final = 0.022554 3.21657e-07 Final line search alpha, max atom move = 1 3.21657e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4357 | 2.4357 | 2.4357 | 0.0 | 86.03 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 0.91 Comm | 0.094496 | 0.094496 | 0.094496 | 0.0 | 3.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.03 Other | | 0.2744 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 759194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759194 -10.846056 -10.846056 -3.7851722 5.4684325 -5.1647258 -11.659224 -10.846056 0 759200 -10.846112 -10.846112 -2.1872278 -1.0456925 -4.1096934 -1.4062974 -10.846112 0 759300 -10.846135 -10.846135 -0.13113992 -0.22444758 -0.31611728 0.1471451 -10.846135 0 759400 -10.846136 -10.846136 0.10334146 0.16896736 0.0045484359 0.13650857 -10.846136 0 759500 -10.846137 -10.846137 -0.021120592 0.036345677 -0.057746259 -0.041961194 -10.846137 0 759600 -10.846137 -10.846137 -0.023700361 -0.0081358069 -0.049059871 -0.013905405 -10.846137 0 759700 -10.846137 -10.846137 -0.0097554706 -0.0028095613 -0.017635432 -0.0088214189 -10.846137 0 759800 -10.846137 -10.846137 -0.008846962 -0.0025590632 -0.007375557 -0.016606266 -10.846137 0 759900 -10.846137 -10.846137 0.025428805 0.024756729 0.026232172 0.025297516 -10.846137 0 760000 -10.846137 -10.846137 -0.00036292569 0.0015972292 -0.0012425543 -0.001443452 -10.846137 0 760100 -10.846137 -10.846137 -7.5572757e-05 -0.00044669757 0.00014473128 7.5248021e-05 -10.846137 0 760200 -10.846137 -10.846137 2.5566384e-05 5.535078e-05 6.3124445e-06 1.5035929e-05 -10.846137 0 760252 -10.846137 -10.846137 8.9559309e-08 1.1599274e-07 5.1120848e-09 1.4757311e-07 -10.846137 0 Loop time of 6.31019 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8460564136 -10.8461367153 -10.8461367153 Force two-norm initial, final = 0.0371365 1.14186e-08 Force max component initial, final = 0.0306176 2.70708e-09 Final line search alpha, max atom move = 0.5 1.35354e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3099 | 5.3099 | 5.3099 | 0.0 | 84.15 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 0.39 Comm | 0.27355 | 0.27355 | 0.27355 | 0.0 | 4.34 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.68 Other | | 0.659 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 760252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760252 -10.849561 -10.849561 -4.3786812 7.5686439 -6.7149036 -13.989784 -10.849561 0 760300 -10.849672 -10.849672 -0.12007896 -0.87265213 0.47134304 0.041072214 -10.849672 0 760400 -10.849676 -10.849676 -0.041657655 0.072681461 0.29011377 -0.48776819 -10.849676 0 760500 -10.849677 -10.849677 -0.093277487 -0.19946535 0.075037146 -0.15540426 -10.849677 0 760600 -10.849677 -10.849677 0.015850344 0.15035661 -0.078408591 -0.024396984 -10.849677 0 760700 -10.849678 -10.849678 -0.00017247849 0.017693474 -0.0026669518 -0.015543958 -10.849678 0 760772 -10.849678 -10.849678 0.00024090743 0.00031291123 0.00017609476 0.0002337163 -10.849678 0 Loop time of 3.15616 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8495613985 -10.8496777869 -10.8496777869 Force two-norm initial, final = 0.0461326 1.37824e-06 Force max component initial, final = 0.0367325 8.21335e-07 Final line search alpha, max atom move = 1 8.21335e-07 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7454 | 2.7454 | 2.7454 | 0.0 | 86.98 Neigh | 0.040956 | 0.040956 | 0.040956 | 0.0 | 1.30 Comm | 0.087888 | 0.087888 | 0.087888 | 0.0 | 2.78 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.03 Other | | 0.2808 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 760772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760772 -10.853349 -10.853349 -4.6871259 9.1898726 -8.1867901 -15.06446 -10.853349 0 760800 -10.853475 -10.853475 -0.20128229 -0.37884353 0.18395685 -0.4089602 -10.853475 0 760900 -10.853484 -10.853484 -0.073958163 -0.12297404 -0.035284927 -0.063615526 -10.853484 0 761000 -10.853484 -10.853484 -0.048099835 -0.053959611 -0.068929842 -0.021410053 -10.853484 0 761100 -10.853484 -10.853484 -0.027014117 -0.012773186 -0.057537549 -0.010731618 -10.853484 0 761200 -10.853484 -10.853484 -0.014600322 -0.015883208 -0.011661132 -0.016256625 -10.853484 0 761300 -10.853484 -10.853484 -0.006704547 0.0054955132 -0.0037334957 -0.021875659 -10.853484 0 761400 -10.853484 -10.853484 0.00040480143 0.00083720332 0.00094233133 -0.00056513037 -10.853484 0 761444 -10.853484 -10.853484 -0.00031806657 -0.00074009213 -0.00044449981 0.00023039223 -10.853484 0 Loop time of 4.04514 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8533485202 -10.8534838808 -10.8534838808 Force two-norm initial, final = 0.0518764 2.35208e-06 Force max component initial, final = 0.0395478 1.94217e-06 Final line search alpha, max atom move = 1 1.94217e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3369 | 3.3369 | 3.3369 | 0.0 | 82.49 Neigh | 0.06351 | 0.06351 | 0.06351 | 0.0 | 1.57 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 3.12 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.03 Other | | 0.517 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 761444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761444 -10.856902 -10.856902 -4.5094091 10.013031 -9.4731089 -14.068149 -10.856902 0 761500 -10.857019 -10.857019 -0.13515277 0.11314703 -0.075647418 -0.44295794 -10.857019 0 761600 -10.85702 -10.85702 -0.14817665 0.058127821 -0.12416033 -0.37849745 -10.85702 0 761700 -10.857021 -10.857021 0.037384887 0.072502354 0.04160454 -0.0019522344 -10.857021 0 761800 -10.857021 -10.857021 -0.015906126 -0.13187701 0.11886434 -0.03470571 -10.857021 0 761900 -10.857021 -10.857021 0.011762089 0.014501959 0.0011576052 0.019626703 -10.857021 0 762000 -10.857021 -10.857021 -0.00052604378 -0.0051944598 -0.0031422791 0.0067586075 -10.857021 0 762100 -10.857021 -10.857021 -0.0034823212 -0.0062219856 -0.0023710291 -0.0018539487 -10.857021 0 762200 -10.857021 -10.857021 -0.0001400213 -0.0004586965 0.00018165689 -0.00014302428 -10.857021 0 762300 -10.857021 -10.857021 -1.1516365e-05 -5.1540094e-05 7.0961529e-05 -5.3970531e-05 -10.857021 0 762400 -10.857021 -10.857021 2.7297695e-06 1.5715066e-06 4.1277601e-06 2.4900419e-06 -10.857021 0 762500 -10.857021 -10.857021 3.8554821e-09 -4.9775412e-09 1.3673411e-08 2.8705763e-09 -10.857021 0 762600 -10.857021 -10.857021 -8.5867331e-10 9.4379759e-10 -8.8980218e-11 -3.4308373e-09 -10.857021 0 762634 -10.857021 -10.857021 -6.9593537e-09 -6.2060687e-09 -7.8866245e-09 -6.7853678e-09 -10.857021 0 Loop time of 7.47166 on 1 procs for 1190 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 = -10.856901564 -10.8570213202 -10.8570213202 Force two-norm initial, final = 0.0523892 3.2492e-11 Force max component initial, final = 0.0369259 2.07011e-11 Final line search alpha, max atom move = 1 2.07011e-11 Iterations, force evaluations = 1190 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2956 | 6.2956 | 6.2956 | 0.0 | 84.26 Neigh | 0.047093 | 0.047093 | 0.047093 | 0.0 | 0.63 Comm | 0.26102 | 0.26102 | 0.26102 | 0.0 | 3.49 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.28 Modify | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 0.04 Other | | 0.8441 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 762634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762634 -10.85948 -10.85948 -3.3791965 10.364584 -10.350655 -10.151518 -10.85948 0 762700 -10.859547 -10.859547 -0.04757685 -0.031003771 0.029071408 -0.14079819 -10.859547 0 762800 -10.859547 -10.859547 -0.024520247 0.039672827 -0.084575835 -0.028657733 -10.859547 0 762900 -10.859547 -10.859547 -0.013637246 -0.022323184 -0.034192498 0.015603945 -10.859547 0 763000 -10.859547 -10.859547 -0.019845734 -0.026969912 -0.013309805 -0.019257487 -10.859547 0 763100 -10.859547 -10.859547 -0.001427618 0.00022984297 -0.0033339709 -0.0011787261 -10.859547 0 763200 -10.859547 -10.859547 0.0010233011 0.00070759029 0.0013761637 0.00098614927 -10.859547 0 763300 -10.859547 -10.859547 -4.4166598e-05 -0.00048304467 0.0007732325 -0.00042268762 -10.859547 0 763350 -10.859547 -10.859547 2.8818283e-05 -4.0958949e-05 8.0901746e-05 4.6512053e-05 -10.859547 0 Loop time of 4.5244 on 1 procs for 716 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8594800245 -10.8595474106 -10.8595474106 Force two-norm initial, final = 0.0471811 3.9933e-07 Force max component initial, final = 0.0272004 2.12339e-07 Final line search alpha, max atom move = 0.5 1.06169e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7747 | 3.7747 | 3.7747 | 0.0 | 83.43 Neigh | 0.022448 | 0.022448 | 0.022448 | 0.0 | 0.50 Comm | 0.1819 | 0.1819 | 0.1819 | 0.0 | 4.02 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.043525 | 0.043525 | 0.043525 | 0.0 | 0.96 Other | | 0.5015 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 763350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763350 -10.860229 -10.860229 -0.92970407 10.677472 -10.612394 -2.8541899 -10.860229 0 763400 -10.860244 -10.860244 -0.17914767 -0.1815521 -0.23000187 -0.12588903 -10.860244 0 763500 -10.860245 -10.860245 -0.014730672 -0.034343371 0.076161668 -0.086010313 -10.860245 0 763600 -10.860245 -10.860245 -0.00035158909 -0.011825167 -0.039812259 0.050582659 -10.860245 0 763700 -10.860245 -10.860245 0.0028939633 -0.0054500455 -0.038966338 0.053098273 -10.860245 0 763800 -10.860245 -10.860245 -0.0066568799 -0.011746241 0.00092531199 -0.0091497105 -10.860245 0 763900 -10.860245 -10.860245 0.0051574938 0.00041297383 0.0084793717 0.0065801358 -10.860245 0 764000 -10.860245 -10.860245 -0.0022607318 -0.0032277186 -0.001036735 -0.0025177417 -10.860245 0 764100 -10.860245 -10.860245 -5.1906783e-05 -4.1333447e-05 -8.1689911e-05 -3.2696991e-05 -10.860245 0 764200 -10.860245 -10.860245 -2.0025264e-06 3.1318129e-06 2.7455482e-06 -1.188494e-05 -10.860245 0 764300 -10.860245 -10.860245 9.1425434e-09 1.5755018e-08 5.6030704e-08 -4.4358092e-08 -10.860245 0 764400 -10.860245 -10.860245 4.9049033e-09 1.6000013e-08 1.3156806e-08 -1.4442109e-08 -10.860245 0 764444 -10.860245 -10.860245 1.1602947e-10 1.9059566e-10 -8.6698299e-11 2.4419107e-10 -10.860245 0 Loop time of 6.8403 on 1 procs for 1094 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 = -10.8602292369 -10.8602450389 -10.8602450389 Force two-norm initial, final = 0.0402739 1.02806e-12 Force max component initial, final = 0.0280183 6.40783e-13 Final line search alpha, max atom move = 1 6.40783e-13 Iterations, force evaluations = 1094 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8385 | 5.8385 | 5.8385 | 0.0 | 85.35 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.32 Comm | 0.33597 | 0.33597 | 0.33597 | 0.0 | 4.91 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.039631 | 0.039631 | 0.039631 | 0.0 | 0.58 Other | | 0.6041 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 764444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764444 -10.858422 -10.858422 2.4349907 10.182176 -10.262419 7.385215 -10.858422 0 764500 -10.858463 -10.858463 0.41571638 0.40650343 0.42675748 0.41388822 -10.858463 0 764600 -10.858464 -10.858464 0.062721023 0.090390236 0.021657996 0.076114838 -10.858464 0 764700 -10.858464 -10.858464 0.0081785968 0.003307002 0.0036445058 0.017584283 -10.858464 0 764800 -10.858464 -10.858464 -0.0035728549 -0.0034642565 -0.0036911082 -0.0035631999 -10.858464 0 764900 -10.858464 -10.858464 -0.00026876375 -0.00020402497 -0.00039545831 -0.00020680795 -10.858464 0 765000 -10.858464 -10.858464 -1.5589228e-05 2.8782323e-06 -2.2642073e-05 -2.7003843e-05 -10.858464 0 765029 -10.858464 -10.858464 -1.6600049e-07 -4.6698404e-07 -7.2534499e-07 6.9432755e-07 -10.858464 0 Loop time of 3.64612 on 1 procs for 585 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 = -10.8584222911 -10.8584640239 -10.8584640239 Force two-norm initial, final = 0.0428778 4.17353e-09 Force max component initial, final = 0.0269283 1.90394e-09 Final line search alpha, max atom move = 1 1.90394e-09 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0844 | 3.0844 | 3.0844 | 0.0 | 84.59 Neigh | 0.088368 | 0.088368 | 0.088368 | 0.0 | 2.42 Comm | 0.13616 | 0.13616 | 0.13616 | 0.0 | 3.73 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.03 Other | | 0.3358 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 765029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765029 -10.853775 -10.853775 6.2784207 8.7109102 -9.165196 19.289548 -10.853775 0 765100 -10.853979 -10.853979 -1.1892348 -1.5727705 -1.1724224 -0.82251147 -10.853979 0 765200 -10.853981 -10.853981 0.13336606 -0.0051913595 0.3206731 0.084616452 -10.853981 0 765300 -10.853981 -10.853981 -0.020558473 0.07384057 0.071284191 -0.20680018 -10.853981 0 765400 -10.853981 -10.853981 0.026221812 0.066960208 -0.029048948 0.040754176 -10.853981 0 765500 -10.853981 -10.853981 -0.0059800467 -0.0077048574 -0.0061209567 -0.0041143258 -10.853981 0 765600 -10.853981 -10.853981 0.00046597854 2.4178894e-05 0.00064664842 0.00072710829 -10.853981 0 765622 -10.853981 -10.853981 3.9750287e-05 0.00010932543 -6.6151521e-05 7.6076956e-05 -10.853981 0 Loop time of 3.77522 on 1 procs for 593 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 = -10.8537745099 -10.8539809403 -10.8539809403 Force two-norm initial, final = 0.0616807 3.95937e-07 Force max component initial, final = 0.0506193 2.86915e-07 Final line search alpha, max atom move = 1 2.86915e-07 Iterations, force evaluations = 593 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2415 | 3.2415 | 3.2415 | 0.0 | 85.86 Neigh | 0.048039 | 0.048039 | 0.048039 | 0.0 | 1.27 Comm | 0.20133 | 0.20133 | 0.20133 | 0.0 | 5.33 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.55 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.03 Other | | 0.2625 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 765622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765622 -10.846627 -10.846627 9.8882276 6.4596173 -7.4646792 30.669745 -10.846627 0 765700 -10.847086 -10.847086 -1.1081089 -1.0223377 -0.38987329 -1.9121157 -10.847086 0 765800 -10.847102 -10.847102 0.44873591 0.89473715 -0.36755106 0.81902166 -10.847102 0 765900 -10.847106 -10.847106 -0.0043663077 0.079464387 -0.4606945 0.36813119 -10.847106 0 766000 -10.847111 -10.847111 -0.033376842 -0.090427467 -0.051112361 0.041409303 -10.847111 0 766100 -10.847111 -10.847111 0.016612569 0.0081298552 0.0057089214 0.03599893 -10.847111 0 766200 -10.847111 -10.847111 -0.017213305 -0.010019242 -0.019428692 -0.022191982 -10.847111 0 766300 -10.847111 -10.847111 0.0054514414 0.00084557749 0.010840394 0.0046683531 -10.847111 0 766400 -10.847111 -10.847111 0.00018127079 0.00029456108 0.00035953872 -0.00011028742 -10.847111 0 766500 -10.847111 -10.847111 -0.00052212443 -0.00026447437 1.9275301e-05 -0.0013211742 -10.847111 0 766600 -10.847111 -10.847111 -0.00020892787 -0.00025153035 -0.00032520235 -5.0050921e-05 -10.847111 0 766620 -10.847111 -10.847111 0.00016484699 0.00019438414 0.00018172921 0.00011842762 -10.847111 0 Loop time of 6.36172 on 1 procs for 998 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 = -10.8466266427 -10.8471110526 -10.8471110526 Force two-norm initial, final = 0.0865937 7.78989e-07 Force max component initial, final = 0.0804997 5.10369e-07 Final line search alpha, max atom move = 1 5.10369e-07 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.637 | 5.637 | 5.637 | 0.0 | 88.61 Neigh | 0.027949 | 0.027949 | 0.027949 | 0.0 | 0.44 Comm | 0.17558 | 0.17558 | 0.17558 | 0.0 | 2.76 Output | 0.016597 | 0.016597 | 0.016597 | 0.0 | 0.26 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.03 Other | | 0.5026 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 766620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766620 -10.837802 -10.837802 12.525963 3.7585514 -5.6223395 39.441678 -10.837802 0 766700 -10.838558 -10.838558 -0.18543158 -0.69434116 -0.033393197 0.1714396 -10.838558 0 766800 -10.838567 -10.838567 -0.36585429 -0.13167164 -0.065122518 -0.90076872 -10.838567 0 766900 -10.838568 -10.838568 0.0014044756 -0.14905075 0.070058322 0.083205854 -10.838568 0 767000 -10.838568 -10.838568 0.053546856 0.22538965 -0.0032586322 -0.061490451 -10.838568 0 767100 -10.838568 -10.838568 0.0026289535 -0.010695231 0.0059880391 0.012594052 -10.838568 0 767200 -10.838568 -10.838568 -0.00035658254 -0.00025063165 -0.00029973647 -0.00051937951 -10.838568 0 767300 -10.838568 -10.838568 3.1393228e-06 3.7328493e-06 2.7034177e-06 2.9817014e-06 -10.838568 0 767331 -10.838568 -10.838568 7.8912911e-09 -3.2676996e-07 -2.2997111e-07 5.8041494e-07 -10.838568 0 Loop time of 4.54777 on 1 procs for 711 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8378015856 -10.8385684066 -10.8385684066 Force two-norm initial, final = 0.107716 3.16553e-09 Force max component initial, final = 0.103558 1.52371e-09 Final line search alpha, max atom move = 0.5 7.61857e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6843 | 3.6843 | 3.6843 | 0.0 | 81.01 Neigh | 0.050131 | 0.050131 | 0.050131 | 0.0 | 1.10 Comm | 0.20553 | 0.20553 | 0.20553 | 0.0 | 4.52 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.48 Other | | 0.5858 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767331 -10.828245 -10.828245 14.02817 1.218233 -3.9993182 44.865595 -10.828245 0 767400 -10.829167 -10.829167 -2.9151252 1.4988008 -2.8775183 -7.366658 -10.829167 0 767500 -10.829202 -10.829202 -0.0094077409 -0.025096503 0.0073910822 -0.010517802 -10.829202 0 767600 -10.829202 -10.829202 -0.0063972825 -0.010857279 -0.002449747 -0.0058848211 -10.829202 0 767700 -10.829202 -10.829202 -6.6771401e-06 2.6125956e-05 7.917031e-05 -0.00012532769 -10.829202 0 767766 -10.829202 -10.829202 -4.087937e-05 -9.4787941e-06 5.3227287e-05 -0.0001663866 -10.829202 0 Loop time of 2.8767 on 1 procs for 435 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 = -10.8282453444 -10.8292021516 -10.8292021516 Force two-norm initial, final = 0.121312 4.75527e-07 Force max component initial, final = 0.11785 4.36997e-07 Final line search alpha, max atom move = 1 4.36997e-07 Iterations, force evaluations = 435 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2886 | 2.2886 | 2.2886 | 0.0 | 79.56 Neigh | 0.071514 | 0.071514 | 0.071514 | 0.0 | 2.49 Comm | 0.16868 | 0.16868 | 0.16868 | 0.0 | 5.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.03 Other | | 0.3469 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 767766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767766 -10.818762 -10.818762 14.618751 -0.61751673 -2.6479564 47.121726 -10.818762 0 767800 -10.819726 -10.819726 -0.082387445 -0.44656953 -0.34052076 0.53992796 -10.819726 0 767900 -10.819783 -10.819783 0.30113367 0.61878209 -0.045253216 0.32987215 -10.819783 0 768000 -10.819784 -10.819784 -0.18682058 -0.19167966 -0.00070120896 -0.36808088 -10.819784 0 768100 -10.819784 -10.819784 -0.0090770791 0.042618522 -0.17779994 0.10795018 -10.819784 0 768200 -10.819785 -10.819785 0.074122868 0.047690698 0.025579655 0.14909825 -10.819785 0 768300 -10.819785 -10.819785 0.00015130419 -3.9512997e-05 0.000395107 9.8318563e-05 -10.819785 0 768366 -10.819785 -10.819785 2.2188094e-05 4.0886423e-05 -3.0694859e-07 2.5984806e-05 -10.819785 0 Loop time of 3.89772 on 1 procs for 600 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8187619071 -10.8197847316 -10.8197847316 Force two-norm initial, final = 0.127017 1.35668e-07 Force max component initial, final = 0.123839 1.07528e-07 Final line search alpha, max atom move = 1 1.07528e-07 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.348 | 3.348 | 3.348 | 0.0 | 85.90 Neigh | 0.11743 | 0.11743 | 0.11743 | 0.0 | 3.01 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 2.59 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.55 Other | | 0.3096 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 768366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768366 -10.809922 -10.809922 14.445907 -1.6783632 -1.5981154 46.614199 -10.809922 0 768400 -10.810831 -10.810831 -0.97382117 -0.74927065 -1.2692846 -0.90290823 -10.810831 0 768500 -10.810899 -10.810899 0.1405883 0.41347523 0.25877327 -0.2504836 -10.810899 0 768600 -10.8109 -10.8109 -0.017756602 0.018553117 0.16153481 -0.23335773 -10.8109 0 768700 -10.8109 -10.8109 -0.1363928 -0.14284277 -0.055561168 -0.21077444 -10.8109 0 768800 -10.8109 -10.8109 -0.020971495 -0.017376339 -0.020106197 -0.02543195 -10.8109 0 768900 -10.8109 -10.8109 0.003571093 0.0040753146 0.0044496267 0.0021883378 -10.8109 0 769000 -10.8109 -10.8109 -0.00030136656 -0.00024534791 -0.00026629974 -0.00039245203 -10.8109 0 769007 -10.8109 -10.8109 -0.00066361487 -0.00071799326 -0.00075400059 -0.00051885077 -10.8109 0 Loop time of 3.92881 on 1 procs for 641 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 = -10.8099220776 -10.8109001528 -10.8109001528 Force two-norm initial, final = 0.125517 3.06759e-06 Force max component initial, final = 0.122574 1.98372e-06 Final line search alpha, max atom move = 1 1.98372e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3066 | 3.3066 | 3.3066 | 0.0 | 84.16 Neigh | 0.095644 | 0.095644 | 0.095644 | 0.0 | 2.43 Comm | 0.064788 | 0.064788 | 0.064788 | 0.0 | 1.65 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.03 Other | | 0.4603 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 769007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769007 -10.802055 -10.802055 13.535676 -2.2664515 -0.91556723 43.789047 -10.802055 0 769100 -10.802895 -10.802895 0.5321129 0.97317986 -0.40205535 1.0252142 -10.802895 0 769200 -10.802901 -10.802901 -0.10895422 -0.039287578 -0.41544682 0.12787174 -10.802901 0 769300 -10.802904 -10.802904 -0.079655371 -0.013155284 -0.39363387 0.16782304 -10.802904 0 769400 -10.802906 -10.802906 -0.33076839 -0.38570014 -0.34201441 -0.26459062 -10.802906 0 769500 -10.802906 -10.802906 0.036438833 -0.0068120851 0.12240308 -0.0062744915 -10.802906 0 769600 -10.802906 -10.802906 0.0047725158 -0.0068750839 0.012800349 0.0083922828 -10.802906 0 769700 -10.802906 -10.802906 -0.012343434 -0.013162418 -0.011150156 -0.012717728 -10.802906 0 769800 -10.802906 -10.802906 -0.0017582239 -0.0021374695 -0.0027520717 -0.00038513058 -10.802906 0 769900 -10.802906 -10.802906 0.00010677059 -2.4492148e-05 -0.00099659851 0.0013414024 -10.802906 0 769969 -10.802906 -10.802906 -4.8373086e-06 0.00045848747 6.8297509e-05 -0.00054129691 -10.802906 0 Loop time of 5.83753 on 1 procs for 962 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8020550423 -10.8029064019 -10.8029064019 Force two-norm initial, final = 0.117887 2.16271e-06 Force max component initial, final = 0.115213 1.42415e-06 Final line search alpha, max atom move = 1 1.42415e-06 Iterations, force evaluations = 962 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8643 | 4.8643 | 4.8643 | 0.0 | 83.33 Neigh | 0.13096 | 0.13096 | 0.13096 | 0.0 | 2.24 Comm | 0.23913 | 0.23913 | 0.23913 | 0.0 | 4.10 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.03 Other | | 0.6009 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 769969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769969 -10.80232 -10.80232 0.94560157 0.16136038 -0.36373546 3.0391798 -10.80232 0 770000 -10.802325 -10.802325 -0.086208187 0.099755181 -0.22488079 -0.13349895 -10.802325 0 770100 -10.802325 -10.802325 -0.0099429315 -0.016561792 0.0071414139 -0.020408417 -10.802325 0 770200 -10.802325 -10.802325 -0.00078983916 -0.00097141509 -0.00012091692 -0.0012771855 -10.802325 0 770300 -10.802325 -10.802325 -0.00025783603 -0.00046873105 0.00021744771 -0.00052222474 -10.802325 0 770327 -10.802325 -10.802325 -2.1659929e-07 -2.3804978e-06 -9.1576749e-06 1.0888375e-05 -10.802325 0 Loop time of 2.16692 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8023204759 -10.8023251171 -10.8023251171 Force two-norm initial, final = 0.00824242 2.71263e-07 Force max component initial, final = 0.00800097 7.50213e-08 Final line search alpha, max atom move = 0.5 3.75107e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 85.67 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Comm | 0.090291 | 0.090291 | 0.090291 | 0.0 | 4.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.03 Other | | 0.2182 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770327 -10.794695 -10.794695 11.978287 -2.7401174 -0.56403949 39.239019 -10.794695 0 770400 -10.795361 -10.795361 -0.19317964 -0.72281503 -0.0092368134 0.15251293 -10.795361 0 770500 -10.795376 -10.795376 0.2084538 0.14238586 -0.1816719 0.66464746 -10.795376 0 770600 -10.795377 -10.795377 0.10261485 -0.0048905606 0.29422786 0.018507244 -10.795377 0 770700 -10.795377 -10.795377 -0.035795266 -0.037641134 -0.035134071 -0.034610595 -10.795377 0 770800 -10.795377 -10.795377 -0.030735638 0.0040917155 -0.028352969 -0.06794566 -10.795377 0 770860 -10.795377 -10.795377 -0.00013152326 -0.00041887044 1.3086463e-05 1.1214191e-05 -10.795377 0 Loop time of 3.33871 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.794695433 -10.7953773721 -10.7953773721 Force two-norm initial, final = 0.105726 1.33185e-06 Force max component initial, final = 0.103306 1.10344e-06 Final line search alpha, max atom move = 1 1.10344e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9032 | 2.9032 | 2.9032 | 0.0 | 86.95 Neigh | 0.062036 | 0.062036 | 0.062036 | 0.0 | 1.86 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 1.11 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.3351 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 40 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 : 770860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770860 -10.788982 -10.788982 9.8530721 -3.4395668 -0.28303417 33.281817 -10.788982 0 770900 -10.789455 -10.789455 -0.15177041 -0.11550831 -0.13350987 -0.20629304 -10.789455 0 771000 -10.789475 -10.789475 0.51432881 -0.56750098 1.326297 0.78419043 -10.789475 0 771100 -10.789478 -10.789478 0.16968715 0.012203125 -0.22174673 0.71860506 -10.789478 0 771200 -10.78948 -10.78948 -0.033246807 0.14500344 -0.37964112 0.13489726 -10.78948 0 771300 -10.789481 -10.789481 -0.05693881 -0.15842417 -0.06008637 0.047694111 -10.789481 0 771400 -10.789481 -10.789481 -0.00097887757 0.0085882322 -0.034605664 0.023080799 -10.789481 0 771500 -10.789481 -10.789481 -3.6545844e-05 -8.6237179e-05 -0.0012887857 0.0012653853 -10.789481 0 771600 -10.789481 -10.789481 -5.0399714e-05 -0.00049166178 0.00039268643 -5.2223792e-05 -10.789481 0 771700 -10.789481 -10.789481 3.394449e-05 -7.2297169e-06 2.712101e-05 8.1942178e-05 -10.789481 0 771800 -10.789481 -10.789481 7.2651626e-08 -7.1391943e-08 -1.3977588e-07 4.291227e-07 -10.789481 0 771818 -10.789481 -10.789481 1.8771209e-08 -7.6440394e-08 3.4769682e-08 9.7984339e-08 -10.789481 0 Loop time of 5.82723 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 = -10.7889819454 -10.7894814542 -10.7894814542 Force two-norm initial, final = 0.0899545 4.38732e-10 Force max component initial, final = 0.0876684 2.58099e-10 Final line search alpha, max atom move = 1 2.58099e-10 Iterations, force evaluations = 958 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8155 | 4.8155 | 4.8155 | 0.0 | 82.64 Neigh | 0.07186 | 0.07186 | 0.07186 | 0.0 | 1.23 Comm | 0.27136 | 0.27136 | 0.27136 | 0.0 | 4.66 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.03 Other | | 0.6663 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 771818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771818 -10.784246 -10.784246 8.0941145 -3.2796446 0.046872304 27.515116 -10.784246 0 771900 -10.784589 -10.784589 0.022636679 0.21507161 -0.021217246 -0.12594432 -10.784589 0 772000 -10.784594 -10.784594 0.038266286 0.084703217 0.097600699 -0.067505057 -10.784594 0 772100 -10.784595 -10.784595 -0.0071463802 0.05629727 0.054386619 -0.13212303 -10.784595 0 772200 -10.784595 -10.784595 -0.072752807 -0.048362349 -0.11042378 -0.059472292 -10.784595 0 772300 -10.784595 -10.784595 -0.0020913468 -0.0028695136 -0.0055972681 0.0021927412 -10.784595 0 772400 -10.784595 -10.784595 0.0003894932 0.00081168725 -0.0011429209 0.0014997132 -10.784595 0 772500 -10.784595 -10.784595 0.00032405223 0.00023816924 0.00055336903 0.00018061842 -10.784595 0 772547 -10.784595 -10.784595 -1.9201966e-06 -3.0789144e-05 1.6294615e-05 8.7339392e-06 -10.784595 0 Loop time of 4.38279 on 1 procs for 729 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7842459315 -10.7845951541 -10.7845951541 Force two-norm initial, final = 0.0745206 2.03182e-07 Force max component initial, final = 0.0725112 8.11756e-08 Final line search alpha, max atom move = 0.5 4.05878e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6448 | 3.6448 | 3.6448 | 0.0 | 83.16 Neigh | 0.027819 | 0.027819 | 0.027819 | 0.0 | 0.63 Comm | 0.1649 | 0.1649 | 0.1649 | 0.0 | 3.76 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.03 Other | | 0.5435 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 772547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772547 -10.78046 -10.78046 6.761829 -2.3699298 0.38598851 22.269428 -10.78046 0 772600 -10.780689 -10.780689 0.17889047 0.20686843 0.1645603 0.16524269 -10.780689 0 772700 -10.780693 -10.780693 -0.061237161 -0.072836032 -0.03558267 -0.075292781 -10.780693 0 772800 -10.780693 -10.780693 -0.024373925 -0.060256853 0.02695245 -0.039817373 -10.780693 0 772900 -10.780693 -10.780693 0.0012854272 0.0092232593 0.02781205 -0.033179028 -10.780693 0 773000 -10.780693 -10.780693 -0.00059267375 -0.00048552528 -0.0015908208 0.00029832481 -10.780693 0 773044 -10.780693 -10.780693 7.7161488e-05 8.4035384e-05 2.0546369e-05 0.00012690271 -10.780693 0 Loop time of 3.04399 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 = -10.7804596524 -10.7806927971 -10.7806927971 Force two-norm initial, final = 0.0602459 5.71419e-07 Force max component initial, final = 0.05871 3.34564e-07 Final line search alpha, max atom move = 1 3.34564e-07 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5222 | 2.5222 | 2.5222 | 0.0 | 82.86 Neigh | 0.044288 | 0.044288 | 0.044288 | 0.0 | 1.45 Comm | 0.18982 | 0.18982 | 0.18982 | 0.0 | 6.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.03 Other | | 0.2865 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773044 -10.77761 -10.77761 5.4642003 -1.3042249 0.62067827 17.076148 -10.77761 0 773100 -10.777743 -10.777743 -0.15330424 -0.073270216 0.30860542 -0.69524793 -10.777743 0 773200 -10.777749 -10.777749 0.42655594 0.69587486 -0.1257474 0.70954036 -10.777749 0 773300 -10.777751 -10.777751 -0.0034792276 -0.17154818 0.082971197 0.078139303 -10.777751 0 773400 -10.777751 -10.777751 -0.010904818 0.11075148 -0.17667249 0.033206557 -10.777751 0 773500 -10.777751 -10.777751 -0.0038979295 -0.00072734573 -0.0065256653 -0.0044407773 -10.777751 0 773588 -10.777751 -10.777751 3.8987946e-05 -0.00019843545 0.00024801735 6.7381933e-05 -10.777751 0 Loop time of 3.29896 on 1 procs for 544 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 = -10.7776099161 -10.7777507741 -10.7777507741 Force two-norm initial, final = 0.046109 1.28217e-06 Force max component initial, final = 0.0450337 6.54233e-07 Final line search alpha, max atom move = 1 6.54233e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7451 | 2.7451 | 2.7451 | 0.0 | 83.21 Neigh | 0.046213 | 0.046213 | 0.046213 | 0.0 | 1.40 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 4.18 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.03 Other | | 0.3685 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773588 -10.775661 -10.775661 4.0248929 -0.4867728 0.66900903 11.892442 -10.775661 0 773600 -10.775716 -10.775716 0.27702792 0.13027172 0.14536278 0.55544926 -10.775716 0 773700 -10.775731 -10.775731 0.10794581 -0.12612327 0.26375177 0.18620893 -10.775731 0 773800 -10.775731 -10.775731 0.037635909 0.088892692 0.01797843 0.0060366054 -10.775731 0 773900 -10.775732 -10.775732 0.035729001 0.0071842537 -0.0104733 0.11047605 -10.775732 0 774000 -10.775732 -10.775732 -0.038778277 -0.074113362 -0.026105078 -0.016116391 -10.775732 0 774100 -10.775732 -10.775732 -0.0014534064 0.0030790093 0.0017527294 -0.009191958 -10.775732 0 774200 -10.775732 -10.775732 0.006876225 0.0064758655 0.0085775588 0.0055752507 -10.775732 0 774300 -10.775732 -10.775732 0.00029206131 0.0011606853 0.0012559513 -0.0015404527 -10.775732 0 774400 -10.775732 -10.775732 -0.0002516972 -0.0001287695 2.5819143e-05 -0.00065214126 -10.775732 0 774500 -10.775732 -10.775732 -7.1118201e-06 -7.3125999e-06 -8.2708592e-06 -5.7520011e-06 -10.775732 0 774591 -10.775732 -10.775732 -6.9230821e-09 -6.5277394e-09 -4.6926767e-09 -9.5488302e-09 -10.775732 0 Loop time of 6.0189 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 = -10.7756610708 -10.7757320059 -10.7757320059 Force two-norm initial, final = 0.0320927 3.37639e-11 Force max component initial, final = 0.0313717 2.51901e-11 Final line search alpha, max atom move = 1 2.51901e-11 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0652 | 5.0652 | 5.0652 | 0.0 | 84.15 Neigh | 0.041005 | 0.041005 | 0.041005 | 0.0 | 0.68 Comm | 0.29672 | 0.29672 | 0.29672 | 0.0 | 4.93 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.64 Other | | 0.577 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774591 -10.774561 -10.774561 2.3621551 -0.16710249 0.45892809 6.7946398 -10.774561 0 774600 -10.77458 -10.77458 -0.38181673 1.6873373 -3.0199578 0.18717032 -10.77458 0 774700 -10.774585 -10.774585 -0.00081874465 0.1259454 0.034321689 -0.16272332 -10.774585 0 774800 -10.774586 -10.774586 -0.0015725926 -0.016145003 0.10036 -0.088932771 -10.774586 0 774900 -10.774586 -10.774586 0.00064521488 0.0039819347 -0.016131993 0.014085703 -10.774586 0 775000 -10.774586 -10.774586 0.010892585 0.0073934668 0.01117306 0.014111228 -10.774586 0 775100 -10.774586 -10.774586 0.0020183752 0.0014336272 0.0017973265 0.002824172 -10.774586 0 775200 -10.774586 -10.774586 0.00083943327 0.00067596293 0.00012345184 0.001718885 -10.774586 0 775300 -10.774586 -10.774586 6.258867e-06 6.6808592e-05 -5.2432484e-05 4.4004928e-06 -10.774586 0 775325 -10.774586 -10.774586 0.00091611421 0.0010289949 0.00093749995 0.00078184778 -10.774586 0 Loop time of 4.38571 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7745611533 -10.7745856409 -10.7745856409 Force two-norm initial, final = 0.0183559 4.27315e-06 Force max component initial, final = 0.0179276 2.71532e-06 Final line search alpha, max atom move = 1 2.71532e-06 Iterations, force evaluations = 734 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5124 | 3.5124 | 3.5124 | 0.0 | 80.09 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.54 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 4.60 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.50 Other | | 0.6259 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775325 -10.774263 -10.774263 0.65779793 -0.14279337 0.23695161 1.8792355 -10.774263 0 775400 -10.774266 -10.774266 -0.012528468 -0.020052906 -0.020589649 0.0030571513 -10.774266 0 775500 -10.774266 -10.774266 -0.065297423 -0.060961623 -0.072916738 -0.062013908 -10.774266 0 775600 -10.774266 -10.774266 -0.0029265394 -0.0024106647 -0.0022596305 -0.0041093229 -10.774266 0 775700 -10.774266 -10.774266 0.00020231371 7.4904467e-05 0.00034010328 0.00019193339 -10.774266 0 775800 -10.774266 -10.774266 1.8273414e-05 0.00019273083 -0.00013829457 3.8398862e-07 -10.774266 0 775900 -10.774266 -10.774266 3.1785625e-05 -0.00016456261 6.3975118e-05 0.00019594436 -10.774266 0 776000 -10.774266 -10.774266 0.00021767748 0.00025814488 0.00026071064 0.00013417691 -10.774266 0 776036 -10.774266 -10.774266 1.2809297e-06 7.1708546e-05 -7.7921377e-05 1.005562e-05 -10.774266 0 Loop time of 4.2435 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7742632245 -10.7742659917 -10.7742659917 Force two-norm initial, final = 0.00516558 3.19612e-07 Force max component initial, final = 0.00495896 2.05626e-07 Final line search alpha, max atom move = 0.5 1.02813e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7156 | 3.7156 | 3.7156 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 2.42 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.017741 | 0.017741 | 0.017741 | 0.0 | 0.42 Other | | 0.4074 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776036 -10.774753 -10.774753 -0.99703185 -0.24179303 0.099965043 -2.8492676 -10.774753 0 776100 -10.774757 -10.774757 0.15962035 0.32451906 0.28077634 -0.12643436 -10.774757 0 776200 -10.774758 -10.774758 -0.0084159568 0.041461519 -0.12425538 0.057545989 -10.774758 0 776300 -10.774758 -10.774758 -0.017739607 -0.047620006 0.021511367 -0.027110183 -10.774758 0 776400 -10.774758 -10.774758 -0.010388414 -0.010700671 -0.013869957 -0.0065946125 -10.774758 0 776500 -10.774758 -10.774758 -0.020437053 -0.010397136 -0.021704142 -0.029209879 -10.774758 0 776600 -10.774758 -10.774758 -0.0011781222 0.0027111652 0.0037533181 -0.0099988499 -10.774758 0 776700 -10.774758 -10.774758 0.000174325 0.00031143031 0.00066210851 -0.0004505638 -10.774758 0 776800 -10.774758 -10.774758 0.00097416353 0.00046109773 0.0013120926 0.0011493003 -10.774758 0 776829 -10.774758 -10.774758 0.00018954945 0.00020004253 -8.0442903e-05 0.00044904872 -10.774758 0 Loop time of 4.742 on 1 procs for 793 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 = -10.7747526596 -10.774757849 -10.774757849 Force two-norm initial, final = 0.00773696 1.40986e-06 Force max component initial, final = 0.00751895 1.18499e-06 Final line search alpha, max atom move = 1 1.18499e-06 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0057 | 4.0057 | 4.0057 | 0.0 | 84.47 Neigh | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.02 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 2.31 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.03 Other | | 0.6236 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776829 -10.776047 -10.776047 -2.5572896 -0.11548852 -0.16509903 -7.3912812 -10.776047 0 776900 -10.776077 -10.776077 -0.37912243 0.17456086 -1.0104674 -0.30146078 -10.776077 0 777000 -10.776078 -10.776078 -0.029661269 -0.076073816 0.098098256 -0.11100825 -10.776078 0 777100 -10.776078 -10.776078 0.01868295 0.02569051 0.01190264 0.018455701 -10.776078 0 777200 -10.776078 -10.776078 -0.0027071753 0.00040358416 -0.0043470112 -0.0041780987 -10.776078 0 777300 -10.776078 -10.776078 -0.0009404973 -0.00015509505 -0.00071529086 -0.001951106 -10.776078 0 777357 -10.776078 -10.776078 0.00025097899 -0.00013502869 -7.1107173e-05 0.00095907283 -10.776078 0 Loop time of 3.16217 on 1 procs for 528 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 = -10.7760471022 -10.7760776655 -10.7760776655 Force two-norm initial, final = 0.0199324 2.57109e-06 Force max component initial, final = 0.0195039 2.53072e-06 Final line search alpha, max atom move = 1 2.53072e-06 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.361 | 2.361 | 2.361 | 0.0 | 74.67 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.71 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 5.36 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.68 Other | | 0.5874 | | | 18.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14603 ave 14603 max 14603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14603 Ave neighs/atom = 125.888 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 : 777357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777357 -10.778193 -10.778193 -3.9124012 0.3819051 -0.37215021 -11.746958 -10.778193 0 777400 -10.778265 -10.778265 -0.13714042 -0.42006287 -0.50948548 0.51812708 -10.778265 0 777500 -10.778269 -10.778269 -0.015401003 -0.038671378 0.012956757 -0.02048839 -10.778269 0 777600 -10.77827 -10.77827 -0.048901246 0.04285149 -0.15123334 -0.03832189 -10.77827 0 777700 -10.77827 -10.77827 -0.043472136 -0.030139766 -0.029412507 -0.070864136 -10.77827 0 777800 -10.77827 -10.77827 0.016621596 0.018427894 0.032274539 -0.00083764537 -10.77827 0 777900 -10.77827 -10.77827 0.0033712246 0.0075750176 0.00034322219 0.0021954341 -10.77827 0 778000 -10.77827 -10.77827 -0.00023917854 -0.0037732127 0.0039046507 -0.00084897368 -10.77827 0 778100 -10.77827 -10.77827 -0.0003708456 -0.0002508685 -0.00031657055 -0.00054509774 -10.77827 0 778180 -10.77827 -10.77827 0.00050435089 0.00056464209 0.00049373939 0.0004546712 -10.77827 0 Loop time of 4.93271 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 = -10.7781926897 -10.7782697175 -10.7782697175 Force two-norm initial, final = 0.0316895 2.31818e-06 Force max component initial, final = 0.0309933 1.48944e-06 Final line search alpha, max atom move = 1 1.48944e-06 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9037 | 3.9037 | 3.9037 | 0.0 | 79.14 Neigh | 0.049514 | 0.049514 | 0.049514 | 0.0 | 1.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 2.99 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.36 Other | | 0.8138 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778180 -10.781236 -10.781236 -4.9653601 1.3508244 -0.33587129 -15.911034 -10.781236 0 778200 -10.781354 -10.781354 -0.30200525 -0.22934974 3.7655099 -4.4421759 -10.781354 0 778300 -10.781376 -10.781376 -0.28521709 -0.2232237 -0.59069684 -0.041730725 -10.781376 0 778400 -10.781376 -10.781376 -0.15516947 -0.21863821 -0.38983042 0.14296024 -10.781376 0 778500 -10.781377 -10.781377 -0.10029013 -0.042653121 -0.2132808 -0.044936475 -10.781377 0 778600 -10.781378 -10.781378 -0.068572016 0.00614833 -0.10548742 -0.10637696 -10.781378 0 778700 -10.781378 -10.781378 -0.020648967 -0.022439961 -0.0040539701 -0.03545297 -10.781378 0 778800 -10.781378 -10.781378 -0.0081952256 -0.011461666 8.6650415e-05 -0.013210661 -10.781378 0 778900 -10.781378 -10.781378 0.041070071 0.034162503 0.050597523 0.038450186 -10.781378 0 779000 -10.781378 -10.781378 -0.0016340612 -0.0022834303 -0.00080569039 -0.0018130628 -10.781378 0 779080 -10.781378 -10.781378 6.4902244e-05 2.2105234e-05 0.0001087425 6.3858996e-05 -10.781378 0 Loop time of 5.45554 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 = -10.7812356753 -10.7813779768 -10.7813779768 Force two-norm initial, final = 0.0430313 3.38034e-07 Force max component initial, final = 0.0419709 2.86778e-07 Final line search alpha, max atom move = 1 2.86778e-07 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6622 | 4.6622 | 4.6622 | 0.0 | 85.46 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 0.57 Comm | 0.23219 | 0.23219 | 0.23219 | 0.0 | 4.26 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.03 Other | | 0.5279 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 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 : 779080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779080 -10.785207 -10.785207 -5.9204069 2.4109803 -0.13929636 -20.032905 -10.785207 0 779100 -10.785403 -10.785403 -0.2897981 0.11954442 -0.87919069 -0.10974803 -10.785403 0 779200 -10.785434 -10.785434 0.018499819 0.10875472 -0.083897788 0.030642527 -10.785434 0 779300 -10.785434 -10.785434 -0.0097334272 0.031002409 -0.10195659 0.041753897 -10.785434 0 779400 -10.785434 -10.785434 -0.010006326 -0.026826103 0.0023386445 -0.0055315186 -10.785434 0 779500 -10.785434 -10.785434 -0.00040022216 -0.00065880228 -0.0012739138 0.00073204956 -10.785434 0 779600 -10.785434 -10.785434 -0.00061424791 -0.0009101829 -0.0010169466 8.4385764e-05 -10.785434 0 779700 -10.785434 -10.785434 -6.0581908e-05 -4.9130924e-05 -0.00010369512 -2.8919679e-05 -10.785434 0 779785 -10.785434 -10.785434 4.0335468e-09 2.5748814e-07 1.9079228e-07 -4.3617978e-07 -10.785434 0 Loop time of 4.23319 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 = -10.7852067172 -10.7854338755 -10.7854338755 Force two-norm initial, final = 0.0543428 9.83277e-09 Force max component initial, final = 0.0528292 1.8231e-09 Final line search alpha, max atom move = 1 1.8231e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6103 | 3.6103 | 3.6103 | 0.0 | 85.29 Neigh | 0.027796 | 0.027796 | 0.027796 | 0.0 | 0.66 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 3.00 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.4664 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779785 -10.790127 -10.790127 -6.9866224 3.1456486 0.14845666 -24.253972 -10.790127 0 779800 -10.790411 -10.790411 -0.33078376 1.5974527 -0.18849796 -2.401306 -10.790411 0 779900 -10.79045 -10.79045 -0.81993953 -1.6751746 -0.94170399 0.15706005 -10.79045 0 780000 -10.790459 -10.790459 0.15240973 0.12353103 -0.25815144 0.59184959 -10.790459 0 780100 -10.79046 -10.79046 -0.15235102 -0.36036094 -0.19749816 0.10080606 -10.79046 0 780200 -10.790461 -10.790461 0.019810629 -0.057800037 0.037045708 0.080186217 -10.790461 0 780300 -10.790461 -10.790461 -0.0067456164 -0.034204937 -0.0015018411 0.015469929 -10.790461 0 780400 -10.790461 -10.790461 0.0025190974 -0.0035798399 0.0022449604 0.0088921718 -10.790461 0 780500 -10.790461 -10.790461 -0.0037706064 -0.0024404216 -0.0038755939 -0.0049958035 -10.790461 0 780600 -10.790461 -10.790461 -0.0007171801 -0.0010794493 -0.00090557432 -0.00016651666 -10.790461 0 780700 -10.790461 -10.790461 -4.0360731e-06 -1.1250679e-05 -6.8524816e-06 5.9949418e-06 -10.790461 0 780800 -10.790461 -10.790461 -3.9779444e-08 -6.1207277e-07 -2.3852558e-07 7.3126002e-07 -10.790461 0 780842 -10.790461 -10.790461 4.6594583e-10 -1.445975e-08 1.9625155e-08 -3.7675674e-09 -10.790461 0 Loop time of 6.36555 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7901265278 -10.7904612488 -10.7904612488 Force two-norm initial, final = 0.0658392 1.32082e-09 Force max component initial, final = 0.0639395 2.58617e-10 Final line search alpha, max atom move = 0.5 1.29309e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5215 | 5.5215 | 5.5215 | 0.0 | 86.74 Neigh | 0.050263 | 0.050263 | 0.050263 | 0.0 | 0.79 Comm | 0.22165 | 0.22165 | 0.22165 | 0.0 | 3.48 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.03 Other | | 0.5697 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 780842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780842 -10.796015 -10.796015 -8.3359901 3.1689626 0.44724453 -28.624178 -10.796015 0 780900 -10.796459 -10.796459 -0.44215919 0.39801851 -0.76549275 -0.95900333 -10.796459 0 781000 -10.796471 -10.796471 0.011911848 -0.35149414 -0.37778994 0.76501962 -10.796471 0 781100 -10.796475 -10.796475 0.37450525 -0.21071436 0.74986236 0.58436776 -10.796475 0 781200 -10.79648 -10.79648 -0.22108216 -0.367442 0.050769151 -0.34657362 -10.79648 0 781300 -10.796483 -10.796483 -0.021596421 -0.0049789259 -0.015132242 -0.044678096 -10.796483 0 781400 -10.796483 -10.796483 6.4443044e-05 -0.0013407711 -0.00027800127 0.0018121015 -10.796483 0 781500 -10.796483 -10.796483 6.3046621e-05 9.0762089e-05 6.3101222e-05 3.5276552e-05 -10.796483 0 781529 -10.796483 -10.796483 -1.0412343e-05 -5.0887158e-05 -3.5081786e-05 5.4731915e-05 -10.796483 0 Loop time of 4.16202 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 = -10.7960145914 -10.796482553 -10.796482553 Force two-norm initial, final = 0.0775039 2.53047e-07 Force max component initial, final = 0.0754308 1.44233e-07 Final line search alpha, max atom move = 1 1.44233e-07 Iterations, force evaluations = 687 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5077 | 3.5077 | 3.5077 | 0.0 | 84.28 Neigh | 0.048288 | 0.048288 | 0.048288 | 0.0 | 1.16 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 2.46 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.52 Other | | 0.4815 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 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 : 781529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781529 -10.802893 -10.802893 -9.8963105 2.5631472 0.65020314 -32.902282 -10.802893 0 781600 -10.803509 -10.803509 -0.1547177 0.71442454 -0.85078615 -0.3277915 -10.803509 0 781700 -10.803515 -10.803515 -0.010003599 -0.025563921 0.016628164 -0.021075041 -10.803515 0 781800 -10.803515 -10.803515 -0.0098601037 0.020206885 -0.0096410169 -0.040146179 -10.803515 0 781900 -10.803515 -10.803515 -0.00067518789 -0.00032689726 -0.00093213764 -0.00076652877 -10.803515 0 782000 -10.803515 -10.803515 -0.00065932402 -0.00057269599 -0.0012615356 -0.00014374047 -10.803515 0 782100 -10.803515 -10.803515 3.9751965e-06 3.8334891e-05 8.637203e-06 -3.5046504e-05 -10.803515 0 782200 -10.803515 -10.803515 9.3655177e-07 7.9791707e-07 -9.0999399e-09 2.0208382e-06 -10.803515 0 782277 -10.803515 -10.803515 -7.7816786e-10 -1.1314873e-08 -1.8574187e-08 2.7554556e-08 -10.803515 0 Loop time of 4.56347 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8028932748 -10.8035152649 -10.8035152649 Force two-norm initial, final = 0.0887937 3.10502e-10 Force max component initial, final = 0.0866646 7.25804e-11 Final line search alpha, max atom move = 0.5 3.62902e-11 Iterations, force evaluations = 748 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8726 | 3.8726 | 3.8726 | 0.0 | 84.86 Neigh | 0.075624 | 0.075624 | 0.075624 | 0.0 | 1.66 Comm | 0.16199 | 0.16199 | 0.16199 | 0.0 | 3.55 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.48 Other | | 0.4311 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 27 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 : 782277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782277 -10.810775 -10.810775 -11.30212 1.9158647 0.85830182 -36.680527 -10.810775 0 782300 -10.811452 -10.811452 1.6264037 0.42038923 0.76577826 3.6930437 -10.811452 0 782400 -10.811541 -10.811541 0.69163559 1.6454617 1.4531731 -1.023728 -10.811541 0 782500 -10.811552 -10.811552 0.26771143 0.57336453 0.16486843 0.064901308 -10.811552 0 782600 -10.811552 -10.811552 0.012774847 0.14675106 0.0095932483 -0.11801977 -10.811552 0 782700 -10.811553 -10.811553 -0.068558577 -0.14814827 -0.050113646 -0.0074138193 -10.811553 0 782800 -10.811553 -10.811553 -0.00031019743 -0.0016251413 -0.0014247557 0.0021193048 -10.811553 0 782900 -10.811553 -10.811553 -0.00057932079 -0.00051386516 -0.004968685 0.0037445878 -10.811553 0 783000 -10.811553 -10.811553 0.00041242211 0.00011779616 -2.7371353e-05 0.0011468415 -10.811553 0 783100 -10.811553 -10.811553 -4.6235907e-06 -1.2678326e-05 -1.2272876e-05 1.108043e-05 -10.811553 0 783200 -10.811553 -10.811553 -9.9621285e-06 -1.8043938e-05 -1.7083164e-05 5.2407165e-06 -10.811553 0 783300 -10.811553 -10.811553 -4.1011586e-07 -3.3086482e-07 -3.3920424e-07 -5.6027853e-07 -10.811553 0 783315 -10.811553 -10.811553 -8.2320334e-07 -4.1704585e-07 -4.8378491e-07 -1.5687793e-06 -10.811553 0 Loop time of 6.37206 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8107751273 -10.8115527544 -10.8115527544 Force two-norm initial, final = 0.0988052 4.47086e-09 Force max component initial, final = 0.0965651 4.13012e-09 Final line search alpha, max atom move = 1 4.13012e-09 Iterations, force evaluations = 1038 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3524 | 5.3524 | 5.3524 | 0.0 | 84.00 Neigh | 0.15347 | 0.15347 | 0.15347 | 0.0 | 2.41 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 2.46 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.018358 | 0.018358 | 0.018358 | 0.0 | 0.29 Other | | 0.691 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 783315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783315 -10.819577 -10.819577 -12.260173 1.1729272 1.3740052 -39.327452 -10.819577 0 783400 -10.820467 -10.820467 -0.098721398 -0.058569273 0.037062159 -0.27465708 -10.820467 0 783500 -10.820476 -10.820476 0.094294109 0.17528961 0.10244799 0.0051447287 -10.820476 0 783600 -10.820476 -10.820476 -0.14140117 -0.15873694 -0.14653936 -0.11892721 -10.820476 0 783700 -10.820476 -10.820476 0.075090068 0.1625391 -0.0021265349 0.06485764 -10.820476 0 783800 -10.820476 -10.820476 -0.0028278013 -0.0032811784 -0.0030498312 -0.0021523941 -10.820476 0 783900 -10.820476 -10.820476 0.0027947277 0.0040648581 0.0030529019 0.0012664231 -10.820476 0 784000 -10.820476 -10.820476 -6.3403638e-05 -4.1108838e-06 -9.4092198e-05 -9.2007834e-05 -10.820476 0 784061 -10.820476 -10.820476 1.2929739e-06 1.5500231e-06 -1.2410356e-07 2.4530022e-06 -10.820476 0 Loop time of 4.62269 on 1 procs for 746 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8195770534 -10.8204762829 -10.8204762829 Force two-norm initial, final = 0.105862 7.33115e-08 Force max component initial, final = 0.103472 1.50795e-08 Final line search alpha, max atom move = 0.5 7.53975e-09 Iterations, force evaluations = 746 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9021 | 3.9021 | 3.9021 | 0.0 | 84.41 Neigh | 0.16249 | 0.16249 | 0.16249 | 0.0 | 3.51 Comm | 0.048472 | 0.048472 | 0.048472 | 0.0 | 1.05 Output | 0.020589 | 0.020589 | 0.020589 | 0.0 | 0.45 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.03 Other | | 0.4876 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784061 -10.82901 -10.82901 -12.574399 0.10297421 2.2989625 -40.125133 -10.82901 0 784100 -10.829875 -10.829875 -1.3423758 -4.7399697 -0.54150451 1.2543469 -10.829875 0 784200 -10.829953 -10.829953 0.061692739 0.27130826 -0.25201112 0.16578107 -10.829953 0 784300 -10.829955 -10.829955 0.00024816421 -0.0011926108 -0.014508257 0.01644536 -10.829955 0 784400 -10.829955 -10.829955 0.0010349932 -0.0014181381 0.002790855 0.0017322626 -10.829955 0 784425 -10.829955 -10.829955 -2.0957067e-07 -4.1488372e-06 4.8099123e-06 -1.2897871e-06 -10.829955 0 Loop time of 2.35926 on 1 procs for 364 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8290098788 -10.8299545975 -10.8299545975 Force two-norm initial, final = 0.108092 1.76054e-07 Force max component initial, final = 0.105507 3.55771e-08 Final line search alpha, max atom move = 0.5 1.77885e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9413 | 1.9413 | 1.9413 | 0.0 | 82.28 Neigh | 0.1222 | 0.1222 | 0.1222 | 0.0 | 5.18 Comm | 0.096757 | 0.096757 | 0.096757 | 0.0 | 4.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.03 Other | | 0.1982 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 784425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784425 -10.838523 -10.838523 -12.150488 -1.5090447 3.5972043 -38.539624 -10.838523 0 784500 -10.839377 -10.839377 0.062757712 -0.21423935 0.13423677 0.26827571 -10.839377 0 784600 -10.839402 -10.839402 -0.027534914 -0.14584925 0.025311562 0.03793295 -10.839402 0 784700 -10.839403 -10.839403 -0.044864689 -0.15452064 -0.052375789 0.072302362 -10.839403 0 784800 -10.839404 -10.839404 -0.0055216629 0.017127926 -0.0020327678 -0.031660147 -10.839404 0 784900 -10.839404 -10.839404 -0.0042413703 -0.038813755 -0.050099662 0.076189307 -10.839404 0 785000 -10.839404 -10.839404 0.0092819671 0.0057264611 -0.0036922434 0.025811684 -10.839404 0 785100 -10.839404 -10.839404 0.0022524013 0.0018616315 -0.00016490768 0.0050604802 -10.839404 0 785200 -10.839404 -10.839404 -0.0014100246 -0.0021540868 -0.0026651181 0.00058913105 -10.839404 0 785300 -10.839404 -10.839404 0.00033530079 0.00016051152 0.00024025533 0.00060513551 -10.839404 0 785400 -10.839404 -10.839404 3.4805189e-05 0.00010663472 8.7758112e-05 -8.9977269e-05 -10.839404 0 785487 -10.839404 -10.839404 2.6586548e-08 1.9610597e-06 2.7250478e-06 -4.6063479e-06 -10.839404 0 Loop time of 6.55051 on 1 procs for 1062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8385233292 -10.8394037002 -10.8394037002 Force two-norm initial, final = 0.104208 2.24727e-08 Force max component initial, final = 0.101278 1.21066e-08 Final line search alpha, max atom move = 0.5 6.05331e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.42 | 5.42 | 5.42 | 0.0 | 82.74 Neigh | 0.16274 | 0.16274 | 0.16274 | 0.0 | 2.48 Comm | 0.28006 | 0.28006 | 0.28006 | 0.0 | 4.28 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.03 Other | | 0.6853 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 785487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785487 -10.847315 -10.847315 -10.85913 -3.6873418 5.2125775 -34.102626 -10.847315 0 785500 -10.847882 -10.847882 -3.2632327 -5.3508404 -1.7005708 -2.7382869 -10.847882 0 785600 -10.848007 -10.848007 -0.61995049 -1.3484312 0.19051663 -0.70193688 -10.848007 0 785700 -10.84801 -10.84801 -0.0060223832 0.10049709 -0.19996527 0.081401028 -10.84801 0 785800 -10.84801 -10.84801 0.14382738 0.18809169 0.22918538 0.014205061 -10.84801 0 785900 -10.84801 -10.84801 -0.031021077 -0.040215191 -0.03799964 -0.0148484 -10.84801 0 786000 -10.84801 -10.84801 -0.0027690166 -0.00085880248 -0.0011766571 -0.0062715901 -10.84801 0 786100 -10.84801 -10.84801 -0.00011993048 9.6711687e-05 0.00016047147 -0.0006169746 -10.84801 0 786190 -10.84801 -10.84801 -8.6170354e-07 -2.0478961e-05 -1.5501316e-05 3.3395167e-05 -10.84801 0 Loop time of 4.3387 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.847314611 -10.8480103541 -10.8480103541 Force two-norm initial, final = 0.0933368 4.01901e-07 Force max component initial, final = 0.0895707 8.77258e-08 Final line search alpha, max atom move = 0.5 4.38629e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6418 | 3.6418 | 3.6418 | 0.0 | 83.94 Neigh | 0.14907 | 0.14907 | 0.14907 | 0.0 | 3.44 Comm | 0.20152 | 0.20152 | 0.20152 | 0.0 | 4.64 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.3448 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 35 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 : 786190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786190 -10.854442 -10.854442 -8.6015842 -6.190843 7.0824856 -26.696395 -10.854442 0 786200 -10.854758 -10.854758 -1.5501485 16.282622 -7.8513643 -13.081703 -10.854758 0 786300 -10.854857 -10.854857 0.49685283 0.54874269 -0.44815998 1.3899758 -10.854857 0 786400 -10.854869 -10.854869 -0.34220007 0.16096519 -0.12267506 -1.0648903 -10.854869 0 786500 -10.854871 -10.854871 -0.096917651 0.32765221 -0.25004896 -0.36835621 -10.854871 0 786600 -10.854873 -10.854873 0.026144796 0.011894482 -0.0059264813 0.072466386 -10.854873 0 786700 -10.854873 -10.854873 -0.021051702 -0.039258471 -0.034243399 0.010346765 -10.854873 0 786800 -10.854873 -10.854873 0.025044836 0.031739332 0.016585248 0.026809927 -10.854873 0 786900 -10.854873 -10.854873 -0.035057615 -0.025665812 -0.0087162798 -0.070790754 -10.854873 0 786960 -10.854873 -10.854873 -0.00066789786 -0.0011987133 -0.00042953948 -0.00037544082 -10.854873 0 Loop time of 4.68019 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8544420206 -10.8548730882 -10.8548730882 Force two-norm initial, final = 0.0760521 3.94174e-06 Force max component initial, final = 0.0700877 3.14615e-06 Final line search alpha, max atom move = 1 3.14615e-06 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1349 | 4.1349 | 4.1349 | 0.0 | 88.35 Neigh | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.97 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 2.25 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.03 Other | | 0.393 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 786960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786960 -10.859091 -10.859091 -5.5499133 -8.6261 8.9570903 -16.98073 -10.859091 0 787000 -10.85926 -10.85926 -0.40087755 -0.99946858 -0.025939989 -0.17722407 -10.85926 0 787100 -10.859271 -10.859271 -0.00083700685 0.0018751914 0.02724693 -0.031633142 -10.859271 0 787200 -10.859271 -10.859271 -0.017594483 -0.0057771505 -0.028337074 -0.018669226 -10.859271 0 787300 -10.859271 -10.859271 0.0025456672 0.0037311978 0.0011686571 0.0027371467 -10.859271 0 787400 -10.859271 -10.859271 -0.0015278151 -0.0029970286 -0.0041296234 0.0025432067 -10.859271 0 787500 -10.859271 -10.859271 0.0010259558 0.0016034377 0.0014716949 2.7347849e-06 -10.859271 0 787600 -10.859271 -10.859271 -0.00060870839 -0.00072799498 -0.00060065759 -0.00049747261 -10.859271 0 787671 -10.859271 -10.859271 2.0180729e-08 2.7235238e-06 3.9406301e-06 -6.6036117e-06 -10.859271 0 Loop time of 4.28264 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8590905664 -10.8592710497 -10.8592710497 Force two-norm initial, final = 0.0562402 8.98555e-08 Force max component initial, final = 0.0445664 2.15175e-08 Final line search alpha, max atom move = 0.5 1.07587e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7582 | 3.7582 | 3.7582 | 0.0 | 87.75 Neigh | 0.0053878 | 0.0053878 | 0.0053878 | 0.0 | 0.13 Comm | 0.082689 | 0.082689 | 0.082689 | 0.0 | 1.93 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.03 Other | | 0.4347 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 787671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787671 -10.860899 -10.860899 -2.1523695 -10.503389 10.46545 -6.4191695 -10.860899 0 787700 -10.860933 -10.860933 0.070366084 0.074692581 0.061409573 0.074996098 -10.860933 0 787800 -10.860935 -10.860935 0.1038862 0.15415547 -0.012387889 0.16989102 -10.860935 0 787900 -10.860935 -10.860935 0.017074479 0.0049220593 -0.01709798 0.063399359 -10.860935 0 788000 -10.860935 -10.860935 0.0010087272 0.0019097228 -0.0010674052 0.002183864 -10.860935 0 788058 -10.860935 -10.860935 -1.4474941e-05 -9.3608962e-09 -2.6234756e-05 -1.7180707e-05 -10.860935 0 Loop time of 2.33342 on 1 procs for 387 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 = -10.8608986197 -10.8609347534 -10.8609347534 Force two-norm initial, final = 0.042621 3.48606e-07 Force max component initial, final = 0.0275612 7.76413e-08 Final line search alpha, max atom move = 0.5 3.88206e-08 Iterations, force evaluations = 387 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0688 | 2.0688 | 2.0688 | 0.0 | 88.66 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 1.06 Comm | 0.095648 | 0.095648 | 0.095648 | 0.0 | 4.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.1434 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788058 -10.860126 -10.860126 1.0605536 -11.352063 11.34715 3.1865743 -10.860126 0 788100 -10.860143 -10.860143 -0.20953414 -0.001860514 -0.24730564 -0.37943626 -10.860143 0 788200 -10.860143 -10.860143 -0.049223469 -0.086685133 0.0039296835 -0.064914957 -10.860143 0 788300 -10.860143 -10.860143 0.0034964386 0.00044891812 0.0071780501 0.0028623476 -10.860143 0 788400 -10.860143 -10.860143 -0.00041026064 -0.00041447692 -0.00011445993 -0.00070184506 -10.860143 0 788413 -10.860143 -10.860143 -4.8650812e-08 8.3477354e-08 -4.5674676e-07 2.2731697e-07 -10.860143 0 Loop time of 2.12081 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8601256459 -10.8601429489 -10.8601429489 Force two-norm initial, final = 0.0430092 1.28168e-07 Force max component initial, final = 0.029786 2.80058e-08 Final line search alpha, max atom move = 0.5 1.40029e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7552 | 1.7552 | 1.7552 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13073 | 0.13073 | 0.13073 | 0.0 | 6.16 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.99 Other | | 0.2138 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788413 -10.857505 -10.857505 3.4083688 -11.423206 11.325899 10.322414 -10.857505 0 788500 -10.857573 -10.857573 -0.10808452 -0.14559497 0.022183061 -0.20084165 -10.857573 0 788600 -10.857573 -10.857573 -0.053045377 -0.033591034 -0.12012331 -0.0054217836 -10.857573 0 788700 -10.857573 -10.857573 -0.022956438 -0.016206722 -0.0030295651 -0.049633026 -10.857573 0 788800 -10.857573 -10.857573 0.0010551908 0.0016670363 0.0024086115 -0.00091007558 -10.857573 0 788900 -10.857573 -10.857573 0.00086127868 0.00059797697 0.0008410321 0.001144827 -10.857573 0 789000 -10.857573 -10.857573 1.0161324e-05 -5.43369e-05 -1.7724833e-05 0.0001025457 -10.857573 0 789100 -10.857573 -10.857573 -2.977375e-06 -4.8796625e-06 -3.5976765e-06 -4.5478591e-07 -10.857573 0 789119 -10.857573 -10.857573 -5.1749632e-10 2.082033e-09 -3.7693387e-09 1.3481672e-10 -10.857573 0 Loop time of 4.24378 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8575052071 -10.8575732133 -10.8575732133 Force two-norm initial, final = 0.0505677 7.69678e-10 Force max component initial, final = 0.0299737 1.73114e-10 Final line search alpha, max atom move = 0.5 8.65572e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5996 | 3.5996 | 3.5996 | 0.0 | 84.82 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 0.46 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 2.80 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.03 Other | | 0.5039 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789119 -10.853942 -10.853942 4.4001957 -11.344077 10.429705 14.114958 -10.853942 0 789200 -10.854056 -10.854056 0.14388027 0.5139625 -0.012925419 -0.069396262 -10.854056 0 789300 -10.854058 -10.854058 0.0047416327 0.0041602593 -0.026191928 0.036256567 -10.854058 0 789400 -10.854058 -10.854058 0.0022425992 -0.0097224468 0.0030662561 0.013383988 -10.854058 0 789495 -10.854058 -10.854058 -0.00023992753 -7.4797589e-05 -0.00041705683 -0.00022792817 -10.854058 0 Loop time of 2.26006 on 1 procs for 376 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 = -10.8539419897 -10.8540582704 -10.8540582704 Force two-norm initial, final = 0.0555364 1.54465e-06 Force max component initial, final = 0.0370407 1.09441e-06 Final line search alpha, max atom move = 1 1.09441e-06 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 87.34 Neigh | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.14 Comm | 0.029793 | 0.029793 | 0.029793 | 0.0 | 1.32 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.03 Other | | 0.2524 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 789495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789495 -10.850228 -10.850228 4.6045971 -10.179596 8.9748865 15.018501 -10.850228 0 789500 -10.850315 -10.850315 -1.7871738 -8.6123048 7.9488631 -4.6980797 -10.850315 0 789600 -10.850353 -10.850353 0.1943436 -0.072920163 0.26426214 0.3916888 -10.850353 0 789700 -10.850356 -10.850356 0.1345248 0.34166036 -0.15344827 0.21536232 -10.850356 0 789800 -10.850357 -10.850357 0.00031317227 -0.031416449 0.11265439 -0.080298426 -10.850357 0 789900 -10.850357 -10.850357 0.0002932291 -0.006154333 0.0077801782 -0.00074615787 -10.850357 0 790000 -10.850357 -10.850357 0.0025844991 0.0021277465 0.0019436372 0.0036821135 -10.850357 0 790100 -10.850357 -10.850357 7.07423e-06 6.0848685e-05 2.0392584e-06 -4.1665253e-05 -10.850357 0 790200 -10.850357 -10.850357 4.2241531e-10 -1.3418906e-09 3.3027549e-09 -6.936183e-10 -10.850357 0 790201 -10.850357 -10.850357 4.2241531e-10 -1.3418906e-09 3.3027549e-09 -6.936183e-10 -10.850357 0 Loop time of 4.26715 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8502282817 -10.8503574694 -10.8503574694 Force two-norm initial, final = 0.0539444 1.66396e-09 Force max component initial, final = 0.0394175 4.2613e-10 Final line search alpha, max atom move = 0.5 2.13065e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6675 | 3.6675 | 3.6675 | 0.0 | 85.95 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 0.55 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 3.27 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.03 Other | | 0.4349 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 790201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790201 -10.846917 -10.846917 4.3828435 -7.975444 7.2383977 13.885577 -10.846917 0 790300 -10.847026 -10.847026 -0.54572448 -0.71035283 -0.34605633 -0.58076427 -10.847026 0 790400 -10.847027 -10.847027 -0.082279097 -0.11963178 -0.12275976 -0.0044457586 -10.847027 0 790500 -10.847027 -10.847027 -0.0015007014 0.0012197387 0.0050605278 -0.010782371 -10.847027 0 790600 -10.847027 -10.847027 0.0069302441 0.0068045433 0.0068795202 0.0071066688 -10.847027 0 790700 -10.847027 -10.847027 -0.00034372127 -0.0027784048 -0.001863911 0.003611152 -10.847027 0 790800 -10.847027 -10.847027 -0.00151036 -0.001315295 -0.001219936 -0.0019958489 -10.847027 0 790900 -10.847027 -10.847027 0.00047802942 0.0016485641 0.0013977705 -0.0016122464 -10.847027 0 790977 -10.847027 -10.847027 -2.2193645e-07 2.3906188e-06 -3.2652402e-06 2.0881213e-07 -10.847027 0 Loop time of 4.66435 on 1 procs for 776 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 = -10.8469170118 -10.8470266582 -10.8470266582 Force two-norm initial, final = 0.0469341 9.27536e-08 Force max component initial, final = 0.0364499 2.32225e-08 Final line search alpha, max atom move = 0.5 1.16113e-08 Iterations, force evaluations = 776 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9267 | 3.9267 | 3.9267 | 0.0 | 84.18 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.55 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 2.69 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.03 Other | | 0.5847 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 790977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790977 -10.844342 -10.844342 3.8242749 -5.3064145 5.392628 11.386611 -10.844342 0 791000 -10.844406 -10.844406 0.38880608 -0.094867411 0.90076469 0.36052096 -10.844406 0 791100 -10.844416 -10.844416 -0.02245555 0.03167525 -0.10565632 0.0066144212 -10.844416 0 791200 -10.844416 -10.844416 -0.010862739 -0.067786906 0.072196307 -0.036997616 -10.844416 0 791300 -10.844416 -10.844416 0.0099706715 0.0011920013 -0.0054516234 0.034171637 -10.844416 0 791400 -10.844416 -10.844416 0.00067181341 0.0037099414 0.0048698964 -0.0065643976 -10.844416 0 791500 -10.844416 -10.844416 0.00010210566 -0.00013954828 0.00020613593 0.00023972933 -10.844416 0 791600 -10.844416 -10.844416 -1.3655592e-05 -1.6482905e-05 -1.2311598e-05 -1.2172274e-05 -10.844416 0 791683 -10.844416 -10.844416 -1.4505374e-09 8.4436005e-09 1.4291722e-08 -2.7086934e-08 -10.844416 0 Loop time of 4.28389 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8443423377 -10.8444157555 -10.8444157555 Force two-norm initial, final = 0.0365819 4.41845e-10 Force max component initial, final = 0.0298947 8.4964e-11 Final line search alpha, max atom move = 0.5 4.2482e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6746 | 3.6746 | 3.6746 | 0.0 | 85.78 Neigh | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.48 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 3.45 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.4393 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 791683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791683 -10.842677 -10.842677 2.8837837 -2.7605609 3.5230794 7.8888326 -10.842677 0 791700 -10.842706 -10.842706 -1.9274211 -1.1118375 -2.5033249 -2.1671009 -10.842706 0 791800 -10.842712 -10.842712 -0.041963389 -0.033129858 -0.38259673 0.28983642 -10.842712 0 791900 -10.842713 -10.842713 -0.12810718 -0.16256597 -0.011673876 -0.2100817 -10.842713 0 792000 -10.842713 -10.842713 -0.050584569 -0.033535109 -0.091225133 -0.026993464 -10.842713 0 792100 -10.842713 -10.842713 -0.023839573 -0.0027196862 -0.037647457 -0.031151577 -10.842713 0 792200 -10.842713 -10.842713 0.011948731 -0.0012498765 0.032010177 0.0050858928 -10.842713 0 792300 -10.842713 -10.842713 6.4034104e-05 0.00061181975 -0.0046301312 0.0042104137 -10.842713 0 792400 -10.842713 -10.842713 -0.00086818548 -0.0015054927 -0.0010675608 -3.1502961e-05 -10.842713 0 792500 -10.842713 -10.842713 0.00016803204 0.00018265394 0.00029189686 2.9545312e-05 -10.842713 0 792597 -10.842713 -10.842713 -5.0503849e-05 -6.9732337e-05 -7.2504886e-05 -9.2743244e-06 -10.842713 0 Loop time of 5.53813 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 = -10.8426769373 -10.84271273 -10.84271273 Force two-norm initial, final = 0.0243212 2.6657e-07 Force max component initial, final = 0.0207144 1.90398e-07 Final line search alpha, max atom move = 1 1.90398e-07 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.609 | 4.609 | 4.609 | 0.0 | 83.22 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 0.43 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 3.02 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.022155 | 0.022155 | 0.022155 | 0.0 | 0.40 Other | | 0.7158 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 792597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792597 -10.841986 -10.841986 1.4882533 -0.84844414 1.6545858 3.6586183 -10.841986 0 792600 -10.841987 -10.841987 1.2657154 0.85288612 0.12323583 2.8210242 -10.841987 0 792700 -10.841995 -10.841995 -0.0081782972 0.01042745 -0.030315086 -0.0046472564 -10.841995 0 792800 -10.841995 -10.841995 -0.004373937 -0.018081343 0.0098452759 -0.0048857435 -10.841995 0 792900 -10.841995 -10.841995 -0.0018959349 0.0052610187 -0.0077210749 -0.0032277484 -10.841995 0 793000 -10.841995 -10.841995 -0.00044059815 -0.0010806102 0.0012705954 -0.0015117797 -10.841995 0 793100 -10.841995 -10.841995 -2.2321998e-05 -1.2694161e-05 -1.5437738e-05 -3.8834096e-05 -10.841995 0 793200 -10.841995 -10.841995 -2.4981894e-08 6.2089754e-08 -4.068159e-08 -9.6353845e-08 -10.841995 0 793300 -10.841995 -10.841995 -5.4075768e-11 -1.9732864e-10 -1.811037e-10 2.1620503e-10 -10.841995 0 793354 -10.841995 -10.841995 -2.8158134e-11 -5.0592726e-10 -4.5234616e-10 8.7379902e-10 -10.841995 0 Loop time of 4.57681 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 = -10.8419859261 -10.8419948431 -10.8419948431 Force two-norm initial, final = 0.0110594 3.20204e-12 Force max component initial, final = 0.00960778 2.29465e-12 Final line search alpha, max atom move = 1 2.29465e-12 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9795 | 3.9795 | 3.9795 | 0.0 | 86.95 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.49 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 2.36 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.03 Other | | 0.4648 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 793354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793354 -10.842271 -10.842271 -0.33833011 0.067316417 -0.2440086 -0.83829816 -10.842271 0 793400 -10.842272 -10.842272 0.02623144 0.040301746 0.086617868 -0.048225295 -10.842272 0 793500 -10.842272 -10.842272 -0.0062860066 -0.011470977 0.0074103075 -0.01479735 -10.842272 0 793600 -10.842272 -10.842272 -0.0049213256 -0.0081383352 -0.0028951811 -0.0037304606 -10.842272 0 793700 -10.842272 -10.842272 0.00016050345 -0.00095664588 -0.0014970106 0.0029351669 -10.842272 0 793800 -10.842272 -10.842272 0.0056552327 0.0047798135 0.0049951796 0.007190705 -10.842272 0 793900 -10.842272 -10.842272 -0.00069542544 -0.00080425753 -0.0004607565 -0.00082126228 -10.842272 0 794000 -10.842272 -10.842272 0.00046602206 0.00077863435 0.00033169529 0.00028773653 -10.842272 0 794018 -10.842272 -10.842272 0.0002472066 0.00024472431 0.0001431915 0.00035370401 -10.842272 0 Loop time of 3.96092 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 = -10.8422714148 -10.842272493 -10.842272493 Force two-norm initial, final = 0.00244746 1.22631e-06 Force max component initial, final = 0.00220155 9.28901e-07 Final line search alpha, max atom move = 1 9.28901e-07 Iterations, force evaluations = 664 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.535 | 3.535 | 3.535 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063875 | 0.063875 | 0.063875 | 0.0 | 1.61 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.03 Other | | 0.3605 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794018 -10.843502 -10.843502 -1.9153835 1.2780184 -2.0817733 -4.9423955 -10.843502 0 794100 -10.843516 -10.843516 -0.071530309 -0.062634313 -0.13864923 -0.013307388 -10.843516 0 794200 -10.843516 -10.843516 -0.077414651 -0.066334249 -0.12537117 -0.040538533 -10.843516 0 794300 -10.843516 -10.843516 -0.041119943 -0.037246912 -0.068087274 -0.018025641 -10.843516 0 794400 -10.843516 -10.843516 0.0053233734 0.031519111 -0.0031790078 -0.012369983 -10.843516 0 794500 -10.843516 -10.843516 -0.0004773667 -0.00091763418 -0.00030247916 -0.00021198676 -10.843516 0 794533 -10.843516 -10.843516 0.00028541078 0.00022770132 0.00027671857 0.00035181245 -10.843516 0 Loop time of 3.09011 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 = -10.843502404 -10.8435164649 -10.8435164649 Force two-norm initial, final = 0.0147903 1.52574e-06 Force max component initial, final = 0.0129796 9.23928e-07 Final line search alpha, max atom move = 1 9.23928e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6498 | 2.6498 | 2.6498 | 0.0 | 85.75 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.73 Comm | 0.075453 | 0.075453 | 0.075453 | 0.0 | 2.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.69 Other | | 0.3207 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 794533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794533 -10.845617 -10.845617 -2.9750334 3.3592406 -3.8161786 -8.4681623 -10.845617 0 794600 -10.845657 -10.845657 -0.59073279 -0.16314475 -0.87394514 -0.73510848 -10.845657 0 794700 -10.845658 -10.845658 -0.014703375 -0.17504643 -0.023262826 0.15419913 -10.845658 0 794800 -10.845659 -10.845659 -0.010153552 -0.015212374 0.052545115 -0.067793398 -10.845659 0 794900 -10.845659 -10.845659 -0.0013748723 0.11486796 -0.019349732 -0.099642847 -10.845659 0 795000 -10.845659 -10.845659 -0.0035302017 -0.0030956162 -0.00066260152 -0.0068323873 -10.845659 0 795100 -10.845659 -10.845659 9.4021549e-05 0.00022362798 -9.0570695e-06 6.7493732e-05 -10.845659 0 795200 -10.845659 -10.845659 -1.1795573e-05 4.7892895e-05 -1.2978308e-05 -7.0301307e-05 -10.845659 0 795239 -10.845659 -10.845659 -3.7035607e-12 -4.4269996e-07 3.8892379e-07 5.3765057e-08 -10.845659 0 Loop time of 4.29093 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8456167973 -10.8456589525 -10.8456589525 Force two-norm initial, final = 0.0264617 1.1405e-08 Force max component initial, final = 0.0222374 2.81742e-09 Final line search alpha, max atom move = 0.5 1.40871e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5476 | 3.5476 | 3.5476 | 0.0 | 82.68 Neigh | 0.043173 | 0.043173 | 0.043173 | 0.0 | 1.01 Comm | 0.22155 | 0.22155 | 0.22155 | 0.0 | 5.16 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.51 Other | | 0.4567 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 795239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795239 -10.848498 -10.848498 -3.7552581 5.6727508 -5.5005801 -11.437945 -10.848498 0 795300 -10.848574 -10.848574 0.040886633 -0.42194342 0.94534408 -0.40074076 -10.848574 0 795400 -10.848576 -10.848576 0.057623932 -0.0052793486 0.056348304 0.12180284 -10.848576 0 795500 -10.848576 -10.848576 0.010427133 0.029322041 -0.03643412 0.038393478 -10.848576 0 795600 -10.848576 -10.848576 -0.0095968618 -0.027379281 0.010104228 -0.011515533 -10.848576 0 795700 -10.848576 -10.848576 0.00016267284 0.0014028851 -0.0013294062 0.00041453969 -10.848576 0 795771 -10.848576 -10.848576 0.00015074873 0.00019194036 0.00011632188 0.00014398395 -10.848576 0 Loop time of 3.22148 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8484981646 -10.8485763055 -10.8485763055 Force two-norm initial, final = 0.037185 7.13977e-07 Force max component initial, final = 0.0300327 5.03854e-07 Final line search alpha, max atom move = 1 5.03854e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.768 | 2.768 | 2.768 | 0.0 | 85.92 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.77 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 3.13 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.03 Other | | 0.3268 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 795771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795771 -10.851945 -10.851945 -4.3123508 7.8485617 -7.1393933 -13.646221 -10.851945 0 795800 -10.852046 -10.852046 0.48864919 0.02567101 1.1694703 0.27080625 -10.852046 0 795900 -10.852053 -10.852053 0.084683257 -0.064872451 0.18730841 0.13161382 -10.852053 0 796000 -10.852056 -10.852056 -0.094516338 -0.055120516 -0.12584162 -0.10258688 -10.852056 0 796100 -10.852056 -10.852056 -0.076477735 -0.04387982 -0.13577572 -0.049777669 -10.852056 0 796200 -10.852056 -10.852056 -0.0066359437 -0.024881566 -0.01453768 0.019511416 -10.852056 0 796300 -10.852056 -10.852056 0.040678153 0.022283094 0.045999103 0.053752262 -10.852056 0 796400 -10.852056 -10.852056 -0.0035384054 -0.012138735 -0.0029009657 0.0044244849 -10.852056 0 796500 -10.852056 -10.852056 0.00059545089 0.00079560933 -0.0003520494 0.0013427927 -10.852056 0 796528 -10.852056 -10.852056 0.00078594142 0.00032852721 -0.00061411837 0.0026434154 -10.852056 0 Loop time of 4.5432 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8519446986 -10.8520564055 -10.8520564055 Force two-norm initial, final = 0.0461478 7.28554e-06 Force max component initial, final = 0.0358261 6.94037e-06 Final line search alpha, max atom move = 1 6.94037e-06 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9418 | 3.9418 | 3.9418 | 0.0 | 86.76 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.05 Comm | 0.20204 | 0.20204 | 0.20204 | 0.0 | 4.45 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.03 Other | | 0.3954 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 796528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796528 -10.855619 -10.855619 -4.5581218 9.5560062 -8.6859052 -14.544466 -10.855619 0 796600 -10.855741 -10.855741 0.90073692 0.78853345 1.323877 0.58980033 -10.855741 0 796700 -10.855746 -10.855746 -0.098202981 -0.21263364 -0.0020735032 -0.079901799 -10.855746 0 796800 -10.855746 -10.855746 0.1309207 0.16663803 0.11098777 0.11513631 -10.855746 0 796900 -10.855746 -10.855746 0.034861448 0.057574268 0.03354444 0.013465636 -10.855746 0 797000 -10.855746 -10.855746 -0.01024036 -0.011678948 -0.0077001728 -0.01134196 -10.855746 0 797100 -10.855746 -10.855746 0.012550042 0.0092644626 0.010525326 0.017860338 -10.855746 0 797200 -10.855746 -10.855746 -0.00051305834 0.00020794241 -0.00057231093 -0.0011748065 -10.855746 0 797300 -10.855746 -10.855746 -8.050497e-05 -0.00018950742 2.2633214e-05 -7.4640703e-05 -10.855746 0 797400 -10.855746 -10.855746 -8.181678e-08 6.045006e-08 -3.7092577e-07 6.5025371e-08 -10.855746 0 797500 -10.855746 -10.855746 -2.1900287e-09 -7.0929319e-10 -6.0357081e-09 1.7491522e-10 -10.855746 0 797536 -10.855746 -10.855746 -6.9995545e-10 -1.344578e-09 1.1113088e-10 -8.6641926e-10 -10.855746 0 Loop time of 5.99124 on 1 procs for 1008 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 = -10.855619162 -10.8557460906 -10.8557460906 Force two-norm initial, final = 0.0518101 4.40647e-12 Force max component initial, final = 0.0381783 3.52806e-12 Final line search alpha, max atom move = 1 3.52806e-12 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1733 | 5.1733 | 5.1733 | 0.0 | 86.35 Neigh | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.41 Comm | 0.21488 | 0.21488 | 0.21488 | 0.0 | 3.59 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 0.03 Other | | 0.576 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 797536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797536 -10.85898 -10.85898 -4.258238 10.451926 -10.011065 -13.215575 -10.85898 0 797600 -10.859084 -10.859084 0.23825364 0.4372556 -0.02264677 0.30015208 -10.859084 0 797700 -10.859086 -10.859086 0.016767582 0.22176825 -0.14900352 -0.022461984 -10.859086 0 797800 -10.859086 -10.859086 -0.13629492 -0.009031181 -0.20140469 -0.1984489 -10.859086 0 797900 -10.859087 -10.859087 0.030488086 -0.038436069 0.065421492 0.064478834 -10.859087 0 798000 -10.859087 -10.859087 0.0095813482 0.018966134 -0.0066288378 0.016406748 -10.859087 0 798100 -10.859087 -10.859087 0.005107917 0.0092421101 0.01004147 -0.0039598296 -10.859087 0 798200 -10.859087 -10.859087 0.0040098221 -0.0035158568 0.0037271148 0.011818208 -10.859087 0 798300 -10.859087 -10.859087 -0.00025657306 0.00075212908 -0.0011312543 -0.00039059393 -10.859087 0 798374 -10.859087 -10.859087 0.00033345005 -1.0126695e-05 0.0006574895 0.00035298735 -10.859087 0 Loop time of 4.99794 on 1 procs for 838 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 = -10.8589801628 -10.8590871168 -10.8590871168 Force two-norm initial, final = 0.0520537 1.97597e-06 Force max component initial, final = 0.0346843 1.72566e-06 Final line search alpha, max atom move = 1 1.72566e-06 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3741 | 4.3741 | 4.3741 | 0.0 | 87.52 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 0.49 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 2.96 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.03 Other | | 0.4492 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 798374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798374 -10.861257 -10.861257 -2.9951812 10.773803 -10.89504 -8.8643069 -10.861257 0 798400 -10.861308 -10.861308 -0.047847712 -0.088067645 0.0053584132 -0.060833905 -10.861308 0 798500 -10.861311 -10.861311 -0.11288368 -0.017079979 -0.16742999 -0.15414106 -10.861311 0 798600 -10.861311 -10.861311 0.021882169 -0.02646326 0.045173931 0.046935835 -10.861311 0 798700 -10.861311 -10.861311 -0.00042578863 -0.0043754279 0.00051091475 0.0025871473 -10.861311 0 798800 -10.861311 -10.861311 -0.0027149718 0.003302011 -0.0058788641 -0.0055680623 -10.861311 0 798900 -10.861311 -10.861311 1.4960764e-05 1.1582216e-05 4.0883564e-05 -7.5834891e-06 -10.861311 0 799000 -10.861311 -10.861311 4.1570226e-06 4.9028479e-06 4.4408477e-06 3.1273723e-06 -10.861311 0 799064 -10.861311 -10.861311 -1.0663879e-08 -2.6674195e-08 1.3251394e-08 -1.8568835e-08 -10.861311 0 Loop time of 4.11914 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 = -10.8612567295 -10.8613110232 -10.8613110232 Force two-norm initial, final = 0.0467728 1.31313e-10 Force max component initial, final = 0.0285898 6.99688e-11 Final line search alpha, max atom move = 1 6.99688e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4593 | 3.4593 | 3.4593 | 0.0 | 83.98 Neigh | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.52 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 3.37 Output | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.40 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.4816 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799064 -10.861588 -10.861588 -0.37398511 11.113276 -11.088618 -1.1466138 -10.861588 0 799100 -10.8616 -10.8616 -0.0055397326 -0.050470933 0.10244879 -0.068597052 -10.8616 0 799200 -10.8616 -10.8616 0.046389418 0.075768966 0.029900547 0.033498741 -10.8616 0 799300 -10.861601 -10.861601 -0.039387488 -0.084951647 -0.010102458 -0.023108358 -10.861601 0 799400 -10.861601 -10.861601 -0.016261453 0.004469682 -0.02971353 -0.023540511 -10.861601 0 799500 -10.861601 -10.861601 -0.012353099 -0.016232099 -0.030801912 0.0099747149 -10.861601 0 799600 -10.861601 -10.861601 -0.0038043642 -0.0049110949 -0.0032881057 -0.003213892 -10.861601 0 799700 -10.861601 -10.861601 -0.00044594393 -0.00043177376 -0.00037245517 -0.00053360287 -10.861601 0 799773 -10.861601 -10.861601 8.8668369e-08 4.1253649e-06 7.0007054e-06 -1.0860065e-05 -10.861601 0 Loop time of 4.23577 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.861587839 -10.8616006583 -10.8616006583 Force two-norm initial, final = 0.0413393 1.53275e-07 Force max component initial, final = 0.0291595 3.44917e-08 Final line search alpha, max atom move = 0.5 1.72459e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5273 | 3.5273 | 3.5273 | 0.0 | 83.27 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.51 Comm | 0.17625 | 0.17625 | 0.17625 | 0.0 | 4.16 Output | 0.016525 | 0.016525 | 0.016525 | 0.0 | 0.39 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.03 Other | | 0.4928 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 799773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799773 -10.85928 -10.85928 3.1885398 10.635762 -10.514803 9.4446606 -10.85928 0 799800 -10.859337 -10.859337 -1.0706584 -0.10881483 -2.1495626 -0.9535979 -10.859337 0 799900 -10.859341 -10.859341 -0.040588062 -0.024563476 -0.091966703 -0.0052340066 -10.859341 0 800000 -10.859341 -10.859341 -0.078844422 -0.21129809 -0.01985169 -0.0053834817 -10.859341 0 800100 -10.859341 -10.859341 -0.031425168 0.019387125 -0.079610208 -0.03405242 -10.859341 0 800200 -10.859341 -10.859341 1.8311545e-05 -0.00056924733 -0.00030993911 0.00093412108 -10.859341 0 800300 -10.859341 -10.859341 -1.6509472e-06 1.8413163e-05 -8.0183943e-06 -1.5347611e-05 -10.859341 0 800400 -10.859341 -10.859341 -1.2181482e-06 1.5926175e-06 -8.7279622e-06 3.4809e-06 -10.859341 0 800475 -10.859341 -10.859341 5.3737952e-09 -3.8484732e-09 1.4647758e-09 1.8505083e-08 -10.859341 0 Loop time of 4.19103 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 = -10.859280138 -10.8593413147 -10.8593413147 Force two-norm initial, final = 0.04681 7.70557e-11 Force max component initial, final = 0.0279063 4.85515e-11 Final line search alpha, max atom move = 1 4.85515e-11 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4291 | 3.4291 | 3.4291 | 0.0 | 81.82 Neigh | 0.064421 | 0.064421 | 0.064421 | 0.0 | 1.54 Comm | 0.28172 | 0.28172 | 0.28172 | 0.0 | 6.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.03 Other | | 0.4142 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 800475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800475 -10.854123 -10.854123 7.0717438 9.0569689 -9.3076271 21.46589 -10.854123 0 800500 -10.854352 -10.854352 -0.33421732 -0.2818456 -0.33771098 -0.38309538 -10.854352 0 800600 -10.854375 -10.854375 0.0070144219 0.053964573 0.0098529966 -0.042774304 -10.854375 0 800700 -10.854376 -10.854376 0.0017346669 0.0065006859 0.012433331 -0.013730016 -10.854376 0 800800 -10.854376 -10.854376 -0.00040264679 -0.00015090658 -0.001193116 0.00013608219 -10.854376 0 800900 -10.854376 -10.854376 0.0023443735 0.0040295296 0.002573219 0.00043037201 -10.854376 0 801000 -10.854376 -10.854376 -0.00012263555 -0.00032123595 4.2623394e-05 -8.9294094e-05 -10.854376 0 801015 -10.854376 -10.854376 -5.8060423e-05 -9.7939014e-06 -0.00026303888 9.865151e-05 -10.854376 0 Loop time of 3.24971 on 1 procs for 540 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 = -10.8541232226 -10.8543756427 -10.8543756427 Force two-norm initial, final = 0.0671438 8.3325e-07 Force max component initial, final = 0.0563283 6.9055e-07 Final line search alpha, max atom move = 1 6.9055e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6705 | 2.6705 | 2.6705 | 0.0 | 82.18 Neigh | 0.026787 | 0.026787 | 0.026787 | 0.0 | 0.82 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 4.24 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.4133 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 801015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801015 -10.846546 -10.846546 10.551526 6.6333134 -7.6130215 32.634286 -10.846546 0 801100 -10.847078 -10.847078 -0.44049431 -0.78659923 0.67034061 -1.2052243 -10.847078 0 801200 -10.847088 -10.847088 -0.1135606 -0.38567788 0.22268867 -0.17769258 -10.847088 0 801300 -10.847089 -10.847089 -0.51621877 -0.52330469 -0.44922971 -0.5761219 -10.847089 0 801400 -10.847091 -10.847091 -0.026110292 -0.034993791 0.07766059 -0.12099768 -10.847091 0 801500 -10.847091 -10.847091 -0.075391654 -0.10732001 -0.051241356 -0.067613593 -10.847091 0 801600 -10.847091 -10.847091 -0.011103624 -0.0010489558 -0.01223724 -0.020024677 -10.847091 0 801700 -10.847091 -10.847091 -0.0038838251 -0.0091051332 -0.0023252304 -0.00022111176 -10.847091 0 801800 -10.847091 -10.847091 4.2955136e-05 5.8079202e-05 4.6894316e-05 2.389189e-05 -10.847091 0 801842 -10.847091 -10.847091 2.37447e-06 -6.6875904e-06 1.0226281e-05 3.5847193e-06 -10.847091 0 Loop time of 5.06324 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8465461225 -10.8470910395 -10.8470910395 Force two-norm initial, final = 0.0918219 3.63656e-08 Force max component initial, final = 0.0856549 2.68542e-08 Final line search alpha, max atom move = 1 2.68542e-08 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2972 | 4.2972 | 4.2972 | 0.0 | 84.87 Neigh | 0.19136 | 0.19136 | 0.19136 | 0.0 | 3.78 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 2.55 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.03 Other | | 0.4439 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 38 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 : 801842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801842 -10.837417 -10.837417 12.946837 3.7515839 -5.8464364 40.935364 -10.837417 0 801900 -10.838224 -10.838224 0.99566325 2.0297855 -0.01362195 0.97082619 -10.838224 0 802000 -10.83824 -10.83824 0.10756825 0.079920131 -0.025482641 0.26826725 -10.83824 0 802100 -10.83824 -10.83824 0.00031193405 -0.013838003 0.037898956 -0.023125152 -10.83824 0 802200 -10.83824 -10.83824 2.3402899e-05 -0.00094730615 0.00067268088 0.00034483397 -10.83824 0 802300 -10.83824 -10.83824 -0.00030770122 -0.00064969555 -0.0010433866 0.00076997847 -10.83824 0 802400 -10.83824 -10.83824 -4.3462134e-05 -1.6813796e-05 -2.9800102e-05 -8.3772504e-05 -10.83824 0 802450 -10.83824 -10.83824 9.5674756e-06 -0.00015478175 -9.0948752e-05 0.00027443293 -10.83824 0 Loop time of 3.69927 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 = -10.8374173424 -10.8382399466 -10.8382399466 Force two-norm initial, final = 0.111764 8.62638e-07 Force max component initial, final = 0.10748 7.20446e-07 Final line search alpha, max atom move = 1 7.20446e-07 Iterations, force evaluations = 608 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9811 | 2.9811 | 2.9811 | 0.0 | 80.59 Neigh | 0.053666 | 0.053666 | 0.053666 | 0.0 | 1.45 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 4.14 Output | 0.02047 | 0.02047 | 0.02047 | 0.0 | 0.55 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.03 Other | | 0.4895 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 802450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802450 -10.827674 -10.827674 14.312442 1.1810635 -4.1868588 45.943121 -10.827674 0 802500 -10.828633 -10.828633 -0.33147953 0.077789602 -0.62416009 -0.44806809 -10.828633 0 802600 -10.828669 -10.828669 -0.12424874 -0.0012943833 -0.1440896 -0.22736225 -10.828669 0 802700 -10.828671 -10.828671 -0.14694793 0.028416032 -0.22367072 -0.24558911 -10.828671 0 802800 -10.828672 -10.828672 -0.11081473 -0.14359123 0.0708568 -0.25970976 -10.828672 0 802900 -10.828674 -10.828674 -0.042937252 0.01968645 -0.050983675 -0.097514529 -10.828674 0 803000 -10.828674 -10.828674 -0.02223118 -0.0066056563 -0.044370265 -0.015717618 -10.828674 0 803100 -10.828674 -10.828674 -0.003308048 -0.0040362528 -0.0031361575 -0.0027517339 -10.828674 0 803200 -10.828674 -10.828674 -0.00073169329 0.0014303348 -0.00090991413 -0.0027155005 -10.828674 0 803276 -10.828674 -10.828674 -7.0816922e-05 -5.7520729e-05 -0.00011806402 -3.6866018e-05 -10.828674 0 Loop time of 5.0237 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 = -10.827673747 -10.828674272 -10.828674272 Force two-norm initial, final = 0.12424 3.91976e-07 Force max component initial, final = 0.120683 3.10291e-07 Final line search alpha, max atom move = 1 3.10291e-07 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2675 | 4.2675 | 4.2675 | 0.0 | 84.95 Neigh | 0.071193 | 0.071193 | 0.071193 | 0.0 | 1.42 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 2.23 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.04238 | 0.04238 | 0.04238 | 0.0 | 0.84 Other | | 0.5302 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 803276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803276 -10.818098 -10.818098 14.809657 -0.63049003 -2.7821205 47.84158 -10.818098 0 803300 -10.819084 -10.819084 -0.96315327 -0.63440255 -2.1965602 -0.058497013 -10.819084 0 803400 -10.819146 -10.819146 -0.34055823 1.5556845 -1.1810325 -1.3963267 -10.819146 0 803500 -10.819149 -10.819149 -0.0096853633 -0.0096148873 -0.0064864619 -0.012954741 -10.819149 0 803600 -10.819149 -10.819149 -0.009604288 -0.013426707 -0.016245222 0.00085906533 -10.819149 0 803700 -10.819149 -10.819149 -0.0066160169 -0.0029938074 -0.0049001794 -0.011954064 -10.819149 0 803800 -10.819149 -10.819149 0.0019996038 0.0082017524 0.0015215284 -0.0037244694 -10.819149 0 803900 -10.819149 -10.819149 0.0032352163 0.0039387029 0.0011347184 0.0046322276 -10.819149 0 804000 -10.819149 -10.819149 0.00055846624 0.00214133 0.0012001995 -0.0016661308 -10.819149 0 804100 -10.819149 -10.819149 0.00097291639 0.0018980574 0.00077708036 0.00024361137 -10.819149 0 804200 -10.819149 -10.819149 -3.4657608e-05 -0.00021009592 -2.7531994e-05 0.00013365509 -10.819149 0 804300 -10.819149 -10.819149 -6.3100186e-06 1.2396507e-06 -2.6935837e-07 -1.9900348e-05 -10.819149 0 804333 -10.819149 -10.819149 4.1801372e-09 1.0576073e-08 1.4092756e-09 5.5506254e-10 -10.819149 0 Loop time of 6.38919 on 1 procs for 1057 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 = -10.8180976453 -10.8191493202 -10.8191493202 Force two-norm initial, final = 0.128967 2.16457e-09 Force max component initial, final = 0.125735 5.68713e-10 Final line search alpha, max atom move = 0.5 2.84357e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.37 | 5.37 | 5.37 | 0.0 | 84.05 Neigh | 0.077132 | 0.077132 | 0.077132 | 0.0 | 1.21 Comm | 0.21077 | 0.21077 | 0.21077 | 0.0 | 3.30 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.03 Other | | 0.7288 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804333 -10.80923 -10.80923 14.558703 -1.6561435 -1.696173 47.028425 -10.80923 0 804400 -10.810205 -10.810205 0.89998254 1.0176429 -1.2245901 2.9068947 -10.810205 0 804500 -10.810222 -10.810222 -0.064717845 -0.14369193 -0.095852784 0.04539118 -10.810222 0 804600 -10.810222 -10.810222 2.5759303e-05 -0.029386518 0.0099822478 0.019481548 -10.810222 0 804700 -10.810222 -10.810222 0.031371785 0.037199407 0.073161276 -0.016245329 -10.810222 0 804800 -10.810222 -10.810222 -0.003425853 -0.0020887299 -0.0031846291 -0.0050042 -10.810222 0 804867 -10.810222 -10.810222 0.00065101402 0.00074533955 0.00034869945 0.00085900306 -10.810222 0 Loop time of 3.276 on 1 procs for 534 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 = -10.8092295549 -10.8102224803 -10.8102224803 Force two-norm initial, final = 0.126633 3.19269e-06 Force max component initial, final = 0.123669 2.25874e-06 Final line search alpha, max atom move = 1 2.25874e-06 Iterations, force evaluations = 534 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6726 | 2.6726 | 2.6726 | 0.0 | 81.58 Neigh | 0.072061 | 0.072061 | 0.072061 | 0.0 | 2.20 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 3.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.037677 | 0.037677 | 0.037677 | 0.0 | 1.15 Other | | 0.3712 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 804867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804867 -10.801371 -10.801371 13.616919 -2.1689823 -0.96367215 43.983411 -10.801371 0 804900 -10.802137 -10.802137 -0.2077204 -0.60496835 3.2531822 -3.271375 -10.802137 0 805000 -10.802223 -10.802223 -0.33126953 -1.0003971 0.7656446 -0.75905605 -10.802223 0 805100 -10.802228 -10.802228 0.090144176 0.013904311 0.24718591 0.0093423067 -10.802228 0 805200 -10.802228 -10.802228 0.11871424 -0.082447773 0.41610806 0.022482428 -10.802228 0 805300 -10.802228 -10.802228 -0.0078995236 -0.0053464785 -0.0099592752 -0.0083928171 -10.802228 0 805400 -10.802228 -10.802228 0.00066149923 0.00037374343 0.00051453056 0.0010962237 -10.802228 0 805500 -10.802228 -10.802228 -7.3448922e-05 -0.00010026621 3.0041222e-05 -0.00015012178 -10.802228 0 805508 -10.802228 -10.802228 5.9279395e-05 0.0001640977 4.4048128e-05 -3.0307645e-05 -10.802228 0 Loop time of 3.96338 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 = -10.801371349 -10.8022282831 -10.8022282831 Force two-norm initial, final = 0.1184 5.76713e-07 Force max component initial, final = 0.11573 4.32068e-07 Final line search alpha, max atom move = 1 4.32068e-07 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3635 | 3.3635 | 3.3635 | 0.0 | 84.86 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 3.37 Comm | 0.081618 | 0.081618 | 0.081618 | 0.0 | 2.06 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.55 Other | | 0.3628 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 805508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805508 -10.80194 -10.80194 0.42819436 0.080862453 -0.27746208 1.4811827 -10.80194 0 805600 -10.801942 -10.801942 0.0030474466 0.00056209468 0.022986577 -0.014406332 -10.801942 0 805700 -10.801942 -10.801942 0.0025975106 0.0034751776 0.0016266242 0.0026907301 -10.801942 0 805800 -10.801942 -10.801942 0.00044390824 -0.00050371352 0.0011862362 0.00064920207 -10.801942 0 805863 -10.801942 -10.801942 1.7792373e-08 -1.0181978e-07 1.8537725e-07 -3.0180356e-08 -10.801942 0 Loop time of 2.09961 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8019404142 -10.8019415242 -10.8019415242 Force two-norm initial, final = 0.00405697 6.13029e-08 Force max component initial, final = 0.00389957 1.55799e-08 Final line search alpha, max atom move = 0.5 7.78995e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.677 | 1.677 | 1.677 | 0.0 | 79.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11037 | 0.11037 | 0.11037 | 0.0 | 5.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.3115 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805863 -10.794331 -10.794331 11.962541 -2.754252 -0.58016313 39.222038 -10.794331 0 805900 -10.794967 -10.794967 -0.44777527 -1.4858412 -0.05139578 0.19391121 -10.794967 0 806000 -10.794999 -10.794999 -0.28423329 -1.5187701 0.26536374 0.40070648 -10.794999 0 806100 -10.795008 -10.795008 0.26606397 0.25026895 -0.077354631 0.6252776 -10.795008 0 806200 -10.79501 -10.79501 0.18814549 0.14312052 -0.11332693 0.53464288 -10.79501 0 806300 -10.795011 -10.795011 -0.005774407 -0.0095650788 -0.015972158 0.0082140154 -10.795011 0 806400 -10.795011 -10.795011 -0.01179444 -0.0061612666 0.0023578423 -0.031579895 -10.795011 0 806500 -10.795011 -10.795011 -0.0009558071 0.007591233 -0.0022340963 -0.008224558 -10.795011 0 806600 -10.795011 -10.795011 -0.00072811513 1.4173617e-05 -0.00015007304 -0.002048446 -10.795011 0 806700 -10.795011 -10.795011 7.4786296e-05 -0.00021791398 -0.00010825385 0.00055052671 -10.795011 0 806708 -10.795011 -10.795011 -7.0530943e-05 0.00028064716 -0.00011528562 -0.00037695437 -10.795011 0 Loop time of 5.15814 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7943307667 -10.7950113373 -10.7950113373 Force two-norm initial, final = 0.105684 1.43647e-06 Force max component initial, final = 0.103264 9.92427e-07 Final line search alpha, max atom move = 1 9.92427e-07 Iterations, force evaluations = 845 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4285 | 4.4285 | 4.4285 | 0.0 | 85.85 Neigh | 0.087423 | 0.087423 | 0.087423 | 0.0 | 1.69 Comm | 0.178 | 0.178 | 0.178 | 0.0 | 3.45 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.03 Other | | 0.4622 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 806708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806708 -10.788635 -10.788635 9.8145814 -3.4638054 -0.29272068 33.20027 -10.788635 0 806800 -10.78913 -10.78913 0.16917413 0.18198049 -0.026524427 0.35206632 -10.78913 0 806900 -10.789133 -10.789133 -0.085921838 -0.12594505 -0.13630723 0.0044867603 -10.789133 0 807000 -10.789133 -10.789133 0.0002204344 0.0029351352 -0.018096392 0.015822559 -10.789133 0 807100 -10.789133 -10.789133 0.0025564084 0.0060206702 0.0014546742 0.00019388079 -10.789133 0 807200 -10.789133 -10.789133 0.0075721421 -0.0016921451 0.018163724 0.0062448471 -10.789133 0 807283 -10.789133 -10.789133 -5.6711503e-05 0.00016222249 -0.00033381207 1.4550791e-06 -10.789133 0 Loop time of 3.53532 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 = -10.7886354758 -10.7891326248 -10.7891326248 Force two-norm initial, final = 0.0897464 1.18122e-06 Force max component initial, final = 0.087456 8.79673e-07 Final line search alpha, max atom move = 1 8.79673e-07 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8779 | 2.8779 | 2.8779 | 0.0 | 81.41 Neigh | 0.11106 | 0.11106 | 0.11106 | 0.0 | 3.14 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 4.64 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.3809 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 807283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807283 -10.783914 -10.783914 8.0744814 -3.2713821 0.057636128 27.43719 -10.783914 0 807300 -10.7842 -10.7842 -0.5862405 -0.52400317 -0.073190244 -1.1615281 -10.7842 0 807400 -10.784249 -10.784249 0.36297028 0.16849539 0.064744628 0.85567082 -10.784249 0 807500 -10.784253 -10.784253 0.28651594 0.16166072 0.36385698 0.3340301 -10.784253 0 807600 -10.784256 -10.784256 0.31473564 0.34972837 0.23369646 0.36078209 -10.784256 0 807700 -10.784261 -10.784261 -0.035984712 -0.045704174 -0.058665969 -0.0035839922 -10.784261 0 807800 -10.784262 -10.784262 0.007295342 0.028703559 -0.0063985321 -0.00041900107 -10.784262 0 807900 -10.784262 -10.784262 -7.4844492e-06 -0.00017026332 -0.00010138054 0.00024919051 -10.784262 0 807987 -10.784262 -10.784262 -1.0098904e-05 0.0001049862 -0.00018815092 5.2868005e-05 -10.784262 0 Loop time of 4.23837 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7839142231 -10.7842615443 -10.7842615443 Force two-norm initial, final = 0.0743129 6.08201e-07 Force max component initial, final = 0.0723077 4.96016e-07 Final line search alpha, max atom move = 1 4.96016e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6025 | 3.6025 | 3.6025 | 0.0 | 85.00 Neigh | 0.0074415 | 0.0074415 | 0.0074415 | 0.0 | 0.18 Comm | 0.18027 | 0.18027 | 0.18027 | 0.0 | 4.25 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.51 Other | | 0.4261 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 807987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807987 -10.780142 -10.780142 6.780708 -2.3166033 0.42133447 22.237393 -10.780142 0 808000 -10.780325 -10.780325 2.1933078 1.7563634 2.8053933 2.0181669 -10.780325 0 808100 -10.780366 -10.780366 -0.63780244 -0.90644587 -0.76780776 -0.23915368 -10.780366 0 808200 -10.780371 -10.780371 -0.020241973 0.26784584 0.05788061 -0.38645237 -10.780371 0 808300 -10.780372 -10.780372 -0.056792552 -0.093449392 -0.47306352 0.39613526 -10.780372 0 808400 -10.780374 -10.780374 -0.11477353 -0.059915309 -0.11627681 -0.16812847 -10.780374 0 808500 -10.780374 -10.780374 -0.027144041 -0.026227148 -0.052237407 -0.0029675678 -10.780374 0 808600 -10.780374 -10.780374 -0.014141236 -0.0020928463 -0.023232531 -0.01709833 -10.780374 0 808700 -10.780374 -10.780374 0.0024703449 0.0086769017 -0.0034563347 0.0021904678 -10.780374 0 808800 -10.780374 -10.780374 0.00015995235 0.00032548454 3.3945089e-05 0.00012042741 -10.780374 0 808883 -10.780374 -10.780374 -0.00031663608 -0.0001032042 -0.00054715996 -0.00029954409 -10.780374 0 Loop time of 5.41759 on 1 procs for 896 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 = -10.7801416166 -10.7803738748 -10.7803738748 Force two-norm initial, final = 0.0601472 1.6912e-06 Force max component initial, final = 0.0586269 1.44295e-06 Final line search alpha, max atom move = 1 1.44295e-06 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6128 | 4.6128 | 4.6128 | 0.0 | 85.14 Neigh | 0.070667 | 0.070667 | 0.070667 | 0.0 | 1.30 Comm | 0.16676 | 0.16676 | 0.16676 | 0.0 | 3.08 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.03 Other | | 0.5653 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808883 -10.777306 -10.777306 5.5020552 -1.2286027 0.67845775 17.05631 -10.777306 0 808900 -10.777429 -10.777429 0.036807619 0.60904868 -0.0097256281 -0.48890019 -10.777429 0 809000 -10.777446 -10.777446 0.029076151 -0.015940948 0.25438381 -0.15121441 -10.777446 0 809100 -10.777446 -10.777446 -0.0071059785 -0.028475168 0.02834278 -0.021185548 -10.777446 0 809200 -10.777447 -10.777447 -0.0012337139 -0.011472024 0.0092053835 -0.001434501 -10.777447 0 809300 -10.777447 -10.777447 0.00049946045 -0.0023977432 0.0047350563 -0.00083893177 -10.777447 0 809400 -10.777447 -10.777447 9.0021487e-05 0.00011212989 -0.00014097623 0.0002989108 -10.777447 0 809452 -10.777447 -10.777447 4.7382921e-06 -3.5117816e-06 1.3708288e-05 4.0183697e-06 -10.777447 0 Loop time of 3.4169 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 = -10.7773061212 -10.7774465124 -10.7774465124 Force two-norm initial, final = 0.0460462 6.00315e-08 Force max component initial, final = 0.0449825 3.61613e-08 Final line search alpha, max atom move = 1 3.61613e-08 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9332 | 2.9332 | 2.9332 | 0.0 | 85.84 Neigh | 0.042056 | 0.042056 | 0.042056 | 0.0 | 1.23 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 3.58 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.63 Other | | 0.2976 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809452 -10.775372 -10.775372 4.0812467 -0.39486626 0.75138382 11.887223 -10.775372 0 809500 -10.77544 -10.77544 0.70022161 0.45590445 0.49571863 1.1490417 -10.77544 0 809600 -10.775442 -10.775442 -0.026275625 0.054220038 -0.070427547 -0.062619365 -10.775442 0 809700 -10.775442 -10.775442 -0.017372767 0.010994741 -0.043142762 -0.019970281 -10.775442 0 809799 -10.775442 -10.775442 0.00014259191 -0.0001562262 0.00021042106 0.00037358089 -10.775442 0 Loop time of 2.09794 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7753715782 -10.77544235 -10.77544235 Force two-norm initial, final = 0.0320812 1.86495e-06 Force max component initial, final = 0.0313588 9.85545e-07 Final line search alpha, max atom move = 1 9.85545e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9041 | 1.9041 | 1.9041 | 0.0 | 90.76 Neigh | 0.0042958 | 0.0042958 | 0.0042958 | 0.0 | 0.20 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.03 Other | | 0.1149 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809799 -10.774285 -10.774285 2.4162683 -0.12538163 0.57715827 6.7970282 -10.774285 0 809800 -10.774286 -10.774286 -1.2440623 -1.7050441 -1.4541896 -0.5729532 -10.774286 0 809900 -10.774309 -10.774309 0.021318237 -0.03142177 -0.18205766 0.27743414 -10.774309 0 810000 -10.77431 -10.77431 0.017366249 -0.034298391 0.0010918191 0.08530532 -10.77431 0 810100 -10.77431 -10.77431 0.013903715 0.012061605 -0.0083223533 0.037971893 -10.77431 0 810200 -10.77431 -10.77431 -0.0012211281 0.011842902 -0.016847087 0.0013408005 -10.77431 0 810300 -10.77431 -10.77431 0.0047253616 0.0043634552 0.0050635295 0.0047491001 -10.77431 0 810400 -10.77431 -10.77431 -7.566828e-06 1.2834364e-06 -1.6425383e-05 -7.5585375e-06 -10.77431 0 810467 -10.77431 -10.77431 1.6850591e-06 3.2946751e-06 1.0250762e-07 1.6579947e-06 -10.77431 0 Loop time of 3.98296 on 1 procs for 668 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 = -10.7742853818 -10.7743098375 -10.7743098375 Force two-norm initial, final = 0.0183815 1.01618e-08 Force max component initial, final = 0.0179344 8.69428e-09 Final line search alpha, max atom move = 1 8.69428e-09 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3477 | 3.3477 | 3.3477 | 0.0 | 84.05 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.62 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 2.95 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.03 Other | | 0.4913 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810467 -10.773998 -10.773998 0.65708201 -0.16974695 0.28806597 1.852927 -10.773998 0 810500 -10.774 -10.774 -0.0013618316 -0.17527009 0.068383356 0.10280124 -10.774 0 810600 -10.774 -10.774 -0.010289453 0.089760262 -0.050754864 -0.069873758 -10.774 0 810700 -10.774 -10.774 -0.014241565 -0.040763561 -0.0028049351 0.0008438019 -10.774 0 810800 -10.774 -10.774 -0.00058178894 -0.00030162222 -0.00022864955 -0.0012150951 -10.774 0 810863 -10.774 -10.774 -9.5486288e-05 -0.00043023428 7.4898685e-05 6.8876729e-05 -10.774 0 Loop time of 2.35772 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 = -10.7739975307 -10.7740002335 -10.7740002335 Force two-norm initial, final = 0.00511843 1.29287e-06 Force max component initial, final = 0.00488968 1.13538e-06 Final line search alpha, max atom move = 1 1.13538e-06 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1824 | 2.1824 | 2.1824 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 0.59 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.03 Other | | 0.1606 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810863 -10.774495 -10.774495 -1.0231681 -0.20808404 0.032637663 -2.8940579 -10.774495 0 810900 -10.7745 -10.7745 0.10933195 -0.1940226 0.043840293 0.47817815 -10.7745 0 811000 -10.774501 -10.774501 -0.032849016 -0.098321621 -0.020312357 0.020086929 -10.774501 0 811100 -10.774501 -10.774501 0.00015000619 0.00019712174 0.00018600875 6.6888092e-05 -10.774501 0 811161 -10.774501 -10.774501 -4.964723e-05 -3.6032742e-05 -2.7143947e-05 -8.5765001e-05 -10.774501 0 Loop time of 1.76893 on 1 procs for 298 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7744952144 -10.7745005953 -10.7745005953 Force two-norm initial, final = 0.00784869 4.55398e-07 Force max component initial, final = 0.00763737 2.2633e-07 Final line search alpha, max atom move = 1 2.2633e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 83.19 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.06 Comm | 0.092161 | 0.092161 | 0.092161 | 0.0 | 5.21 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Other | | 0.2035 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811161 -10.775795 -10.775795 -2.635294 -0.17282387 -0.27387047 -7.4591877 -10.775795 0 811200 -10.775824 -10.775824 -0.24715534 -0.3956716 -0.24177844 -0.10401598 -10.775824 0 811300 -10.775826 -10.775826 -0.00024397969 -0.067677324 0.079054446 -0.012109061 -10.775826 0 811400 -10.775826 -10.775826 -0.0041747433 0.092180589 -0.069986825 -0.034717994 -10.775826 0 811500 -10.775826 -10.775826 -0.0094096442 0.025280162 -0.023684354 -0.029824741 -10.775826 0 811600 -10.775826 -10.775826 -0.0017622098 -0.0025842753 -0.0020245174 -0.00067783671 -10.775826 0 811700 -10.775826 -10.775826 -0.0002948773 -0.00051809267 5.8239162e-05 -0.00042477839 -10.775826 0 811800 -10.775826 -10.775826 -1.5441681e-05 1.8628651e-05 -4.3120397e-05 -2.1833297e-05 -10.775826 0 811868 -10.775826 -10.775826 1.791753e-08 5.7866492e-08 2.3220523e-08 -2.7334425e-08 -10.775826 0 Loop time of 4.20155 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7757949611 -10.775826237 -10.775826237 Force two-norm initial, final = 0.0201291 3.03026e-09 Force max component initial, final = 0.0196836 5.90111e-10 Final line search alpha, max atom move = 0.5 2.95056e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6728 | 3.6728 | 3.6728 | 0.0 | 87.41 Neigh | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.05 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 3.89 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.017525 | 0.017525 | 0.017525 | 0.0 | 0.42 Other | | 0.3454 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811868 -10.777947 -10.777947 -3.9680398 0.31960997 -0.42931296 -11.794417 -10.777947 0 811900 -10.778016 -10.778016 -0.65679638 -0.2921627 -0.45415521 -1.2240712 -10.778016 0 812000 -10.778023 -10.778023 0.33885446 -0.045941696 0.90409076 0.1584143 -10.778023 0 812100 -10.778025 -10.778025 0.17513851 0.12692021 0.11277012 0.28572521 -10.778025 0 812200 -10.778025 -10.778025 -0.018004388 0.0075844011 -0.039243366 -0.022354199 -10.778025 0 812300 -10.778025 -10.778025 0.037008223 0.041177959 0.077742869 -0.0078961601 -10.778025 0 812400 -10.778025 -10.778025 0.00077607688 0.0004700501 -0.00075179088 0.0026099714 -10.778025 0 812500 -10.778025 -10.778025 0.00043130558 0.00057467193 0.00052926527 0.00018997953 -10.778025 0 812574 -10.778025 -10.778025 -2.0772187e-07 -1.977041e-05 1.7427173e-05 1.7200718e-06 -10.778025 0 Loop time of 4.21995 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7779471884 -10.7780251275 -10.7780251275 Force two-norm initial, final = 0.0318206 3.98409e-07 Force max component initial, final = 0.0311192 8.47742e-08 Final line search alpha, max atom move = 0.5 4.23871e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7535 | 3.7535 | 3.7535 | 0.0 | 88.95 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.61 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 2.91 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.03 Other | | 0.3162 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 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 : 812574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812574 -10.780998 -10.780998 -4.9958737 1.3150057 -0.3625742 -15.940053 -10.780998 0 812600 -10.781124 -10.781124 3.5469016 0.17352146 4.110475 6.3567083 -10.781124 0 812700 -10.781141 -10.781141 0.022391335 -0.019809736 0.069562346 0.017421394 -10.781141 0 812800 -10.781141 -10.781141 0.0050745084 0.0035842867 0.0039958804 0.0076433583 -10.781141 0 812900 -10.781141 -10.781141 2.6469515e-06 0.00011272224 -0.00010566861 8.8722451e-07 -10.781141 0 812927 -10.781141 -10.781141 2.4190535e-05 7.2510901e-05 6.0237797e-05 -6.0177092e-05 -10.781141 0 Loop time of 2.16844 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7809978996 -10.7811411953 -10.7811411953 Force two-norm initial, final = 0.0431066 4.11922e-07 Force max component initial, final = 0.0420483 1.91221e-07 Final line search alpha, max atom move = 0.5 9.56104e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8364 | 1.8364 | 1.8364 | 0.0 | 84.69 Neigh | 0.071856 | 0.071856 | 0.071856 | 0.0 | 3.31 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 5.13 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.148 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 812927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812927 -10.784977 -10.784977 -5.9281073 2.399668 -0.13659727 -20.047393 -10.784977 0 813000 -10.785198 -10.785198 -0.041690309 -0.45451942 0.40751352 -0.078065021 -10.785198 0 813100 -10.785203 -10.785203 0.20852773 0.029287887 -0.022247848 0.61854317 -10.785203 0 813200 -10.785204 -10.785204 -0.24059454 -0.22726058 -0.43638029 -0.058142753 -10.785204 0 813300 -10.785205 -10.785205 0.13661591 0.15018445 0.42374024 -0.16407696 -10.785205 0 813400 -10.785206 -10.785206 0.030593361 0.030282876 0.040411092 0.021086114 -10.785206 0 813500 -10.785206 -10.785206 0.00020266259 0.00078950939 -0.00089109785 0.00070957623 -10.785206 0 813600 -10.785206 -10.785206 -0.0025829837 -0.0063112059 -0.00073626781 -0.00070147751 -10.785206 0 813660 -10.785206 -10.785206 -0.00015617806 -0.00033144652 -0.0003107878 0.00017370013 -10.785206 0 Loop time of 4.39309 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7849773896 -10.7852055878 -10.7852055878 Force two-norm initial, final = 0.054382 1.29149e-06 Force max component initial, final = 0.0528685 8.73756e-07 Final line search alpha, max atom move = 1 8.73756e-07 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7597 | 3.7597 | 3.7597 | 0.0 | 85.58 Neigh | 0.070877 | 0.070877 | 0.070877 | 0.0 | 1.61 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 3.38 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.042128 | 0.042128 | 0.042128 | 0.0 | 0.96 Other | | 0.3715 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813660 -10.789906 -10.789906 -6.9753898 3.1544496 0.17790225 -24.258521 -10.789906 0 813700 -10.790212 -10.790212 4.3473983 2.70916 4.8172668 5.5157682 -10.790212 0 813800 -10.790238 -10.790238 -0.16574198 0.10838034 -0.20104491 -0.40456135 -10.790238 0 813900 -10.79024 -10.79024 0.12888389 -0.020623146 0.14786339 0.25941143 -10.79024 0 814000 -10.790241 -10.790241 -0.042331542 0.17055184 -0.21124526 -0.086301208 -10.790241 0 814100 -10.790242 -10.790242 -0.065041281 -0.13299667 0.10707481 -0.16920198 -10.790242 0 814200 -10.790242 -10.790242 0.041838282 0.05009466 0.017871228 0.057548958 -10.790242 0 814300 -10.790242 -10.790242 -0.015314858 -0.026828976 -0.0080297396 -0.011085859 -10.790242 0 814400 -10.790242 -10.790242 -0.0033019001 -0.002398163 -0.0029025484 -0.0046049889 -10.790242 0 814500 -10.790242 -10.790242 -0.00022174638 -0.00047546566 -0.00049437788 0.00030460438 -10.790242 0 814600 -10.790242 -10.790242 0.00011735773 2.4766179e-05 4.6961889e-05 0.00028034511 -10.790242 0 814616 -10.790242 -10.790242 -0.00016475521 -0.00027176243 -0.00022707507 4.5718759e-06 -10.790242 0 Loop time of 5.78504 on 1 procs for 956 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 = -10.7899060756 -10.790241901 -10.790241901 Force two-norm initial, final = 0.0658592 9.51309e-07 Force max component initial, final = 0.0639527 7.16119e-07 Final line search alpha, max atom move = 1 7.16119e-07 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0582 | 5.0582 | 5.0582 | 0.0 | 87.44 Neigh | 0.094338 | 0.094338 | 0.094338 | 0.0 | 1.63 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 2.93 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.062978 | 0.062978 | 0.062978 | 0.0 | 1.09 Other | | 0.3997 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814616 -10.795803 -10.795803 -8.2964531 3.2023848 0.50878459 -28.600529 -10.795803 0 814700 -10.796269 -10.796269 -0.19716255 0.017262453 -0.26175505 -0.34699506 -10.796269 0 814800 -10.796271 -10.796271 0.13511931 0.13880439 0.11418518 0.15236836 -10.796271 0 814900 -10.796271 -10.796271 -0.0050629785 -0.055603414 0.044758134 -0.0043436558 -10.796271 0 815000 -10.796271 -10.796271 -0.00058499115 0.0017361574 0.00071147323 -0.0042026041 -10.796271 0 815100 -10.796271 -10.796271 8.2985552e-05 0.00031863497 -0.002789732 0.0027200536 -10.796271 0 815200 -10.796271 -10.796271 -1.1420643e-05 -8.3085824e-05 2.8413021e-05 2.0410876e-05 -10.796271 0 815300 -10.796271 -10.796271 -1.0221559e-06 1.1655204e-05 2.8323403e-06 -1.7554012e-05 -10.796271 0 815400 -10.796271 -10.796271 -7.8716623e-07 -1.8852744e-06 -1.8426521e-06 1.3664278e-06 -10.796271 0 815490 -10.796271 -10.796271 -1.8693426e-06 -9.7457465e-07 -9.595557e-07 -3.6738975e-06 -10.796271 0 Loop time of 5.33049 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7958031371 -10.7962714085 -10.7962714085 Force two-norm initial, final = 0.0774594 1.03701e-08 Force max component initial, final = 0.0753698 9.68186e-09 Final line search alpha, max atom move = 1 9.68186e-09 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5122 | 4.5122 | 4.5122 | 0.0 | 84.65 Neigh | 0.070571 | 0.070571 | 0.070571 | 0.0 | 1.32 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 3.28 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.41 Other | | 0.5507 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815490 -10.802687 -10.802687 -9.8670955 2.589723 0.71195016 -32.90296 -10.802687 0 815500 -10.803175 -10.803175 -16.122677 -17.730461 -14.888354 -15.749217 -10.803175 0 815600 -10.803306 -10.803306 -0.033101144 0.55571372 0.23664834 -0.89166549 -10.803306 0 815700 -10.803308 -10.803308 0.15242058 0.17566411 0.19186947 0.089728173 -10.803308 0 815800 -10.803309 -10.803309 -0.097355004 -0.13460667 -0.19877376 0.041315418 -10.803309 0 815900 -10.80331 -10.80331 -0.10643454 -0.13542249 -0.23998017 0.056099028 -10.80331 0 816000 -10.80331 -10.80331 0.0047806941 0.0060419561 0.0077159773 0.00058414877 -10.80331 0 816090 -10.80331 -10.80331 0.00068310101 0.00042803485 2.041543e-05 0.0016008528 -10.80331 0 Loop time of 3.7019 on 1 procs for 600 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 = -10.8026869218 -10.8033104537 -10.8033104537 Force two-norm initial, final = 0.0888098 4.39217e-06 Force max component initial, final = 0.0866681 4.21683e-06 Final line search alpha, max atom move = 1 4.21683e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0511 | 3.0511 | 3.0511 | 0.0 | 82.42 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 2.95 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 3.37 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.45 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.03 Other | | 0.3992 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 816090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816090 -10.810583 -10.810583 -11.380898 1.8476471 0.86244307 -36.852785 -10.810583 0 816100 -10.811135 -10.811135 -20.330425 -25.109063 -18.793213 -17.089 -10.811135 0 816200 -10.811366 -10.811366 0.030210084 0.14075217 -0.0012779352 -0.048843981 -10.811366 0 816300 -10.811368 -10.811368 -0.14872701 -0.27913751 -0.050610388 -0.11643313 -10.811368 0 816400 -10.811368 -10.811368 0.0097272095 0.039962217 0.0019565651 -0.012737154 -10.811368 0 816500 -10.811368 -10.811368 -0.001661924 -0.0072807539 -0.0023268057 0.0046217875 -10.811368 0 816600 -10.811368 -10.811368 -0.00038322984 0.0020457136 0.0002387785 -0.0034341816 -10.811368 0 816700 -10.811368 -10.811368 0.00037325396 -5.8424335e-05 -3.9200618e-05 0.0012173868 -10.811368 0 816800 -10.811368 -10.811368 -4.7386955e-05 -0.00093036263 -0.00097145201 0.0017596538 -10.811368 0 816900 -10.811368 -10.811368 -0.00011240315 -6.8140965e-05 -5.7369303e-05 -0.00021169919 -10.811368 0 817000 -10.811368 -10.811368 3.8485334e-06 -2.0869362e-06 -5.7770763e-06 1.9409613e-05 -10.811368 0 817100 -10.811368 -10.811368 2.3451005e-06 7.4980409e-06 7.7173871e-06 -8.1801264e-06 -10.811368 0 817106 -10.811368 -10.811368 -1.4164125e-05 -2.0236709e-05 -1.8913014e-05 -3.3426537e-06 -10.811368 0 Loop time of 6.27959 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8105828015 -10.8113676611 -10.8113676611 Force two-norm initial, final = 0.0992549 7.36142e-08 Force max component initial, final = 0.0970204 5.32387e-08 Final line search alpha, max atom move = 1 5.32387e-08 Iterations, force evaluations = 1016 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3177 | 5.3177 | 5.3177 | 0.0 | 84.68 Neigh | 0.13967 | 0.13967 | 0.13967 | 0.0 | 2.22 Comm | 0.33549 | 0.33549 | 0.33549 | 0.0 | 5.34 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.03 Other | | 0.4844 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817106 -10.819425 -10.819425 -12.343868 1.1410357 1.4081699 -39.58081 -10.819425 0 817200 -10.820323 -10.820323 0.98590441 1.296396 0.25211515 1.4092021 -10.820323 0 817300 -10.820334 -10.820334 -0.072543241 0.054555624 0.14677817 -0.41896352 -10.820334 0 817400 -10.820334 -10.820334 0.068078274 0.064172913 -0.057095183 0.19715709 -10.820334 0 817500 -10.820334 -10.820334 -0.015037594 -0.034548598 -0.032629938 0.022065753 -10.820334 0 817600 -10.820334 -10.820334 -0.0023114583 -0.00042617957 0.00016730028 -0.0066754957 -10.820334 0 817700 -10.820334 -10.820334 0.0025224112 0.0031721879 0.002816227 0.0015788186 -10.820334 0 817800 -10.820334 -10.820334 -3.0538979e-05 -0.00019079735 -0.00037885519 0.0004780356 -10.820334 0 817842 -10.820334 -10.820334 -2.4129397e-05 -8.471395e-05 6.5429162e-05 -5.3103402e-05 -10.820334 0 Loop time of 4.60332 on 1 procs for 736 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8194249437 -10.820334356 -10.820334356 Force two-norm initial, final = 0.106536 3.14675e-07 Force max component initial, final = 0.10414 2.22724e-07 Final line search alpha, max atom move = 1 2.22724e-07 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8039 | 3.8039 | 3.8039 | 0.0 | 82.63 Neigh | 0.18799 | 0.18799 | 0.18799 | 0.0 | 4.08 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 2.30 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.48 Other | | 0.4833 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817842 -10.828926 -10.828926 -12.688283 0.06604824 2.3491607 -40.480059 -10.828926 0 817900 -10.829846 -10.829846 0.93506974 0.57944122 0.70830903 1.517459 -10.829846 0 818000 -10.829884 -10.829884 -0.38731961 -0.12666297 -0.94066765 -0.094628211 -10.829884 0 818100 -10.829885 -10.829885 -0.024107341 -0.0054927875 -0.033532897 -0.033296337 -10.829885 0 818200 -10.829885 -10.829885 2.9816406e-05 -0.0012393289 0.001123473 0.00020530513 -10.829885 0 818300 -10.829885 -10.829885 0.00018305256 0.00024496298 0.00023223475 7.1959941e-05 -10.829885 0 818400 -10.829885 -10.829885 7.7068534e-05 7.631517e-06 9.555455e-05 0.00012801954 -10.829885 0 818408 -10.829885 -10.829885 0.000121549 -8.8136182e-07 0.00033749796 2.8030414e-05 -10.829885 0 Loop time of 3.59492 on 1 procs for 566 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 = -10.8289258267 -10.8298849226 -10.8298849226 Force two-norm initial, final = 0.109043 8.95025e-07 Force max component initial, final = 0.106441 8.86947e-07 Final line search alpha, max atom move = 1 8.86947e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8199 | 2.8199 | 2.8199 | 0.0 | 78.44 Neigh | 0.17663 | 0.17663 | 0.17663 | 0.0 | 4.91 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 3.34 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.60 Other | | 0.4566 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 818408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818408 -10.838543 -10.838543 -12.296267 -1.5527186 3.6728807 -39.008964 -10.838543 0 818500 -10.839419 -10.839419 0.32548958 0.89392084 -0.92571416 1.0082621 -10.839419 0 818600 -10.839441 -10.839441 0.06133325 -0.29462099 0.45050527 0.028115472 -10.839441 0 818700 -10.839442 -10.839442 0.032724972 0.13550106 -0.0013401885 -0.035985955 -10.839442 0 818800 -10.839442 -10.839442 0.01620939 0.017083437 0.019657024 0.01188771 -10.839442 0 818900 -10.839442 -10.839442 0.00035420883 -0.00085826857 -0.00068959223 0.0026104873 -10.839442 0 819000 -10.839442 -10.839442 -0.00025862829 -0.00022288127 -0.00048022867 -7.2774947e-05 -10.839442 0 819100 -10.839442 -10.839442 -8.2825061e-06 -8.8081382e-06 4.1211117e-06 -2.0160492e-05 -10.839442 0 819134 -10.839442 -10.839442 1.2976961e-06 -1.5973741e-06 3.7242201e-06 1.7662423e-06 -10.839442 0 Loop time of 4.547 on 1 procs for 726 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.838542969 -10.839442344 -10.839442344 Force two-norm initial, final = 0.105477 2.76918e-08 Force max component initial, final = 0.102512 9.78154e-09 Final line search alpha, max atom move = 0.5 4.89077e-09 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7229 | 3.7229 | 3.7229 | 0.0 | 81.88 Neigh | 0.18636 | 0.18636 | 0.18636 | 0.0 | 4.10 Comm | 0.2199 | 0.2199 | 0.2199 | 0.0 | 4.84 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.48 Other | | 0.3958 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 819134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819134 -10.847479 -10.847479 -11.036336 -3.7431773 5.322464 -34.688293 -10.847479 0 819200 -10.848178 -10.848178 0.75446067 1.531337 -0.71699784 1.4490428 -10.848178 0 819300 -10.848197 -10.848197 0.073465953 0.085749735 0.10605383 0.028594289 -10.848197 0 819400 -10.848197 -10.848197 0.057328192 0.06304191 0.061455911 0.047486756 -10.848197 0 819500 -10.848197 -10.848197 -0.0017803676 0.00021351356 -0.00065279998 -0.0049018165 -10.848197 0 819600 -10.848197 -10.848197 -8.3952797e-05 6.2401107e-05 -0.00021254338 -0.00010171612 -10.848197 0 819700 -10.848197 -10.848197 -0.00014134931 -0.00014740705 -0.00026847434 -8.1665464e-06 -10.848197 0 819790 -10.848197 -10.848197 -1.1787307e-05 -4.6018752e-07 -2.3911526e-05 -1.0990208e-05 -10.848197 0 Loop time of 4.10248 on 1 procs for 656 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8474793249 -10.8481973729 -10.8481973729 Force two-norm initial, final = 0.0949357 7.27257e-08 Force max component initial, final = 0.0911088 6.27705e-08 Final line search alpha, max atom move = 1 6.27705e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4119 | 3.4119 | 3.4119 | 0.0 | 83.17 Neigh | 0.099798 | 0.099798 | 0.099798 | 0.0 | 2.43 Comm | 0.1804 | 0.1804 | 0.1804 | 0.0 | 4.40 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.03 Other | | 0.4089 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 49 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 : 819790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819790 -10.85479 -10.85479 -8.8647817 -6.3398975 7.1474054 -27.401853 -10.85479 0 819800 -10.855122 -10.855122 -2.0074059 16.271394 -8.4502801 -13.843332 -10.855122 0 819900 -10.855228 -10.855228 -0.50271037 -0.14747469 -0.95300766 -0.40764877 -10.855228 0 820000 -10.855237 -10.855237 -0.1670336 -0.34841914 -0.035582508 -0.11709914 -10.855237 0 820100 -10.85524 -10.85524 -0.22736845 -0.40791176 -0.43855985 0.16436626 -10.85524 0 820200 -10.855243 -10.855243 -0.027830428 -0.045653132 -0.030298307 -0.0075398446 -10.855243 0 820300 -10.855243 -10.855243 -0.027699148 -0.045088438 -0.026834827 -0.01117418 -10.855243 0 820400 -10.855243 -10.855243 -0.00032418393 -0.00015145821 -0.00062161561 -0.00019947797 -10.855243 0 820480 -10.855243 -10.855243 -0.00071908498 -0.0010539547 -0.00082663191 -0.00027666831 -10.855243 0 Loop time of 4.2 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8547899353 -10.8552431416 -10.8552431416 Force two-norm initial, final = 0.0779685 3.73623e-06 Force max component initial, final = 0.0719392 2.76617e-06 Final line search alpha, max atom move = 1 2.76617e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6845 | 3.6845 | 3.6845 | 0.0 | 87.73 Neigh | 0.071943 | 0.071943 | 0.071943 | 0.0 | 1.71 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 2.83 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.03 Other | | 0.323 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 820480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820480 -10.859641 -10.859641 -5.8604535 -8.8553826 9.0101685 -17.736146 -10.859641 0 820500 -10.859811 -10.859811 1.6624958 0.017652158 4.1159399 0.85389549 -10.859811 0 820600 -10.859837 -10.859837 -0.01774171 -0.027119261 -0.092385635 0.066279765 -10.859837 0 820700 -10.859837 -10.859837 0.028204181 0.015214783 0.038504663 0.030893097 -10.859837 0 820800 -10.859837 -10.859837 0.0058395845 0.010994742 0.051603095 -0.045079084 -10.859837 0 820900 -10.859837 -10.859837 -0.037017055 -0.082045995 -0.017293224 -0.011711944 -10.859837 0 821000 -10.859838 -10.859838 -0.00016467319 -0.00016424076 -0.00016493715 -0.00016484168 -10.859838 0 821030 -10.859838 -10.859838 -8.9163734e-07 1.9851171e-05 -7.1789094e-06 -1.5347173e-05 -10.859838 0 Loop time of 3.32209 on 1 procs for 550 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 = -10.859640982 -10.8598375006 -10.8598375006 Force two-norm initial, final = 0.0582028 1.02357e-07 Force max component initial, final = 0.0465483 5.20962e-08 Final line search alpha, max atom move = 1 5.20962e-08 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7851 | 2.7851 | 2.7851 | 0.0 | 83.84 Neigh | 0.04857 | 0.04857 | 0.04857 | 0.0 | 1.46 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 4.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.03 Other | | 0.353 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 821030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821030 -10.861645 -10.861645 -2.3777258 -10.6752 10.661231 -7.1192087 -10.861645 0 821100 -10.861687 -10.861687 -0.065443676 -0.051666824 -0.068942769 -0.075721435 -10.861687 0 821200 -10.861688 -10.861688 -0.020010368 -0.014726385 -0.0078687392 -0.037435979 -10.861688 0 821300 -10.861688 -10.861688 -0.0049167182 -0.013352863 0.0072622908 -0.008659582 -10.861688 0 821400 -10.861688 -10.861688 -0.0023583299 0.00071204816 0.0056782657 -0.013465303 -10.861688 0 821500 -10.861688 -10.861688 -0.00061961666 -0.00052306068 -0.00036207165 -0.00097371766 -10.861688 0 821600 -10.861688 -10.861688 -3.2700187e-06 -1.3259342e-05 -9.885749e-06 1.3335035e-05 -10.861688 0 821700 -10.861688 -10.861688 7.8529148e-07 7.8650464e-07 6.3829992e-07 9.3106987e-07 -10.861688 0 821734 -10.861688 -10.861688 -1.2901213e-08 -2.7011897e-08 -3.3025516e-08 2.1333775e-08 -10.861688 0 Loop time of 4.24405 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8616454179 -10.8616876482 -10.8616876482 Force two-norm initial, final = 0.0440351 1.6216e-10 Force max component initial, final = 0.0280113 8.66264e-11 Final line search alpha, max atom move = 0.5 4.33132e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5133 | 3.5133 | 3.5133 | 0.0 | 82.78 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 0.58 Comm | 0.22084 | 0.22084 | 0.22084 | 0.0 | 5.20 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.03 Other | | 0.4836 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821734 -10.861038 -10.861038 0.87069672 -11.530255 11.593036 2.5493089 -10.861038 0 821800 -10.861054 -10.861054 -0.38852938 -0.40622208 -0.43101858 -0.32834749 -10.861054 0 821900 -10.861054 -10.861054 -0.063749167 -0.066412527 -0.066381324 -0.058453649 -10.861054 0 822000 -10.861054 -10.861054 -0.0028917347 -0.0026747777 -0.0022971967 -0.0037032296 -10.861054 0 822100 -10.861054 -10.861054 0.00025804055 0.00020846498 4.985157e-05 0.00051580509 -10.861054 0 822157 -10.861054 -10.861054 6.7667127e-05 7.981445e-05 5.2496929e-05 7.0690002e-05 -10.861054 0 Loop time of 2.5422 on 1 procs for 423 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 = -10.8610384087 -10.8610540224 -10.8610540224 Force two-norm initial, final = 0.0434742 3.29059e-07 Force max component initial, final = 0.0304173 2.09481e-07 Final line search alpha, max atom move = 1 2.09481e-07 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1912 | 2.1912 | 2.1912 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 1.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.03 Other | | 0.3148 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822157 -10.858541 -10.858541 3.2505364 -11.597777 11.578467 9.7709186 -10.858541 0 822200 -10.858602 -10.858602 0.083523115 0.75359854 0.58259374 -1.0856229 -10.858602 0 822300 -10.858603 -10.858603 -0.036788097 0.030024147 -0.030746472 -0.10964196 -10.858603 0 822400 -10.858603 -10.858603 -0.026967111 0.018186113 0.0019222774 -0.10100972 -10.858603 0 822500 -10.858603 -10.858603 -0.0088274199 -0.0094376868 0.020231769 -0.037276342 -10.858603 0 822600 -10.858603 -10.858603 0.00059604632 0.00078509068 0.00079178264 0.00021126564 -10.858603 0 822700 -10.858603 -10.858603 6.2593409e-07 9.8711143e-07 1.6553073e-06 -7.6461646e-07 -10.858603 0 822712 -10.858603 -10.858603 -3.8376305e-06 -3.643861e-06 -4.7050763e-06 -3.1639543e-06 -10.858603 0 Loop time of 3.32191 on 1 procs for 555 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 = -10.8585407103 -10.8586031342 -10.8586031342 Force two-norm initial, final = 0.0504376 1.83034e-08 Force max component initial, final = 0.0304306 1.23436e-08 Final line search alpha, max atom move = 1 1.23436e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.853 | 2.853 | 2.853 | 0.0 | 85.88 Neigh | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.03 Comm | 0.080719 | 0.080719 | 0.080719 | 0.0 | 2.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.3858 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822712 -10.855061 -10.855061 4.2218685 -11.588908 10.65509 13.599424 -10.855061 0 822800 -10.855167 -10.855167 -0.068599015 -0.13822351 0.070011543 -0.13758508 -10.855167 0 822900 -10.855169 -10.855169 -0.109316 -0.15778751 -0.17417086 0.0040103744 -10.855169 0 823000 -10.85517 -10.85517 -0.1230436 0.0088885234 -0.17692355 -0.20109577 -10.85517 0 823100 -10.855171 -10.855171 0.019417918 -0.002842377 0.081937794 -0.020841665 -10.855171 0 823200 -10.855171 -10.855171 0.025461137 0.028547261 0.040070678 0.0077654711 -10.855171 0 823300 -10.855171 -10.855171 0.017531012 0.032209909 0.0082541582 0.012128968 -10.855171 0 823336 -10.855171 -10.855171 -0.00010023599 -0.00014625776 0.00032381507 -0.00047826528 -10.855171 0 Loop time of 3.77189 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 = -10.8550610591 -10.8551708805 -10.8551708805 Force two-norm initial, final = 0.0552485 1.74056e-06 Force max component initial, final = 0.0356863 1.25492e-06 Final line search alpha, max atom move = 1 1.25492e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3062 | 3.3062 | 3.3062 | 0.0 | 87.65 Neigh | 0.044267 | 0.044267 | 0.044267 | 0.0 | 1.17 Comm | 0.07947 | 0.07947 | 0.07947 | 0.0 | 2.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.03 Other | | 0.3406 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 823336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823336 -10.851402 -10.851402 4.4460816 -10.385354 9.1665143 14.557084 -10.851402 0 823400 -10.851522 -10.851522 -0.43128516 -0.58276734 -0.27850999 -0.43257815 -10.851522 0 823500 -10.851525 -10.851525 -0.098615984 -0.022124726 -0.15720639 -0.11651684 -10.851525 0 823600 -10.851525 -10.851525 0.0043974197 -0.0059333668 0.012105873 0.0070197528 -10.851525 0 823700 -10.851525 -10.851525 -0.00058910258 -0.0014370892 0.0005206358 -0.0008508543 -10.851525 0 823800 -10.851525 -10.851525 -5.3977192e-05 -3.2134291e-05 -7.6645981e-05 -5.3151303e-05 -10.851525 0 823900 -10.851525 -10.851525 -2.9698812e-05 -1.7298559e-05 -4.7134977e-05 -2.46629e-05 -10.851525 0 823906 -10.851525 -10.851525 -0.0001290629 -0.0002785324 8.529154e-05 -0.00019394784 -10.851525 0 Loop time of 3.42133 on 1 procs for 570 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 = -10.8514016229 -10.8515253304 -10.8515253304 Force two-norm initial, final = 0.0535268 9.30699e-07 Force max component initial, final = 0.0382046 7.31273e-07 Final line search alpha, max atom move = 1 7.31273e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9032 | 2.9032 | 2.9032 | 0.0 | 84.86 Neigh | 0.0032654 | 0.0032654 | 0.0032654 | 0.0 | 0.10 Comm | 0.060819 | 0.060819 | 0.060819 | 0.0 | 1.78 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.03 Other | | 0.4527 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 823906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823906 -10.848125 -10.848125 4.2730361 -8.10525 7.3922334 13.532125 -10.848125 0 824000 -10.848231 -10.848231 0.15954855 0.31597681 0.12892815 0.033740694 -10.848231 0 824100 -10.848231 -10.848231 0.0065934861 0.0047176028 -0.004473433 0.019536288 -10.848231 0 824200 -10.848231 -10.848231 0.0033926605 0.0063798055 0.010575872 -0.0067776955 -10.848231 0 824300 -10.848231 -10.848231 0.0023005771 0.0021933446 0.0003924588 0.0043159279 -10.848231 0 824396 -10.848231 -10.848231 -5.8444313e-05 -0.00030901989 0.00060316743 -0.00046948048 -10.848231 0 Loop time of 2.94633 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 = -10.8481251254 -10.8482310574 -10.8482310574 Force two-norm initial, final = 0.0465115 2.1717e-06 Force max component initial, final = 0.03552 1.58333e-06 Final line search alpha, max atom move = 1 1.58333e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5134 | 2.5134 | 2.5134 | 0.0 | 85.30 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.81 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 4.74 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.2685 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 824396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824396 -10.845573 -10.845573 3.7613674 -5.362817 5.5043061 11.142613 -10.845573 0 824400 -10.845586 -10.845586 -9.1676932 -13.55255 -12.800193 -1.1503365 -10.845586 0 824500 -10.845643 -10.845643 -0.43873509 -0.67381 -0.57893104 -0.06346424 -10.845643 0 824600 -10.845645 -10.845645 0.011635662 -0.074486572 0.0062130652 0.10318049 -10.845645 0 824700 -10.845645 -10.845645 0.022547361 0.0041164954 0.031228746 0.032296842 -10.845645 0 824800 -10.845645 -10.845645 -0.01618528 -0.0060501771 -0.016006151 -0.026499513 -10.845645 0 824900 -10.845645 -10.845645 -0.00021579181 -0.00018645076 -0.00026993484 -0.00019098983 -10.845645 0 824969 -10.845645 -10.845645 4.7851129e-05 4.5134782e-05 4.4775241e-05 5.3643362e-05 -10.845645 0 Loop time of 3.48737 on 1 procs for 573 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 = -10.845573323 -10.8456446317 -10.8456446317 Force two-norm initial, final = 0.0362137 2.19121e-07 Force max component initial, final = 0.0292523 1.40822e-07 Final line search alpha, max atom move = 1 1.40822e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0854 | 3.0854 | 3.0854 | 0.0 | 88.47 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.71 Comm | 0.08183 | 0.08183 | 0.08183 | 0.0 | 2.35 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.03 Other | | 0.2941 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824969 -10.843925 -10.843925 2.8572414 -2.7573494 3.5870431 7.7420304 -10.843925 0 825000 -10.843955 -10.843955 -0.31552814 -0.52299583 0.14390027 -0.56748886 -10.843955 0 825100 -10.843959 -10.843959 0.1041093 0.15337089 -0.048915432 0.20787244 -10.843959 0 825200 -10.843959 -10.843959 -0.00038606591 -0.0099937522 0.013303146 -0.0044675915 -10.843959 0 825300 -10.843959 -10.843959 -0.015803259 -0.0081872643 -0.022285527 -0.016936986 -10.843959 0 825400 -10.843959 -10.843959 0.0027231549 0.0057003672 0.0064649422 -0.0039958447 -10.843959 0 825500 -10.843959 -10.843959 0.00092999045 0.00095944065 0.0008741139 0.0009564168 -10.843959 0 825600 -10.843959 -10.843959 3.8332818e-05 1.4868841e-05 8.9311191e-06 9.1198493e-05 -10.843959 0 825677 -10.843959 -10.843959 6.4340164e-08 -2.7917071e-06 -2.2052035e-06 5.1899311e-06 -10.843959 0 Loop time of 4.28389 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 = -10.843924539 -10.8439593598 -10.8439593598 Force two-norm initial, final = 0.0240425 3.24454e-08 Force max component initial, final = 0.0203277 1.36266e-08 Final line search alpha, max atom move = 1 1.36266e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6613 | 3.6613 | 3.6613 | 0.0 | 85.47 Neigh | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.05 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 3.34 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.03 Other | | 0.4755 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 825677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825677 -10.843248 -10.843248 1.4914166 -0.7928341 1.6720227 3.5950611 -10.843248 0 825700 -10.843256 -10.843256 -0.014914505 -0.16016355 0.060099063 0.055320975 -10.843256 0 825800 -10.843257 -10.843257 -0.021151597 -0.023337469 -0.038629549 -0.0014877712 -10.843257 0 825900 -10.843257 -10.843257 -0.00026878605 -0.00018775034 -0.00067718885 5.8581054e-05 -10.843257 0 826000 -10.843257 -10.843257 6.01014e-05 0.00022194489 -0.00053047074 0.00048883006 -10.843257 0 826032 -10.843257 -10.843257 -2.1933169e-07 -1.5607666e-07 -2.3476575e-07 -2.6715266e-07 -10.843257 0 Loop time of 2.14209 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8432479983 -10.8432566291 -10.8432566291 Force two-norm initial, final = 0.0108947 4.09125e-08 Force max component initial, final = 0.00944025 7.66668e-09 Final line search alpha, max atom move = 0.5 3.83334e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7989 | 1.7989 | 1.7989 | 0.0 | 83.98 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 1.05 Comm | 0.09398 | 0.09398 | 0.09398 | 0.0 | 4.39 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.2258 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 826032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826032 -10.843548 -10.843548 -0.3427661 0.104896 -0.27677698 -0.85641732 -10.843548 0 826100 -10.843549 -10.843549 -0.043635585 -0.11016523 -0.077824072 0.057082547 -10.843549 0 826200 -10.843549 -10.843549 -0.010176118 -0.030659818 -0.0063584417 0.0064899064 -10.843549 0 826300 -10.843549 -10.843549 0.00010688317 0.00014374423 8.8962296e-05 8.7942987e-05 -10.843549 0 826399 -10.843549 -10.843549 4.8622172e-05 2.0491705e-05 -3.6524965e-06 0.00012902731 -10.843549 0 Loop time of 2.19337 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8435480714 -10.8435491775 -10.8435491775 Force two-norm initial, final = 0.00252716 3.43654e-07 Force max component initial, final = 0.00224898 3.38831e-07 Final line search alpha, max atom move = 1 3.38831e-07 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9365 | 1.9365 | 1.9365 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053659 | 0.053659 | 0.053659 | 0.0 | 2.45 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.03 Other | | 0.2024 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826399 -10.844791 -10.844791 -1.9238658 1.3224273 -2.1658729 -4.9281519 -10.844791 0 826400 -10.844792 -10.844792 0.8447313 1.8133896 0.50924188 0.21156245 -10.844792 0 826500 -10.844805 -10.844805 -0.053288424 0.203535 -0.033203524 -0.33019675 -10.844805 0 826600 -10.844805 -10.844805 -0.014289252 -0.019575249 -0.011024485 -0.012268021 -10.844805 0 826700 -10.844805 -10.844805 0.0052804043 -0.014819391 0.010123834 0.020536769 -10.844805 0 826800 -10.844805 -10.844805 -0.00023785428 0.0023378983 -0.00041745842 -0.0026340027 -10.844805 0 826900 -10.844805 -10.844805 0.00033471585 0.00035604718 0.00023985902 0.00040824135 -10.844805 0 826962 -10.844805 -10.844805 -6.1530864e-06 -7.8421602e-06 -2.3409033e-06 -8.2761956e-06 -10.844805 0 Loop time of 3.37429 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8447912266 -10.8448053545 -10.8448053545 Force two-norm initial, final = 0.0148698 3.18371e-08 Force max component initial, final = 0.0129413 2.17335e-08 Final line search alpha, max atom move = 1 2.17335e-08 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9111 | 2.9111 | 2.9111 | 0.0 | 86.27 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.06 Comm | 0.081075 | 0.081075 | 0.081075 | 0.0 | 2.40 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.03 Other | | 0.3787 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 826962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826962 -10.84691 -10.84691 -2.9722644 3.4488541 -3.953639 -8.4120082 -10.84691 0 827000 -10.846949 -10.846949 0.021399275 -0.034495015 0.11661118 -0.017918338 -10.846949 0 827100 -10.846952 -10.846952 -0.022056564 0.042457392 -0.065261486 -0.043365599 -10.846952 0 827200 -10.846952 -10.846952 -0.0002120511 -3.8902867e-05 -0.00015129828 -0.00044595217 -10.846952 0 827300 -10.846952 -10.846952 -2.6911872e-06 -6.605612e-06 -2.0276846e-06 5.5973491e-07 -10.846952 0 827322 -10.846952 -10.846952 -1.1715366e-08 -1.5268989e-07 2.5540667e-06 -2.4365229e-06 -10.846952 0 Loop time of 2.16901 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8469100022 -10.8469519309 -10.8469519309 Force two-norm initial, final = 0.0265538 1.08851e-08 Force max component initial, final = 0.0220884 6.70606e-09 Final line search alpha, max atom move = 0.5 3.35303e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 88.41 Neigh | 0.023505 | 0.023505 | 0.023505 | 0.0 | 1.08 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 1.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.1937 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 827322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827322 -10.849782 -10.849782 -3.7428822 5.7953249 -5.6903385 -11.333633 -10.849782 0 827400 -10.849857 -10.849857 -0.076732463 0.29997084 -0.76241614 0.2322479 -10.849857 0 827500 -10.849859 -10.849859 0.0063078234 -0.0072779806 0.13925624 -0.11305479 -10.849859 0 827600 -10.849859 -10.849859 0.11006159 0.14917691 0.013380776 0.16762707 -10.849859 0 827700 -10.84986 -10.84986 -0.059915567 -0.16691581 -0.078840959 0.066010069 -10.84986 0 827800 -10.84986 -10.84986 -0.038343351 -0.073149936 -0.048450785 0.0065706663 -10.84986 0 827900 -10.84986 -10.84986 -0.01489371 -0.020617108 -0.018632719 -0.0054313045 -10.84986 0 828000 -10.84986 -10.84986 -0.0076730697 -0.0078606331 -0.0093431865 -0.0058153894 -10.84986 0 828100 -10.84986 -10.84986 -0.0014272478 -0.0006772987 -0.00035325919 -0.0032511854 -10.84986 0 828157 -10.84986 -10.84986 1.781649e-05 -3.1673807e-05 -0.00024862687 0.00033375014 -10.84986 0 Loop time of 5.01647 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8497823828 -10.8498595748 -10.8498595748 Force two-norm initial, final = 0.0372822 1.10309e-06 Force max component initial, final = 0.0297569 8.76318e-07 Final line search alpha, max atom move = 1 8.76318e-07 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.311 | 4.311 | 4.311 | 0.0 | 85.94 Neigh | 0.0042074 | 0.0042074 | 0.0042074 | 0.0 | 0.08 Comm | 0.18911 | 0.18911 | 0.18911 | 0.0 | 3.77 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.03 Other | | 0.5103 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 828157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828157 -10.853199 -10.853199 -4.2809943 8.0077306 -7.3771359 -13.473577 -10.853199 0 828200 -10.853302 -10.853302 0.073139652 0.21624797 -0.28008822 0.2832592 -10.853302 0 828300 -10.853304 -10.853304 0.032555255 -0.33141418 0.22083564 0.2082443 -10.853304 0 828400 -10.853306 -10.853306 -0.10657362 -0.010725889 -0.25328563 -0.055709338 -10.853306 0 828500 -10.853307 -10.853307 0.016170301 0.16391519 0.061643624 -0.17704791 -10.853307 0 828600 -10.853308 -10.853308 -0.029898246 -0.037479401 -0.045990065 -0.006225272 -10.853308 0 828700 -10.853308 -10.853308 0.0083642361 0.0073308668 -0.0012576106 0.019019452 -10.853308 0 828800 -10.853308 -10.853308 0.0026207562 0.0013523479 0.0014053251 0.0051045955 -10.853308 0 828900 -10.853308 -10.853308 -0.00084390762 -0.0014058665 -0.0018431492 0.00071729283 -10.853308 0 829000 -10.853308 -10.853308 -0.0013521804 -0.0019471264 -0.0015318193 -0.00057759554 -10.853308 0 829100 -10.853308 -10.853308 -0.00027132416 -0.00011124745 -0.00021909657 -0.00048362847 -10.853308 0 829200 -10.853308 -10.853308 -1.6725075e-05 -2.296979e-06 9.4753967e-06 -5.7353644e-05 -10.853308 0 829236 -10.853308 -10.853308 -1.6850633e-06 -1.4858171e-06 -3.4918314e-07 -3.2201896e-06 -10.853308 0 Loop time of 6.44376 on 1 procs for 1079 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 = -10.8531987229 -10.8533081462 -10.8533081462 Force two-norm initial, final = 0.0462253 1.72121e-08 Force max component initial, final = 0.0353706 8.45418e-09 Final line search alpha, max atom move = 1 8.45418e-09 Iterations, force evaluations = 1079 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4313 | 5.4313 | 5.4313 | 0.0 | 84.29 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 0.64 Comm | 0.37212 | 0.37212 | 0.37212 | 0.0 | 5.77 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.03 Other | | 0.5968 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 829236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829236 -10.856812 -10.856812 -4.4863697 9.7597958 -8.9588457 -14.260059 -10.856812 0 829300 -10.85693 -10.85693 -0.064119475 0.23951383 -0.065323395 -0.36654886 -10.85693 0 829400 -10.856932 -10.856932 -0.093418857 0.08710194 -0.12589763 -0.24146088 -10.856932 0 829500 -10.856933 -10.856933 0.1223205 0.20029501 0.059165652 0.10750083 -10.856933 0 829600 -10.856934 -10.856934 -0.040465469 -0.12879897 0.031809848 -0.024407282 -10.856934 0 829700 -10.856934 -10.856934 -0.014390887 -0.054026657 0.0038644521 0.0069895435 -10.856934 0 829800 -10.856934 -10.856934 0.01131934 0.031905812 -0.0077044702 0.0097566793 -10.856934 0 829900 -10.856934 -10.856934 -0.0041894521 -0.011470479 -3.2903655e-05 -0.001064974 -10.856934 0 830000 -10.856934 -10.856934 0.00034294037 8.0054787e-05 9.883308e-05 0.00084993325 -10.856934 0 830100 -10.856934 -10.856934 0.00025639444 0.00026592824 0.00027180671 0.00023144838 -10.856934 0 830200 -10.856934 -10.856934 2.5699613e-06 4.2631105e-06 3.7853451e-06 -3.3857165e-07 -10.856934 0 830233 -10.856934 -10.856934 6.4647731e-07 1.6290598e-06 1.5252179e-06 -1.2148457e-06 -10.856934 0 Loop time of 5.9667 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8568115064 -10.8569339484 -10.8569339484 Force two-norm initial, final = 0.0518158 6.85052e-09 Force max component initial, final = 0.0374295 4.27425e-09 Final line search alpha, max atom move = 1 4.27425e-09 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1238 | 5.1238 | 5.1238 | 0.0 | 85.87 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 0.41 Comm | 0.16596 | 0.16596 | 0.16596 | 0.0 | 2.78 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.03 Other | | 0.6499 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 830233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830233 -10.860064 -10.860064 -4.1163064 10.687446 -10.302097 -12.734268 -10.860064 0 830300 -10.860163 -10.860163 -0.1751889 -0.1543726 0.39493787 -0.76613197 -10.860163 0 830400 -10.860164 -10.860164 0.013448026 -0.042792369 0.057933065 0.025203381 -10.860164 0 830500 -10.860164 -10.860164 -0.0076690375 0.036974471 -0.040303417 -0.019678166 -10.860164 0 830600 -10.860164 -10.860164 0.0020697331 -0.015845336 0.013855456 0.0081990801 -10.860164 0 830678 -10.860164 -10.860164 -0.00020994101 -0.00036645688 -0.00023373354 -2.9632605e-05 -10.860164 0 Loop time of 2.66384 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 = -10.8600642501 -10.8601643991 -10.8601643991 Force two-norm initial, final = 0.0519023 1.3546e-06 Force max component initial, final = 0.0334193 9.61313e-07 Final line search alpha, max atom move = 1 9.61313e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2776 | 2.2776 | 2.2776 | 0.0 | 85.50 Neigh | 0.0031815 | 0.0031815 | 0.0031815 | 0.0 | 0.12 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 4.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.03 Other | | 0.2682 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 830678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830678 -10.86217 -10.86217 -2.7781501 10.994429 -11.185114 -8.1437655 -10.86217 0 830700 -10.862213 -10.862213 -0.095022394 -0.1776647 0.035947397 -0.14334988 -10.862213 0 830800 -10.862217 -10.862217 -0.0018438566 -0.010412251 0.024283784 -0.019403103 -10.862217 0 830900 -10.862217 -10.862217 -0.012760791 -0.018228557 -0.0046532766 -0.015400538 -10.862217 0 831000 -10.862217 -10.862217 -0.00064517318 -0.0028902517 0.00052484092 0.00042989124 -10.862217 0 831043 -10.862217 -10.862217 5.4916099e-06 -9.550788e-06 -1.9107609e-06 2.7936379e-05 -10.862217 0 Loop time of 2.19446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8621695605 -10.8622173456 -10.8622173456 Force two-norm initial, final = 0.0466469 3.12541e-07 Force max component initial, final = 0.0293496 7.83006e-08 Final line search alpha, max atom move = 0.5 3.91503e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8456 | 1.8456 | 1.8456 | 0.0 | 84.10 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 1.02 Comm | 0.070203 | 0.070203 | 0.070203 | 0.0 | 3.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.03 Other | | 0.2553 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 831043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831043 -10.862266 -10.862266 -0.068594667 11.337019 -11.347937 -0.19486623 -10.862266 0 831100 -10.862278 -10.862278 0.018537115 -0.0022786328 0.076220059 -0.018330082 -10.862278 0 831200 -10.862278 -10.862278 0.027943432 0.14170854 -0.029996973 -0.02788127 -10.862278 0 831300 -10.862278 -10.862278 0.0082632548 0.016375683 -0.0020442724 0.010458354 -10.862278 0 831400 -10.862278 -10.862278 -0.0077943928 -0.012950711 -0.0090882806 -0.0013441869 -10.862278 0 831500 -10.862278 -10.862278 -0.00039921707 0.00042365313 -0.0016016207 -1.9683682e-05 -10.862278 0 831600 -10.862278 -10.862278 0.0025048664 0.00040998211 0.0034737033 0.0036309138 -10.862278 0 831616 -10.862278 -10.862278 -0.00093516671 -0.00062114933 -0.00097042986 -0.0012139209 -10.862278 0 Loop time of 3.39633 on 1 procs for 573 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 = -10.8622655055 -10.8622780842 -10.8622780842 Force two-norm initial, final = 0.0421224 4.50954e-06 Force max component initial, final = 0.029774 3.18502e-06 Final line search alpha, max atom move = 1 3.18502e-06 Iterations, force evaluations = 573 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9864 | 2.9864 | 2.9864 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13431 | 0.13431 | 0.13431 | 0.0 | 3.95 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.63 Other | | 0.254 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831616 -10.859681 -10.859681 3.5800123 10.852567 -10.686776 10.574246 -10.859681 0 831700 -10.859754 -10.859754 0.37862513 -0.14207632 0.31701978 0.96093191 -10.859754 0 831800 -10.859755 -10.859755 0.028158832 0.015408732 0.044817218 0.024250546 -10.859755 0 831900 -10.859755 -10.859755 0.020504548 -0.0064984745 0.10072094 -0.032708827 -10.859755 0 832000 -10.859755 -10.859755 -0.0072381203 -0.0066882321 -0.0034779041 -0.011548225 -10.859755 0 832100 -10.859755 -10.859755 0.00012170079 0.00012694444 -0.00017782265 0.00041598058 -10.859755 0 832200 -10.859755 -10.859755 0.0002646934 0.00053792285 0.00029714585 -4.0988493e-05 -10.859755 0 832300 -10.859755 -10.859755 -1.1734418e-05 -9.2036494e-06 -1.0246831e-05 -1.5752775e-05 -10.859755 0 832322 -10.859755 -10.859755 -3.1674237e-07 -3.8001157e-07 -2.8237169e-07 -2.8784384e-07 -10.859755 0 Loop time of 4.21299 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8596814028 -10.8597551929 -10.8597551929 Force two-norm initial, final = 0.0491172 4.23968e-08 Force max component initial, final = 0.0284742 1.02368e-08 Final line search alpha, max atom move = 0.5 5.11841e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.444 | 3.444 | 3.444 | 0.0 | 81.75 Neigh | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.05 Comm | 0.16371 | 0.16371 | 0.16371 | 0.0 | 3.89 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.03 Other | | 0.6014 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 832322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832322 -10.854248 -10.854248 7.5206714 9.2606863 -9.3563888 22.657717 -10.854248 0 832400 -10.854517 -10.854517 -1.0916549 -1.2099639 -1.1638641 -0.90113681 -10.854517 0 832500 -10.854525 -10.854525 0.58374907 0.35701587 0.65256148 0.74166987 -10.854525 0 832600 -10.854526 -10.854526 0.23295176 0.14417787 0.50361736 0.051060052 -10.854526 0 832700 -10.854527 -10.854527 0.085570371 0.17006354 -0.020184658 0.10683223 -10.854527 0 832800 -10.854527 -10.854527 0.044094761 0.058737684 0.081183241 -0.0076366426 -10.854527 0 832900 -10.854527 -10.854527 -0.010785718 -0.039825414 -0.0098196536 0.017287913 -10.854527 0 833000 -10.854527 -10.854527 0.00085277532 -0.0032288216 0.0088091883 -0.0030220407 -10.854527 0 833100 -10.854527 -10.854527 -0.00027502567 -0.00046638538 0.00027346363 -0.00063215528 -10.854527 0 833194 -10.854527 -10.854527 -2.6693378e-05 -1.1299071e-05 -6.340458e-05 -5.3764842e-06 -10.854527 0 Loop time of 5.25426 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8542476817 -10.854527321 -10.854527321 Force two-norm initial, final = 0.0701552 1.77193e-07 Force max component initial, final = 0.0594546 1.66454e-07 Final line search alpha, max atom move = 1 1.66454e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4728 | 4.4728 | 4.4728 | 0.0 | 85.13 Neigh | 0.024811 | 0.024811 | 0.024811 | 0.0 | 0.47 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 2.93 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.022096 | 0.022096 | 0.022096 | 0.0 | 0.42 Other | | 0.5801 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 833194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833194 -10.846443 -10.846443 10.871568 6.6665139 -7.7165882 33.664779 -10.846443 0 833200 -10.846841 -10.846841 -1.2953509 -0.043631888 -1.7048701 -2.1375507 -10.846841 0 833300 -10.847011 -10.847011 0.98686605 1.203824 0.72230076 1.0344734 -10.847011 0 833400 -10.84702 -10.84702 0.52308043 0.5712916 0.24553582 0.75241388 -10.84702 0 833500 -10.847021 -10.847021 0.10445286 -0.041424314 0.15164639 0.2031365 -10.847021 0 833600 -10.847021 -10.847021 0.10485347 0.11096123 0.13122876 0.072370409 -10.847021 0 833700 -10.847021 -10.847021 -0.0017514936 0.017308406 0.0010122283 -0.023575115 -10.847021 0 833800 -10.847021 -10.847021 -0.0046133316 -0.00063492434 -0.0062712556 -0.0069338148 -10.847021 0 833900 -10.847021 -10.847021 0.0001624213 0.00016347245 0.00016312553 0.00016066593 -10.847021 0 833906 -10.847021 -10.847021 2.594117e-06 1.4491435e-06 3.0219739e-06 3.3112337e-06 -10.847021 0 Loop time of 4.34007 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8464431983 -10.8470213685 -10.8470213685 Force two-norm initial, final = 0.0945559 2.21921e-07 Force max component initial, final = 0.0883591 4.58329e-08 Final line search alpha, max atom move = 0.5 2.29165e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6765 | 3.6765 | 3.6765 | 0.0 | 84.71 Neigh | 0.077118 | 0.077118 | 0.077118 | 0.0 | 1.78 Comm | 0.21422 | 0.21422 | 0.21422 | 0.0 | 4.94 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.03 Other | | 0.3704 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833906 -10.837158 -10.837158 13.166539 3.7172244 -5.9345958 41.716987 -10.837158 0 834000 -10.838009 -10.838009 0.19852564 0.089674083 0.35947891 0.14642392 -10.838009 0 834100 -10.838011 -10.838011 -0.085054857 -0.1362661 0.0034314126 -0.12232988 -10.838011 0 834200 -10.838011 -10.838011 -0.04666296 -0.02834211 -0.092516873 -0.019129895 -10.838011 0 834300 -10.838011 -10.838011 -0.00055557235 -0.0004111936 -0.0007371589 -0.00051836455 -10.838011 0 834400 -10.838011 -10.838011 -3.6444316e-05 4.1280459e-06 -7.5855898e-05 -3.7605097e-05 -10.838011 0 834426 -10.838011 -10.838011 -9.5241956e-05 0.00017219069 -5.122656e-05 -0.00040669 -10.838011 0 Loop time of 3.15766 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.837158443 -10.8380107634 -10.8380107634 Force two-norm initial, final = 0.113866 1.25896e-06 Force max component initial, final = 0.109533 1.06765e-06 Final line search alpha, max atom move = 1 1.06765e-06 Iterations, force evaluations = 520 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7004 | 2.7004 | 2.7004 | 0.0 | 85.52 Neigh | 0.091519 | 0.091519 | 0.091519 | 0.0 | 2.90 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 1.26 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.3249 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 834426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834426 -10.827322 -10.827322 14.471118 1.1504062 -4.2355321 46.49848 -10.827322 0 834500 -10.828294 -10.828294 -0.91397097 1.2517787 -3.0376746 -0.95601704 -10.828294 0 834600 -10.828344 -10.828344 -0.15324905 -0.14456806 -0.60071923 0.28554013 -10.828344 0 834700 -10.828345 -10.828345 -0.005802903 -0.0063932756 -0.0040098689 -0.0070055645 -10.828345 0 834800 -10.828345 -10.828345 0.0037422417 0.00089576063 0.00031615065 0.010014814 -10.828345 0 834900 -10.828345 -10.828345 0.0013172619 0.0019097516 0.0022536075 -0.00021157334 -10.828345 0 835000 -10.828345 -10.828345 -0.00052985216 -0.00011593054 -2.8974061e-05 -0.0014446519 -10.828345 0 835100 -10.828345 -10.828345 -0.0002178434 -0.00034803688 -0.00033520369 2.9710361e-05 -10.828345 0 835130 -10.828345 -10.828345 -1.1722728e-05 -3.7606784e-06 2.2343322e-06 -3.3641839e-05 -10.828345 0 Loop time of 4.2785 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8273223122 -10.8283454031 -10.8283454031 Force two-norm initial, final = 0.125738 1.11286e-07 Force max component initial, final = 0.122143 8.83593e-08 Final line search alpha, max atom move = 0.5 4.41796e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4732 | 3.4732 | 3.4732 | 0.0 | 81.18 Neigh | 0.073976 | 0.073976 | 0.073976 | 0.0 | 1.73 Comm | 0.18519 | 0.18519 | 0.18519 | 0.0 | 4.33 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.03 Other | | 0.5444 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 835130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835130 -10.817705 -10.817705 14.926297 -0.64423061 -2.7986919 48.221814 -10.817705 0 835200 -10.818754 -10.818754 0.18376892 2.8645846 -1.1204011 -1.1928768 -10.818754 0 835300 -10.81877 -10.81877 -0.14513868 -0.61339975 0.089567283 0.088416415 -10.81877 0 835400 -10.818771 -10.818771 -0.019517909 -0.097037438 -0.17106963 0.20955334 -10.818771 0 835500 -10.818772 -10.818772 0.1731323 0.23124751 0.10711141 0.18103798 -10.818772 0 835600 -10.818772 -10.818772 0.00072491987 0.0074719647 0.012876147 -0.018173352 -10.818772 0 835671 -10.818772 -10.818772 -0.00090101953 -0.00081565832 -0.00086702501 -0.0010203753 -10.818772 0 Loop time of 3.34434 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 = -10.8177048166 -10.8187717765 -10.8187717765 Force two-norm initial, final = 0.129987 5.43706e-06 Force max component initial, final = 0.126737 2.68149e-06 Final line search alpha, max atom move = 1 2.68149e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7863 | 2.7863 | 2.7863 | 0.0 | 83.31 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 4.17 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 3.06 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Other | | 0.3153 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 835671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835671 -10.808832 -10.808832 14.617335 -1.6511401 -1.7108313 47.213977 -10.808832 0 835700 -10.809749 -10.809749 -11.910807 -16.873814 -14.502767 -4.3558393 -10.809749 0 835800 -10.809828 -10.809828 0.33811098 -1.8178606 1.2547345 1.577459 -10.809828 0 835900 -10.809831 -10.809831 -0.039991616 0.25460154 -0.077924965 -0.29665142 -10.809831 0 836000 -10.809831 -10.809831 0.011335708 -0.014990742 0.012501284 0.036496583 -10.809831 0 836100 -10.809831 -10.809831 -0.018286791 0.00031735918 -0.02570256 -0.029475172 -10.809831 0 836200 -10.809831 -10.809831 -0.00018597727 0.00029429534 -0.0019900356 0.0011378084 -10.809831 0 836300 -10.809831 -10.809831 2.905461e-05 0.00015085688 2.8695053e-06 -6.6562553e-05 -10.809831 0 836324 -10.809831 -10.809831 0.0002275484 0.0011223168 -4.3432691e-05 -0.00039623886 -10.809831 0 Loop time of 4.05268 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8088319766 -10.8098310016 -10.8098310016 Force two-norm initial, final = 0.127131 3.15158e-06 Force max component initial, final = 0.12416 2.95349e-06 Final line search alpha, max atom move = 1 2.95349e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3982 | 3.3982 | 3.3982 | 0.0 | 83.85 Neigh | 0.121 | 0.121 | 0.121 | 0.0 | 2.99 Comm | 0.14332 | 0.14332 | 0.14332 | 0.0 | 3.54 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.53 Other | | 0.3682 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 43 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 : 836324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836324 -10.800985 -10.800985 13.66333 -2.1110082 -0.95678587 44.057784 -10.800985 0 836400 -10.801812 -10.801812 -0.011525113 0.47598041 0.46903978 -0.97959553 -10.801812 0 836500 -10.801825 -10.801825 0.24998738 0.42839129 0.35916754 -0.037596678 -10.801825 0 836600 -10.801832 -10.801832 -0.99552835 -0.7197765 -0.81631244 -1.4504961 -10.801832 0 836700 -10.801843 -10.801843 0.0036595465 0.027721946 -0.0014715616 -0.015271745 -10.801843 0 836800 -10.801844 -10.801844 -0.051152041 -0.012873963 -0.017352647 -0.12322951 -10.801844 0 836900 -10.801844 -10.801844 0.03109173 0.072353879 -0.020745595 0.041666904 -10.801844 0 837000 -10.801844 -10.801844 -0.019384229 -0.045582354 -0.02523567 0.012665337 -10.801844 0 837100 -10.801844 -10.801844 0.0001618272 -0.00074335954 0.0016430835 -0.00041424233 -10.801844 0 837193 -10.801844 -10.801844 -0.0003858722 -0.00035990341 -0.00020517828 -0.00059253491 -10.801844 0 Loop time of 5.25402 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8009853422 -10.8018440628 -10.8018440628 Force two-norm initial, final = 0.118592 2.32353e-06 Force max component initial, final = 0.115929 1.55908e-06 Final line search alpha, max atom move = 1 1.55908e-06 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3641 | 4.3641 | 4.3641 | 0.0 | 83.06 Neigh | 0.094203 | 0.094203 | 0.094203 | 0.0 | 1.79 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 2.93 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.73 Other | | 0.6031 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837193 -10.801848 -10.801848 -0.0057994529 -0.001456435 0.0037871124 -0.019729036 -10.801848 0 837200 -10.801848 -10.801848 1.8532933e-05 0.00055582869 -0.00047629731 -2.3932576e-05 -10.801848 0 837300 -10.801848 -10.801848 -0.00052586156 -0.00083078945 -0.00012171687 -0.00062507834 -10.801848 0 837400 -10.801848 -10.801848 -0.00028568104 4.3811426e-06 -0.00056414392 -0.00029728035 -10.801848 0 837500 -10.801848 -10.801848 -2.7326543e-05 1.583088e-05 3.8261189e-05 -0.0001360717 -10.801848 0 837546 -10.801848 -10.801848 2.2010341e-06 1.4385901e-05 -1.0352564e-05 2.5697644e-06 -10.801848 0 Loop time of 2.09512 on 1 procs for 353 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8018477941 -10.8018477942 -10.8018477942 Force two-norm initial, final = 5.41009e-05 1.04722e-07 Force max component initial, final = 5.1943e-05 3.78754e-08 Final line search alpha, max atom move = 0.5 1.89377e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8317 | 1.8317 | 1.8317 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053235 | 0.053235 | 0.053235 | 0.0 | 2.54 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.2094 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837546 -10.794253 -10.794253 11.935626 -2.765239 -0.57578635 39.147904 -10.794253 0 837600 -10.794907 -10.794907 1.5396567 2.6261369 1.494211 0.49862222 -10.794907 0 837700 -10.794931 -10.794931 0.15350638 0.27406778 0.16604442 0.020406945 -10.794931 0 837800 -10.794932 -10.794932 0.0022487892 -0.0011336913 0.0065244818 0.0013555772 -10.794932 0 837900 -10.794932 -10.794932 -6.3167849e-05 -5.6481463e-05 -7.9045917e-05 -5.3976168e-05 -10.794932 0 838000 -10.794932 -10.794932 -9.3577619e-05 -0.00011455697 -0.00010188703 -6.428886e-05 -10.794932 0 838100 -10.794932 -10.794932 -0.00031838494 0.00013772172 0.00011503409 -0.0012079106 -10.794932 0 838106 -10.794932 -10.794932 -4.6420333e-05 -3.2484358e-05 4.1413215e-05 -0.00014818985 -10.794932 0 Loop time of 3.44026 on 1 procs for 560 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 = -10.7942534868 -10.7949315728 -10.7949315728 Force two-norm initial, final = 0.105488 5.83654e-07 Force max component initial, final = 0.103069 3.9015e-07 Final line search alpha, max atom move = 1 3.9015e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8036 | 2.8036 | 2.8036 | 0.0 | 81.49 Neigh | 0.096815 | 0.096815 | 0.096815 | 0.0 | 2.81 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 4.52 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.03 Other | | 0.383 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838106 -10.788571 -10.788571 9.7890202 -3.4674877 -0.28776463 33.122313 -10.788571 0 838200 -10.789063 -10.789063 0.71851006 0.40012737 0.64800741 1.1073954 -10.789063 0 838300 -10.789066 -10.789066 -0.022543464 -0.011385561 -0.010881643 -0.045363188 -10.789066 0 838400 -10.789066 -10.789066 -0.02020316 0.019084424 -0.0052537216 -0.074440183 -10.789066 0 838500 -10.789066 -10.789066 -4.3531827e-05 -6.4993007e-05 2.4815421e-05 -9.0417897e-05 -10.789066 0 838551 -10.789066 -10.789066 -3.751606e-05 -0.00013092382 -6.0594744e-05 7.8970389e-05 -10.789066 0 Loop time of 2.72554 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7885713015 -10.7890662294 -10.7890662294 Force two-norm initial, final = 0.0895392 4.9559e-07 Force max component initial, final = 0.0872511 3.45062e-07 Final line search alpha, max atom move = 0.5 1.72531e-07 Iterations, force evaluations = 445 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1975 | 2.1975 | 2.1975 | 0.0 | 80.63 Neigh | 0.054786 | 0.054786 | 0.054786 | 0.0 | 2.01 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 4.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.03 Other | | 0.3414 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 838551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838551 -10.783862 -10.783862 8.0556082 -3.2629362 0.062983874 27.366777 -10.783862 0 838600 -10.784187 -10.784187 -0.71361292 0.36055398 -0.80468316 -1.6967096 -10.784187 0 838700 -10.784207 -10.784207 -0.25153482 -0.57498757 -0.21747612 0.037859237 -10.784207 0 838800 -10.784208 -10.784208 -0.026874905 -0.040301101 0.022122129 -0.062445744 -10.784208 0 838900 -10.784208 -10.784208 -0.025258926 -0.0088362636 -0.07457032 0.0076298073 -10.784208 0 839000 -10.784208 -10.784208 0.00110067 0.010025635 -0.005047718 -0.001675907 -10.784208 0 839100 -10.784208 -10.784208 0.00014728527 -0.00066838817 0.0031697967 -0.0020595527 -10.784208 0 839200 -10.784208 -10.784208 0.00037654555 0.0019991565 0.00085932543 -0.0017288453 -10.784208 0 839300 -10.784208 -10.784208 -0.00019756616 -0.00018896412 7.1503822e-06 -0.00041088474 -10.784208 0 839369 -10.784208 -10.784208 0.00041354519 0.00041967181 0.00057114305 0.0002498207 -10.784208 0 Loop time of 4.88726 on 1 procs for 818 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 = -10.7838624358 -10.7842080682 -10.7842080682 Force two-norm initial, final = 0.0741223 2.34178e-06 Force max component initial, final = 0.0721225 1.50569e-06 Final line search alpha, max atom move = 1 1.50569e-06 Iterations, force evaluations = 818 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1609 | 4.1609 | 4.1609 | 0.0 | 85.14 Neigh | 0.023883 | 0.023883 | 0.023883 | 0.0 | 0.49 Comm | 0.21291 | 0.21291 | 0.21291 | 0.0 | 4.36 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.03 Other | | 0.4876 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839369 -10.780102 -10.780102 6.7644007 -2.3024603 0.42609371 22.169569 -10.780102 0 839400 -10.780312 -10.780312 -1.036292 -0.69241884 -0.30339832 -2.1130589 -10.780312 0 839500 -10.780327 -10.780327 0.078587213 0.67161922 -0.70194582 0.26608823 -10.780327 0 839600 -10.78033 -10.78033 0.012638401 0.093454661 -0.31351339 0.25797393 -10.78033 0 839700 -10.780332 -10.780332 -0.22171606 -0.30594401 -0.37281578 0.013611621 -10.780332 0 839800 -10.780333 -10.780333 -0.050483877 -0.066670009 -0.028085821 -0.056695801 -10.780333 0 839900 -10.780333 -10.780333 -0.0062974774 -0.010156158 -0.0041599875 -0.0045762866 -10.780333 0 840000 -10.780333 -10.780333 -0.00012181835 -0.00029846724 -9.9255008e-05 3.2267197e-05 -10.780333 0 840086 -10.780333 -10.780333 3.784402e-07 4.0569988e-07 -1.0492216e-08 7.4011294e-07 -10.780333 0 Loop time of 4.29843 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7801021971 -10.7803330927 -10.7803330927 Force two-norm initial, final = 0.0599622 6.84771e-08 Force max component initial, final = 0.0584484 1.94466e-08 Final line search alpha, max atom move = 0.5 9.7233e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6505 | 3.6505 | 3.6505 | 0.0 | 84.93 Neigh | 0.066668 | 0.066668 | 0.066668 | 0.0 | 1.55 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 2.41 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.03 Other | | 0.4762 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840086 -10.777279 -10.777279 5.4843235 -1.2160282 0.68068294 16.988316 -10.777279 0 840100 -10.777393 -10.777393 -5.4394335 -10.998102 -5.2189537 -0.10124501 -10.777393 0 840200 -10.777417 -10.777417 -0.12901395 -0.15891167 -0.021916909 -0.20621327 -10.777417 0 840300 -10.777417 -10.777417 -0.14870971 0.035080308 -0.20047463 -0.28073479 -10.777417 0 840400 -10.777418 -10.777418 -0.032653874 0.09228721 -0.20635461 0.016105781 -10.777418 0 840500 -10.777418 -10.777418 -0.016610473 -0.0053301649 -0.045236528 0.00073527391 -10.777418 0 840600 -10.777418 -10.777418 -0.0025387079 0.014261623 -0.022246109 0.00036836142 -10.777418 0 840700 -10.777418 -10.777418 0.0076843895 0.043822332 -0.023708623 0.0029394592 -10.777418 0 840800 -10.777418 -10.777418 -0.035757053 -0.034546739 -0.064897348 -0.0078270718 -10.777418 0 840900 -10.777418 -10.777418 5.0026619e-05 3.2937733e-05 0.00011155187 5.5902583e-06 -10.777418 0 840927 -10.777418 -10.777418 -3.1704793e-05 -4.8628195e-05 4.152698e-06 -5.0638881e-05 -10.777418 0 Loop time of 5.04775 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 = -10.777278694 -10.7774180228 -10.7774180228 Force two-norm initial, final = 0.0458619 2.68635e-07 Force max component initial, final = 0.0448033 1.33554e-07 Final line search alpha, max atom move = 1 1.33554e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3316 | 4.3316 | 4.3316 | 0.0 | 85.81 Neigh | 0.006464 | 0.006464 | 0.006464 | 0.0 | 0.13 Comm | 0.24634 | 0.24634 | 0.24634 | 0.0 | 4.88 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.03 Other | | 0.4614 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 840927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840927 -10.775356 -10.775356 4.0603472 -0.38818827 0.7497572 11.819473 -10.775356 0 841000 -10.775424 -10.775424 -0.074708845 -0.010611457 0.3022479 -0.51576298 -10.775424 0 841100 -10.775426 -10.775426 -0.16645429 -0.087809098 -0.18314727 -0.2284065 -10.775426 0 841200 -10.775426 -10.775426 0.0018024768 -0.010367874 0.0041819967 0.011593308 -10.775426 0 841300 -10.775426 -10.775426 0.014322444 0.010953972 0.017929567 0.014083792 -10.775426 0 841400 -10.775426 -10.775426 0.0020961982 0.0025275311 0.0031687729 0.00059229055 -10.775426 0 841500 -10.775426 -10.775426 -3.4605049e-05 -3.0442844e-05 3.0620421e-05 -0.00010399273 -10.775426 0 841600 -10.775426 -10.775426 -8.0616397e-06 -6.5326789e-06 -1.3385234e-05 -4.2670058e-06 -10.775426 0 841620 -10.775426 -10.775426 1.2304798e-06 5.4173852e-06 1.4867396e-06 -3.2126855e-06 -10.775426 0 Loop time of 4.1695 on 1 procs for 693 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 = -10.7753555631 -10.7754255688 -10.7754255688 Force two-norm initial, final = 0.0318987 2.21447e-08 Force max component initial, final = 0.0311801 1.42942e-08 Final line search alpha, max atom move = 1 1.42942e-08 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5819 | 3.5819 | 3.5819 | 0.0 | 85.91 Neigh | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.62 Comm | 0.15534 | 0.15534 | 0.15534 | 0.0 | 3.73 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.03 Other | | 0.4048 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 841620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841620 -10.77428 -10.77428 2.3919034 -0.12593653 0.57174238 6.7299042 -10.77428 0 841700 -10.774304 -10.774304 -0.044891527 -0.066164789 -0.065726306 -0.0027834852 -10.774304 0 841800 -10.774304 -10.774304 -0.015753982 -0.0029185825 -0.024374572 -0.019968792 -10.774304 0 841900 -10.774304 -10.774304 -0.0035125095 -0.0002904982 -0.0048341982 -0.005412832 -10.774304 0 842000 -10.774304 -10.774304 0.0039755222 -0.005600335 0.0028551087 0.014671793 -10.774304 0 842100 -10.774304 -10.774304 0.0020580842 0.007672929 -0.0019824009 0.00048372457 -10.774304 0 842200 -10.774304 -10.774304 0.00066772474 -0.0019698055 0.003566529 0.00040645075 -10.774304 0 842300 -10.774304 -10.774304 0.00036973704 0.00052606771 -0.00030435162 0.00088749504 -10.774304 0 842400 -10.774304 -10.774304 4.4413005e-05 0.00015201557 0.00027947118 -0.00029824773 -10.774304 0 842500 -10.774304 -10.774304 9.2556614e-07 -2.5207575e-06 3.0572956e-06 2.2401603e-06 -10.774304 0 842600 -10.774304 -10.774304 -4.0328472e-07 -5.246784e-07 -2.5583057e-07 -4.2934518e-07 -10.774304 0 842677 -10.774304 -10.774304 -1.0029046e-11 -3.1990397e-10 -8.2452603e-11 3.7226943e-10 -10.774304 0 Loop time of 6.29527 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7742800194 -10.774304025 -10.774304025 Force two-norm initial, final = 0.0182006 4.24207e-11 Force max component initial, final = 0.0177573 9.68645e-12 Final line search alpha, max atom move = 0.5 4.84322e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1956 | 5.1956 | 5.1956 | 0.0 | 82.53 Neigh | 0.045047 | 0.045047 | 0.045047 | 0.0 | 0.72 Comm | 0.27403 | 0.27403 | 0.27403 | 0.0 | 4.35 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.36 Other | | 0.7577 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 842677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842677 -10.774002 -10.774002 0.6339294 -0.1700851 0.28298899 1.7888843 -10.774002 0 842700 -10.774005 -10.774005 0.020507649 0.052271827 0.023735739 -0.01448462 -10.774005 0 842800 -10.774005 -10.774005 0.0054875829 0.0096658568 -0.013930701 0.020727593 -10.774005 0 842894 -10.774005 -10.774005 7.675495e-05 0.00056980286 -0.00013954469 -0.00019999332 -10.774005 0 Loop time of 1.29941 on 1 procs for 217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7740024508 -10.7740050323 -10.7740050323 Force two-norm initial, final = 0.00494848 2.69795e-06 Force max component initial, final = 0.00472068 1.5037e-06 Final line search alpha, max atom move = 1 1.5037e-06 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08516 | 0.08516 | 0.08516 | 0.0 | 6.55 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.03 Other | | 0.08464 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842894 -10.77451 -10.77451 -1.0437179 -0.20721397 0.030776473 -2.9547162 -10.77451 0 842900 -10.774514 -10.774514 -0.17272498 -0.12777873 -0.1701373 -0.22025891 -10.774514 0 843000 -10.774516 -10.774516 -0.0073781582 -0.001652688 -0.012446281 -0.008035506 -10.774516 0 843100 -10.774516 -10.774516 -0.012902083 -0.0051254299 -0.021051001 -0.012529819 -10.774516 0 843199 -10.774516 -10.774516 -0.00032392532 -0.00022240918 -0.0004122072 -0.00033715956 -10.774516 0 Loop time of 1.82159 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7745104334 -10.7745160042 -10.7745160042 Force two-norm initial, final = 0.00801083 2.17047e-06 Force max component initial, final = 0.00779744 1.08775e-06 Final line search alpha, max atom move = 1 1.08775e-06 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 73.55 Neigh | 0.021478 | 0.021478 | 0.021478 | 0.0 | 1.18 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 7.98 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.03 Other | | 0.3143 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843199 -10.775821 -10.775821 -2.6549513 -0.17020595 -0.27676604 -7.5178818 -10.775821 0 843200 -10.775822 -10.775822 0.99179935 1.5870684 1.5337255 -0.1453959 -10.775822 0 843300 -10.775853 -10.775853 0.008418551 0.051664503 0.0021408651 -0.028549715 -10.775853 0 843400 -10.775853 -10.775853 -0.0041782908 -0.0037142966 -0.0081916161 -0.00062895955 -10.775853 0 843500 -10.775853 -10.775853 -0.00024524954 -0.004285864 0.00079634149 0.0027537739 -10.775853 0 843600 -10.775853 -10.775853 4.0970893e-05 1.2545564e-05 0.00011825825 -7.8911352e-06 -10.775853 0 843673 -10.775853 -10.775853 2.3978451e-06 -1.0851254e-05 -2.669218e-06 2.0714007e-05 -10.775853 0 Loop time of 2.82771 on 1 procs for 474 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 = -10.7758210432 -10.77585278 -10.77585278 Force two-norm initial, final = 0.0202871 7.31843e-08 Force max component initial, final = 0.0198385 5.46595e-08 Final line search alpha, max atom move = 1 5.46595e-08 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4711 | 2.4711 | 2.4711 | 0.0 | 87.39 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.65 Comm | 0.16767 | 0.16767 | 0.16767 | 0.0 | 5.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.03 Other | | 0.1693 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 843673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843673 -10.777985 -10.777985 -3.9824865 0.33116283 -0.42907047 -11.849552 -10.777985 0 843700 -10.778053 -10.778053 -0.67283082 0.54544625 -1.3327652 -1.2311735 -10.778053 0 843800 -10.778063 -10.778063 0.15618689 0.23146545 0.2448639 -0.0077686842 -10.778063 0 843900 -10.778063 -10.778063 -0.008790867 0.026874524 -0.0015533481 -0.051693777 -10.778063 0 844000 -10.778063 -10.778063 -0.030153383 -0.012101959 -0.018390557 -0.059967633 -10.778063 0 844100 -10.778063 -10.778063 -0.018243668 -0.0084640383 -0.022907997 -0.02335897 -10.778063 0 844200 -10.778063 -10.778063 0.00072628368 0.00022390221 0.0047694054 -0.0028144566 -10.778063 0 844300 -10.778063 -10.778063 0.0013719521 0.00093560094 0.00075510496 0.0024251503 -10.778063 0 844400 -10.778063 -10.778063 -1.4247135e-05 -4.4679494e-05 -8.0555297e-05 8.2493384e-05 -10.778063 0 844500 -10.778063 -10.778063 -3.8945476e-06 2.8418169e-05 -7.2097171e-06 -3.2892095e-05 -10.778063 0 844600 -10.778063 -10.778063 -6.7947221e-07 -3.5587444e-06 2.0973683e-06 -5.7704055e-07 -10.778063 0 844700 -10.778063 -10.778063 -1.3795133e-07 -1.3293767e-07 -2.4739144e-07 -3.3524884e-08 -10.778063 0 844728 -10.778063 -10.778063 4.219417e-09 6.9819744e-09 8.9143457e-09 -3.2380692e-09 -10.778063 0 Loop time of 6.34169 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7779847889 -10.7780634594 -10.7780634594 Force two-norm initial, final = 0.0319698 8.27315e-11 Force max component initial, final = 0.0312646 2.35158e-11 Final line search alpha, max atom move = 0.5 1.17579e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2553 | 5.2553 | 5.2553 | 0.0 | 82.87 Neigh | 0.047223 | 0.047223 | 0.047223 | 0.0 | 0.74 Comm | 0.36828 | 0.36828 | 0.36828 | 0.0 | 5.81 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.29 Other | | 0.6522 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 844728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844728 -10.781048 -10.781048 -5.0080083 1.3301702 -0.36022051 -15.993975 -10.781048 0 844800 -10.78119 -10.78119 -0.16691601 -0.4948853 -0.36419263 0.35832988 -10.78119 0 844900 -10.781192 -10.781192 0.012307686 0.015453124 0.010644036 0.010825897 -10.781192 0 845000 -10.781192 -10.781192 0.0046985657 0.0090733963 0.0069045338 -0.001882233 -10.781192 0 845100 -10.781192 -10.781192 7.4444497e-05 8.8788739e-05 1.8339071e-05 0.00011620568 -10.781192 0 845191 -10.781192 -10.781192 1.0901648e-05 -6.7905733e-05 4.7080501e-05 5.3530176e-05 -10.781192 0 Loop time of 2.82951 on 1 procs for 463 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7810475209 -10.7811917928 -10.7811917928 Force two-norm initial, final = 0.0432543 2.61279e-07 Force max component initial, final = 0.0421904 1.79076e-07 Final line search alpha, max atom move = 1 1.79076e-07 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4321 | 2.4321 | 2.4321 | 0.0 | 85.95 Neigh | 0.051638 | 0.051638 | 0.051638 | 0.0 | 1.82 Comm | 0.074237 | 0.074237 | 0.074237 | 0.0 | 2.62 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.75 Other | | 0.2501 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 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 : 845191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845191 -10.785039 -10.785039 -5.9407221 2.4127302 -0.1330007 -20.101896 -10.785039 0 845200 -10.785206 -10.785206 -5.2512007 1.3191909 0.63432974 -17.707123 -10.785206 0 845300 -10.785267 -10.785267 -0.22149769 -0.3632696 -0.049760788 -0.25146267 -10.785267 0 845400 -10.785267 -10.785267 0.045730397 0.17400858 0.059534641 -0.096352028 -10.785267 0 845500 -10.785268 -10.785268 -0.16394083 -0.099008491 -0.26602845 -0.12678554 -10.785268 0 845600 -10.785269 -10.785269 -0.097983882 -0.062885736 -0.27558286 0.044516953 -10.785269 0 845700 -10.785269 -10.785269 0.0097013454 0.018693593 0.037925702 -0.027515259 -10.785269 0 845800 -10.785269 -10.785269 0.015991639 -0.00337542 0.010718903 0.040631435 -10.785269 0 845900 -10.785269 -10.785269 0.00093892565 0.0036170682 0.011457164 -0.012257455 -10.785269 0 846000 -10.785269 -10.785269 2.1118873e-05 3.0061056e-06 -1.5785907e-06 6.1929104e-05 -10.785269 0 846100 -10.785269 -10.785269 -2.0080997e-06 -1.6369436e-06 -7.741036e-07 -3.613252e-06 -10.785269 0 846117 -10.785269 -10.785269 4.0073967e-08 -5.0152148e-07 -1.1164674e-07 7.3339013e-07 -10.785269 0 Loop time of 5.61516 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7850393466 -10.7852687864 -10.7852687864 Force two-norm initial, final = 0.0545315 2.41128e-09 Force max component initial, final = 0.053012 1.93406e-09 Final line search alpha, max atom move = 1 1.93406e-09 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7726 | 4.7726 | 4.7726 | 0.0 | 84.99 Neigh | 0.030112 | 0.030112 | 0.030112 | 0.0 | 0.54 Comm | 0.18022 | 0.18022 | 0.18022 | 0.0 | 3.21 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.03 Other | | 0.6302 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846117 -10.789981 -10.789981 -6.9909967 3.1605721 0.18212192 -24.315684 -10.789981 0 846200 -10.790302 -10.790302 0.21920286 0.2653708 0.62092457 -0.22868678 -10.790302 0 846300 -10.790312 -10.790312 -0.13914928 -0.85746158 0.017093349 0.42292039 -10.790312 0 846400 -10.790314 -10.790314 0.25824404 0.20414834 0.3109884 0.25959539 -10.790314 0 846500 -10.790318 -10.790318 0.11930647 0.53601292 -0.0041866116 -0.1739069 -10.790318 0 846600 -10.790318 -10.790318 0.00032521373 -0.042448578 -0.0008676463 0.044291865 -10.790318 0 846700 -10.790318 -10.790318 0.0097621922 0.013272967 0.011689703 0.0043239065 -10.790318 0 846800 -10.790318 -10.790318 0.0029399866 -0.001637719 0.0054839072 0.0049737716 -10.790318 0 846869 -10.790318 -10.790318 9.7247339e-07 -1.3852889e-05 -1.0197986e-05 2.6968296e-05 -10.790318 0 Loop time of 4.67988 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7899805845 -10.7903179951 -10.7903179951 Force two-norm initial, final = 0.0660135 4.78234e-07 Force max component initial, final = 0.064103 1.23325e-07 Final line search alpha, max atom move = 0.5 6.16626e-08 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9758 | 3.9758 | 3.9758 | 0.0 | 84.96 Neigh | 0.10737 | 0.10737 | 0.10737 | 0.0 | 2.29 Comm | 0.1877 | 0.1877 | 0.1877 | 0.0 | 4.01 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.03 Other | | 0.4072 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 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 : 846869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846869 -10.79589 -10.79589 -8.3156211 3.1977915 0.51218245 -28.656837 -10.79589 0 846900 -10.796328 -10.796328 -1.0901114 -0.30735775 -4.6620478 1.6990712 -10.796328 0 847000 -10.796358 -10.796358 -0.21530293 0.0010379966 -0.37936362 -0.26758316 -10.796358 0 847100 -10.79636 -10.79636 -0.032118632 -0.072832306 -0.0063506421 -0.017172948 -10.79636 0 847200 -10.796361 -10.796361 -0.025816465 -0.012592583 -0.053363859 -0.011492952 -10.796361 0 847300 -10.796361 -10.796361 -0.0029474903 -0.011656003 -0.007223684 0.010037216 -10.796361 0 847400 -10.796361 -10.796361 0.00041465188 0.00060098483 -0.00040953083 0.0010525016 -10.796361 0 847480 -10.796361 -10.796361 4.7148713e-05 0.00023807187 -0.00013539736 3.8771629e-05 -10.796361 0 Loop time of 3.77556 on 1 procs for 611 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 = -10.7958904475 -10.7963606385 -10.7963606385 Force two-norm initial, final = 0.0776084 7.35847e-07 Force max component initial, final = 0.0755178 6.27039e-07 Final line search alpha, max atom move = 1 6.27039e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2285 | 3.2285 | 3.2285 | 0.0 | 85.51 Neigh | 0.049061 | 0.049061 | 0.049061 | 0.0 | 1.30 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 2.66 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.57 Other | | 0.3759 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847480 -10.802787 -10.802787 -9.8887299 2.5799802 0.71212955 -32.958299 -10.802787 0 847500 -10.803341 -10.803341 0.27600455 4.7361842 7.0386209 -10.946791 -10.803341 0 847600 -10.803409 -10.803409 -0.18709673 -0.21126729 0.096125633 -0.44614852 -10.803409 0 847700 -10.80341 -10.80341 -0.043900199 0.15814769 -0.19848838 -0.091359909 -10.80341 0 847800 -10.803412 -10.803412 0.029088499 -0.19416194 0.14763234 0.1337951 -10.803412 0 847900 -10.803413 -10.803413 0.0053948904 0.022743342 -0.012080122 0.0055214509 -10.803413 0 848000 -10.803413 -10.803413 -0.00050847054 -0.0015792619 -0.002507171 0.0025610213 -10.803413 0 848100 -10.803413 -10.803413 3.7282634e-05 -0.0003050636 0.00021098505 0.00020592646 -10.803413 0 848113 -10.803413 -10.803413 -0.00036103929 -0.0005120895 -0.00055825759 -1.2770766e-05 -10.803413 0 Loop time of 3.89788 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8027874234 -10.8034130966 -10.8034130966 Force two-norm initial, final = 0.0889557 2.41803e-06 Force max component initial, final = 0.0868132 1.46978e-06 Final line search alpha, max atom move = 1 1.46978e-06 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2103 | 3.2103 | 3.2103 | 0.0 | 82.36 Neigh | 0.088844 | 0.088844 | 0.088844 | 0.0 | 2.28 Comm | 0.21497 | 0.21497 | 0.21497 | 0.0 | 5.51 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.03 Other | | 0.3823 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848113 -10.810696 -10.810696 -11.398081 1.8385715 0.865631 -36.898446 -10.810696 0 848200 -10.811475 -10.811475 -0.35901715 -1.2941047 1.1905726 -0.97351939 -10.811475 0 848300 -10.811483 -10.811483 0.011559031 -0.16462993 0.090209791 0.10909723 -10.811483 0 848400 -10.811483 -10.811483 0.0085310909 0.0073524577 0.0098656046 0.0083752104 -10.811483 0 848500 -10.811483 -10.811483 0.0040417615 0.0034304246 0.0096510132 -0.00095615327 -10.811483 0 848600 -10.811483 -10.811483 5.7292582e-05 0.0018049055 -0.00063058725 -0.0010024405 -10.811483 0 848700 -10.811483 -10.811483 -0.0006128949 -0.00046288791 -0.00079824122 -0.00057755557 -10.811483 0 848715 -10.811483 -10.811483 -0.00075321596 -0.00095357416 -0.00049709759 -0.00080897614 -10.811483 0 Loop time of 3.76035 on 1 procs for 602 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 = -10.8106964713 -10.8114832099 -10.8114832099 Force two-norm initial, final = 0.0993759 3.56039e-06 Force max component initial, final = 0.0971399 2.50864e-06 Final line search alpha, max atom move = 1 2.50864e-06 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0687 | 3.0687 | 3.0687 | 0.0 | 81.61 Neigh | 0.080692 | 0.080692 | 0.080692 | 0.0 | 2.15 Comm | 0.23484 | 0.23484 | 0.23484 | 0.0 | 6.25 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.46 Other | | 0.3584 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848715 -10.819549 -10.819549 -12.352351 1.1293278 1.4167804 -39.603162 -10.819549 0 848800 -10.820447 -10.820447 0.0056509887 0.10055417 0.031920652 -0.11552185 -10.820447 0 848900 -10.82046 -10.82046 0.012505442 -0.0012329911 0.016820782 0.021928534 -10.82046 0 849000 -10.82046 -10.82046 0.0023298932 -0.0013442611 -0.0031829636 0.011516904 -10.82046 0 849071 -10.82046 -10.82046 -9.7551824e-08 -1.3851574e-05 1.3096594e-05 4.6232491e-07 -10.82046 0 Loop time of 2.30176 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8195491883 -10.8204597099 -10.8204597099 Force two-norm initial, final = 0.106596 6.9287e-07 Force max component initial, final = 0.104198 1.63693e-07 Final line search alpha, max atom move = 0.5 8.18464e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8989 | 1.8989 | 1.8989 | 0.0 | 82.50 Neigh | 0.15268 | 0.15268 | 0.15268 | 0.0 | 6.63 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.92 Other | | 0.214 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 849071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849071 -10.829055 -10.829055 -12.686974 0.048940351 2.3630219 -40.472884 -10.829055 0 849100 -10.829905 -10.829905 1.7015325 -1.1965752 7.3661026 -1.06493 -10.829905 0 849200 -10.829997 -10.829997 -0.3429149 0.42778129 -1.1001842 -0.35634178 -10.829997 0 849300 -10.830003 -10.830003 -0.33478033 -0.07047559 -0.73417977 -0.19968564 -10.830003 0 849400 -10.830007 -10.830007 0.34094802 0.13057865 0.2295664 0.66269903 -10.830007 0 849500 -10.830014 -10.830014 -0.030383433 0.10679794 -0.13305368 -0.064894559 -10.830014 0 849600 -10.830014 -10.830014 0.015382973 0.022305799 0.0067674037 0.017075716 -10.830014 0 849700 -10.830014 -10.830014 -0.0092729254 -0.0061745745 -0.015858347 -0.0057858543 -10.830014 0 849800 -10.830014 -10.830014 0.00032820432 -0.00056796964 -0.0064067276 0.0079593102 -10.830014 0 849900 -10.830014 -10.830014 0.001831999 0.0018027724 0.0037447272 -5.1502501e-05 -10.830014 0 849993 -10.830014 -10.830014 -0.00073242673 -0.0010260285 -0.00013671513 -0.0010345366 -10.830014 0 Loop time of 5.73149 on 1 procs for 922 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 = -10.829054904 -10.8300137545 -10.8300137545 Force two-norm initial, final = 0.109026 3.87527e-06 Force max component initial, final = 0.106421 2.72053e-06 Final line search alpha, max atom move = 1 2.72053e-06 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7454 | 4.7454 | 4.7454 | 0.0 | 82.80 Neigh | 0.19721 | 0.19721 | 0.19721 | 0.0 | 3.44 Comm | 0.14464 | 0.14464 | 0.14464 | 0.0 | 2.52 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.03 Other | | 0.6421 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849993 -10.838667 -10.838667 -12.284467 -1.578441 3.6909518 -38.965913 -10.838667 0 850000 -10.839269 -10.839269 0.45406021 -2.5444879 -0.53510619 4.4417748 -10.839269 0 850100 -10.839548 -10.839548 -0.8466199 -0.55257602 -0.29676202 -1.6905216 -10.839548 0 850200 -10.83956 -10.83956 -0.44387508 -0.41414585 -0.24729994 -0.67017944 -10.83956 0 850300 -10.839562 -10.839562 -0.26258445 -0.018085829 -0.43897333 -0.33069419 -10.839562 0 850400 -10.839565 -10.839565 -0.003186526 -0.018806557 -0.0041366559 0.013383635 -10.839565 0 850500 -10.839565 -10.839565 -0.011926917 -0.0062885792 -0.017135261 -0.012356912 -10.839565 0 850600 -10.839565 -10.839565 -0.00095891074 0.0023078701 -0.0054917297 0.00030712746 -10.839565 0 850676 -10.839565 -10.839565 -0.0010138329 0.00029816293 -0.0019811604 -0.0013585012 -10.839565 0 Loop time of 4.35912 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 = -10.8386673476 -10.8395648422 -10.8395648422 Force two-norm initial, final = 0.105369 6.39338e-06 Force max component initial, final = 0.102398 5.20341e-06 Final line search alpha, max atom move = 1 5.20341e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5747 | 3.5747 | 3.5747 | 0.0 | 82.00 Neigh | 0.16751 | 0.16751 | 0.16751 | 0.0 | 3.84 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 2.96 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.03 Other | | 0.4862 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850676 -10.847587 -10.847587 -11.012244 -3.7744715 5.3419698 -34.604231 -10.847587 0 850700 -10.848188 -10.848188 -4.3833662 -2.5633919 -10.740373 0.15366618 -10.848188 0 850800 -10.848297 -10.848297 0.05608449 -0.18644401 -0.099024958 0.45372244 -10.848297 0 850900 -10.8483 -10.8483 -0.032912205 -0.18769408 -0.069100925 0.15805839 -10.8483 0 851000 -10.8483 -10.8483 0.084505483 0.077268483 0.067627292 0.10862067 -10.8483 0 851100 -10.848301 -10.848301 -0.0024535067 -0.020425118 0.025498685 -0.012434087 -10.848301 0 851172 -10.848301 -10.848301 -0.0013035003 -0.0013803035 -0.00053610076 -0.0019940967 -10.848301 0 Loop time of 3.15856 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8475865219 -10.8483012028 -10.8483012028 Force two-norm initial, final = 0.09473 6.9627e-06 Force max component initial, final = 0.0908874 5.23827e-06 Final line search alpha, max atom move = 1 5.23827e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6328 | 2.6328 | 2.6328 | 0.0 | 83.35 Neigh | 0.14488 | 0.14488 | 0.14488 | 0.0 | 4.59 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 4.38 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.2415 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 851172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851172 -10.854867 -10.854867 -8.8281223 -6.3746917 7.1702319 -27.279907 -10.854867 0 851200 -10.855281 -10.855281 -0.49769547 -0.27516955 -1.0832023 -0.13471461 -10.855281 0 851300 -10.855315 -10.855315 -0.047745884 -1.0384111 0.27682769 0.61834579 -10.855315 0 851400 -10.855316 -10.855316 0.0029173422 -0.014636252 0.014193419 0.0091948599 -10.855316 0 851500 -10.855316 -10.855316 -0.0056802868 0.0011480813 -0.0094322984 -0.0087566433 -10.855316 0 851600 -10.855316 -10.855316 0.010062165 0.01219479 0.012730413 0.0052612938 -10.855316 0 851700 -10.855316 -10.855316 -0.00026076544 -0.00031338816 -0.00021997255 -0.00024893559 -10.855316 0 851796 -10.855316 -10.855316 5.397354e-05 4.1909845e-05 6.1459151e-05 5.8551625e-05 -10.855316 0 Loop time of 3.79562 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 = -10.8548670101 -10.8553162558 -10.8553162558 Force two-norm initial, final = 0.0776922 2.71555e-07 Force max component initial, final = 0.0716187 1.6127e-07 Final line search alpha, max atom move = 1 1.6127e-07 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3976 | 3.3976 | 3.3976 | 0.0 | 89.51 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.66 Comm | 0.083816 | 0.083816 | 0.083816 | 0.0 | 2.21 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.57 Other | | 0.2674 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 851796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851796 -10.859679 -10.859679 -5.8111349 -8.8806494 9.0348592 -17.587614 -10.859679 0 851800 -10.85977 -10.85977 -6.279681 -3.4877678 11.89227 -27.243545 -10.85977 0 851900 -10.859872 -10.859872 -0.031270032 -0.17714169 -0.10224575 0.18557734 -10.859872 0 852000 -10.859872 -10.859872 -0.10272103 -0.10525216 -0.068489973 -0.13442097 -10.859872 0 852100 -10.859872 -10.859872 0.03994836 0.089543564 0.070002142 -0.039700626 -10.859872 0 852200 -10.859872 -10.859872 0.0013196447 -0.0025216113 -0.0026900005 0.009170546 -10.859872 0 852300 -10.859872 -10.859872 0.00020690548 0.00010877058 0.00011999697 0.00039194889 -10.859872 0 852400 -10.859872 -10.859872 4.924025e-06 3.5964574e-06 2.9992756e-06 8.1763419e-06 -10.859872 0 852500 -10.859872 -10.859872 -1.2209244e-08 -3.5116854e-06 2.9000665e-06 5.7499111e-07 -10.859872 0 852600 -10.859872 -10.859872 -9.028045e-08 -3.4637947e-07 -4.3563306e-07 5.1117118e-07 -10.859872 0 852700 -10.859872 -10.859872 3.2368388e-09 -6.3045258e-08 -5.5210565e-08 1.2796634e-07 -10.859872 0 852751 -10.859872 -10.859872 -1.8413696e-08 -1.9989543e-08 -1.9081294e-08 -1.6170251e-08 -10.859872 0 Loop time of 5.73117 on 1 procs for 955 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 = -10.8596789765 -10.8598724143 -10.8598724143 Force two-norm initial, final = 0.057928 8.68882e-11 Force max component initial, final = 0.0461583 5.24594e-11 Final line search alpha, max atom move = 1 5.24594e-11 Iterations, force evaluations = 955 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8183 | 4.8183 | 4.8183 | 0.0 | 84.07 Neigh | 0.049495 | 0.049495 | 0.049495 | 0.0 | 0.86 Comm | 0.22958 | 0.22958 | 0.22958 | 0.0 | 4.01 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 0.03 Other | | 0.6315 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 852751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852751 -10.861643 -10.861643 -2.3288934 -10.691107 10.676392 -6.9719646 -10.861643 0 852800 -10.861683 -10.861683 -0.014036999 -0.1885652 0.24539783 -0.098943627 -10.861683 0 852900 -10.861684 -10.861684 0.20975198 0.14540133 0.33053525 0.15331937 -10.861684 0 853000 -10.861684 -10.861684 -0.14986409 -0.1123882 -0.1248868 -0.21231727 -10.861684 0 853100 -10.861684 -10.861684 0.029678677 0.046581269 0.021134691 0.021320073 -10.861684 0 853200 -10.861684 -10.861684 -0.0049785134 -0.0022957233 -0.0082291031 -0.0044107137 -10.861684 0 853300 -10.861684 -10.861684 -0.00085587615 -0.0010914172 -0.0017096605 0.00023344925 -10.861684 0 853356 -10.861684 -10.861684 -3.6643667e-05 0.00028693663 -0.00027940471 -0.00011746293 -10.861684 0 Loop time of 3.64682 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 = -10.8616433891 -10.8616844046 -10.8616844046 Force two-norm initial, final = 0.0439154 1.09968e-06 Force max component initial, final = 0.028053 7.53035e-07 Final line search alpha, max atom move = 1 7.53035e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1876 | 3.1876 | 3.1876 | 0.0 | 87.41 Neigh | 0.024806 | 0.024806 | 0.024806 | 0.0 | 0.68 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 3.16 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.59 Other | | 0.2975 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853356 -10.861004 -10.861004 0.9120412 -11.531664 11.595694 2.6720939 -10.861004 0 853400 -10.861019 -10.861019 0.0040693426 0.017458435 0.010301279 -0.015551686 -10.861019 0 853500 -10.86102 -10.86102 -0.0064032382 5.2747827e-05 -0.006805454 -0.012457008 -10.86102 0 853600 -10.86102 -10.86102 -6.8269241e-05 0.0077162416 -0.0023534601 -0.0055675892 -10.86102 0 853700 -10.86102 -10.86102 1.8560823e-05 0.00012559595 3.983345e-05 -0.00010974692 -10.86102 0 853731 -10.86102 -10.86102 -2.8733904e-05 -2.0383046e-05 -5.7190706e-05 -8.627959e-06 -10.86102 0 Loop time of 2.24169 on 1 procs for 375 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8610037318 -10.8610196755 -10.8610196755 Force two-norm initial, final = 0.043535 4.22551e-07 Force max component initial, final = 0.0304243 1.50017e-07 Final line search alpha, max atom move = 0.5 7.50086e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.951 | 1.951 | 1.951 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 4.77 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.03 Other | | 0.1829 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853731 -10.858485 -10.858485 3.27378 -11.59731 11.568067 9.8505833 -10.858485 0 853800 -10.858548 -10.858548 -0.016405499 -0.048081691 -0.013619665 0.012484859 -10.858548 0 853900 -10.858549 -10.858549 9.4032803e-06 0.00020126516 -0.0010250545 0.00085199917 -10.858549 0 853971 -10.858549 -10.858549 0.00039879434 0.00051655927 8.9687994e-05 0.00059013576 -10.858549 0 Loop time of 1.45542 on 1 procs for 240 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 = -10.8584854119 -10.8585486587 -10.8585486587 Force two-norm initial, final = 0.050533 2.07571e-06 Force max component initial, final = 0.0304294 1.54833e-06 Final line search alpha, max atom move = 1 1.54833e-06 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 84.57 Neigh | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.15 Comm | 0.065643 | 0.065643 | 0.065643 | 0.0 | 4.51 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.03 Other | | 0.1562 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 853971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853971 -10.854998 -10.854998 4.2313357 -11.578231 10.635496 13.636743 -10.854998 0 854000 -10.855101 -10.855101 -0.0033919255 0.49106463 -0.61193981 0.11069941 -10.855101 0 854100 -10.855106 -10.855106 -0.079302139 -0.087789898 -0.14141412 -0.0087024002 -10.855106 0 854200 -10.855107 -10.855107 -0.052572834 -0.16683515 0.015000514 -0.0058838655 -10.855107 0 854300 -10.855107 -10.855107 -0.064954586 0.070523552 -0.067594153 -0.19779316 -10.855107 0 854400 -10.855108 -10.855108 0.0085681301 0.045688376 0.020887023 -0.040871009 -10.855108 0 854500 -10.855108 -10.855108 0.0011372368 -0.0027083677 0.0093216169 -0.0032015387 -10.855108 0 854600 -10.855108 -10.855108 0.00012483005 -0.00024200803 0.00079721093 -0.00018071274 -10.855108 0 854668 -10.855108 -10.855108 1.9944794e-05 6.339732e-05 8.5521886e-05 -8.9084824e-05 -10.855108 0 Loop time of 4.22292 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.85499753 -10.8551078647 -10.8551078647 Force two-norm initial, final = 0.0552741 4.89146e-07 Force max component initial, final = 0.0357843 2.33749e-07 Final line search alpha, max atom move = 1 2.33749e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5269 | 3.5269 | 3.5269 | 0.0 | 83.52 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.56 Comm | 0.22859 | 0.22859 | 0.22859 | 0.0 | 5.41 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.03 Other | | 0.4422 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 854668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854668 -10.851339 -10.851339 4.4483264 -10.358263 9.141845 14.561397 -10.851339 0 854700 -10.851452 -10.851452 1.267278 2.2941647 1.2909045 0.21676469 -10.851452 0 854800 -10.85146 -10.85146 0.20287089 0.15720535 0.70883532 -0.25742799 -10.85146 0 854900 -10.851462 -10.851462 0.18266207 0.047913495 0.39997947 0.10009326 -10.851462 0 855000 -10.851463 -10.851463 -0.00822137 -0.18808006 0.10447716 0.058938791 -10.851463 0 855100 -10.851463 -10.851463 0.035476866 -0.089594057 0.095429802 0.10059485 -10.851463 0 855200 -10.851463 -10.851463 0.008846778 0.0025549564 0.021895574 0.0020898041 -10.851463 0 855300 -10.851463 -10.851463 -0.02156084 -0.0074408714 -0.018060134 -0.039181514 -10.851463 0 855400 -10.851463 -10.851463 0.00051852792 -0.00056295174 0.00046492409 0.0016536114 -10.851463 0 855437 -10.851463 -10.851463 0.00079189457 0.001192068 0.00092500973 0.00025860598 -10.851463 0 Loop time of 4.64006 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8513393065 -10.851463033 -10.851463033 Force two-norm initial, final = 0.0534701 5.22973e-06 Force max component initial, final = 0.038216 3.12972e-06 Final line search alpha, max atom move = 1 3.12972e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0682 | 4.0682 | 4.0682 | 0.0 | 87.67 Neigh | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 0.07 Comm | 0.1578 | 0.1578 | 0.1578 | 0.0 | 3.40 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.03 Other | | 0.4091 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 855437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855437 -10.84807 -10.84807 4.2712283 -8.0672543 7.3667261 13.514213 -10.84807 0 855500 -10.848175 -10.848175 0.0046881941 0.088289654 -0.043826224 -0.030398849 -10.848175 0 855600 -10.848176 -10.848176 -0.019676014 0.028227842 0.0050401466 -0.092296031 -10.848176 0 855700 -10.848176 -10.848176 -0.0054983493 0.0022241761 -0.014532274 -0.0041869505 -10.848176 0 855800 -10.848176 -10.848176 -0.025344812 -0.026886986 -0.0040732066 -0.045074244 -10.848176 0 855900 -10.848176 -10.848176 0.0029417488 0.0061713561 0.0028992166 -0.00024532638 -10.848176 0 856000 -10.848176 -10.848176 9.5921476e-05 -0.00053309666 -0.00041633034 0.0012371914 -10.848176 0 856100 -10.848176 -10.848176 -1.1280963e-05 -1.2969615e-05 -4.4591706e-06 -1.6414105e-05 -10.848176 0 856142 -10.848176 -10.848176 -1.083136e-07 2.9987266e-06 -7.1530838e-07 -2.608359e-06 -10.848176 0 Loop time of 4.26326 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8480701576 -10.8481757299 -10.8481757299 Force two-norm initial, final = 0.0463995 1.21922e-08 Force max component initial, final = 0.0354731 7.87372e-09 Final line search alpha, max atom move = 0.5 3.93686e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6742 | 3.6742 | 3.6742 | 0.0 | 86.18 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 0.58 Comm | 0.18455 | 0.18455 | 0.18455 | 0.0 | 4.33 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.03 Other | | 0.378 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856142 -10.845529 -10.845529 3.7531709 -5.325213 5.4770821 11.107643 -10.845529 0 856200 -10.845596 -10.845596 0.1474538 -0.44871438 1.3721941 -0.48111835 -10.845596 0 856300 -10.845599 -10.845599 -0.092505223 -0.023096382 0.0076605383 -0.26207983 -10.845599 0 856400 -10.8456 -10.8456 0.0022005321 -0.0021065194 0.050372727 -0.041664611 -10.8456 0 856500 -10.8456 -10.8456 -0.0031186381 0.0085767007 -0.014610503 -0.003322112 -10.8456 0 856600 -10.8456 -10.8456 0.036109607 0.033577908 0.034986375 0.039764538 -10.8456 0 856700 -10.8456 -10.8456 -0.00031942804 -0.0018059663 -0.0011038424 0.0019515245 -10.8456 0 856800 -10.8456 -10.8456 -0.00089524417 -0.00061977547 -0.0007920913 -0.0012738657 -10.8456 0 856837 -10.8456 -10.8456 -5.5007493e-05 2.5472733e-06 -2.6347669e-05 -0.00014122208 -10.8456 0 Loop time of 4.22306 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8455291027 -10.8455999392 -10.8455999392 Force two-norm initial, final = 0.0360682 3.81299e-07 Force max component initial, final = 0.0291606 3.70732e-07 Final line search alpha, max atom move = 1 3.70732e-07 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6312 | 3.6312 | 3.6312 | 0.0 | 85.98 Neigh | 0.0043979 | 0.0043979 | 0.0043979 | 0.0 | 0.10 Comm | 0.14323 | 0.14323 | 0.14323 | 0.0 | 3.39 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.03 Other | | 0.4426 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856837 -10.843893 -10.843893 2.8425347 -2.7261983 3.560725 7.6930775 -10.843893 0 856900 -10.843925 -10.843925 -0.33026498 -0.072638589 -0.57055302 -0.34760335 -10.843925 0 857000 -10.843927 -10.843927 0.077837133 0.0040344419 0.20513272 0.024344241 -10.843927 0 857100 -10.843927 -10.843927 -0.00051551404 -0.080803867 0.03436566 0.044891665 -10.843927 0 857200 -10.843927 -10.843927 -0.003000628 -0.0033215754 -0.0027231527 -0.0029571558 -10.843927 0 857300 -10.843927 -10.843927 0.0068793576 0.0073575904 0.0028793106 0.010401172 -10.843927 0 857400 -10.843927 -10.843927 -5.0980362e-06 -8.4541016e-06 -3.3411874e-06 -3.4988194e-06 -10.843927 0 857500 -10.843927 -10.843927 1.4483939e-07 1.4401578e-07 2.0147491e-07 8.9027467e-08 -10.843927 0 857592 -10.843927 -10.843927 1.3479135e-08 2.9498668e-08 -1.5969979e-09 1.2535735e-08 -10.843927 0 Loop time of 4.54989 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438926936 -10.8439270897 -10.8439270897 Force two-norm initial, final = 0.0238761 8.89782e-11 Force max component initial, final = 0.0201992 7.7464e-11 Final line search alpha, max atom move = 1 7.7464e-11 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9897 | 3.9897 | 3.9897 | 0.0 | 87.69 Neigh | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.50 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 2.38 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.03 Other | | 0.4277 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 857592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857592 -10.843229 -10.843229 1.4697496 -0.77434937 1.6461323 3.5374659 -10.843229 0 857600 -10.843235 -10.843235 0.13915854 0.17076705 -0.019387511 0.26609608 -10.843235 0 857700 -10.843237 -10.843237 0.065549517 0.17133176 -0.020204615 0.045521408 -10.843237 0 857800 -10.843237 -10.843237 -0.033205748 -0.0065891522 -0.05022239 -0.042805701 -10.843237 0 857900 -10.843237 -10.843237 0.037304829 0.047935155 0.033662989 0.030316343 -10.843237 0 858000 -10.843237 -10.843237 -0.00015109609 0.0018749975 -0.00086769559 -0.0014605902 -10.843237 0 858100 -10.843237 -10.843237 0.00024523362 -0.0006272372 -0.0006262677 0.0019892058 -10.843237 0 858200 -10.843237 -10.843237 -0.00037568998 -0.00060098295 0.0024258821 -0.0029519691 -10.843237 0 858300 -10.843237 -10.843237 0.00038164056 0.0010074855 0.00066773803 -0.00053030186 -10.843237 0 858330 -10.843237 -10.843237 9.4842382e-05 0.00021285387 0.00027523368 -0.0002035604 -10.843237 0 Loop time of 4.42273 on 1 procs for 738 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 = -10.8432289562 -10.8432373556 -10.8432373556 Force two-norm initial, final = 0.0107198 1.19216e-06 Force max component initial, final = 0.00928903 7.22768e-07 Final line search alpha, max atom move = 1 7.22768e-07 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7954 | 3.7954 | 3.7954 | 0.0 | 85.82 Neigh | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.51 Comm | 0.17701 | 0.17701 | 0.17701 | 0.0 | 4.00 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.03 Other | | 0.4261 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 858330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858330 -10.843542 -10.843542 -0.36805724 0.1128624 -0.30192899 -0.91510512 -10.843542 0 858400 -10.843543 -10.843543 -0.019240969 -0.0039122142 -0.057019044 0.0032083508 -10.843543 0 858500 -10.843543 -10.843543 -0.044427541 -0.094267509 0.0061995953 -0.04521471 -10.843543 0 858600 -10.843543 -10.843543 -0.0064815555 0.00067318624 -0.012507965 -0.0076098879 -10.843543 0 858700 -10.843543 -10.843543 0.0025657509 0.0015127954 0.0033480848 0.0028363727 -10.843543 0 858800 -10.843543 -10.843543 -0.00027435177 -0.0008040993 7.1942688e-05 -9.0898708e-05 -10.843543 0 858900 -10.843543 -10.843543 9.8026031e-05 0.00060871008 0.00061743127 -0.00093206325 -10.843543 0 859000 -10.843543 -10.843543 3.6119186e-06 0.00037615374 -0.00067216101 0.00030684303 -10.843543 0 859046 -10.843543 -10.843543 -3.8221848e-06 -9.2098699e-07 3.746618e-06 -1.4292185e-05 -10.843543 0 Loop time of 4.26219 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8435415953 -10.8435427458 -10.8435427458 Force two-norm initial, final = 0.00269129 3.27913e-07 Force max component initial, final = 0.0024031 7.27116e-08 Final line search alpha, max atom move = 0.5 3.63558e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6078 | 3.6078 | 3.6078 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28629 | 0.28629 | 0.28629 | 0.0 | 6.72 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.03 Other | | 0.3664 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859046 -10.844797 -10.844797 -1.94007 1.3464588 -2.1888668 -4.9778019 -10.844797 0 859100 -10.84481 -10.84481 -0.56505315 -0.36671605 -0.96187296 -0.36657044 -10.84481 0 859200 -10.844811 -10.844811 -0.011366274 -0.0046532875 -0.046398635 0.0169531 -10.844811 0 859300 -10.844811 -10.844811 0.0078186827 0.010700461 -0.0084489067 0.021204494 -10.844811 0 859400 -10.844811 -10.844811 0.00019314363 -0.00011557294 0.0004907946 0.00020420922 -10.844811 0 859500 -10.844811 -10.844811 0.0023518615 0.0040965254 0.012122992 -0.009163933 -10.844811 0 859585 -10.844811 -10.844811 -0.00019678909 -0.00015943091 -0.00023821051 -0.00019272585 -10.844811 0 Loop time of 3.23421 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 = -10.8447967185 -10.8448111312 -10.8448111312 Force two-norm initial, final = 0.0150274 1.04876e-06 Force max component initial, final = 0.0130717 6.25508e-07 Final line search alpha, max atom move = 1 6.25508e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9005 | 2.9005 | 2.9005 | 0.0 | 89.68 Neigh | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.07 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.60 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.03 Other | | 0.3112 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 859585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859585 -10.846926 -10.846926 -2.9843608 3.4778669 -3.9753027 -8.4556468 -10.846926 0 859600 -10.846962 -10.846962 0.14447368 0.24383347 0.1775277 0.012059858 -10.846962 0 859700 -10.846969 -10.846969 0.027033167 0.01045743 0.034208522 0.036433549 -10.846969 0 859800 -10.846969 -10.846969 -0.00030759791 -0.0003817511 0.00075881614 -0.0012998588 -10.846969 0 859900 -10.846969 -10.846969 -0.00020921163 -0.00030661981 -0.0001639338 -0.00015708127 -10.846969 0 859907 -10.846969 -10.846969 -3.4231675e-05 -5.2250759e-05 -3.9399397e-05 -1.1044869e-05 -10.846969 0 Loop time of 1.92931 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8469263561 -10.8469687278 -10.8469687278 Force two-norm initial, final = 0.0267027 2.07739e-07 Force max component initial, final = 0.022203 1.37178e-07 Final line search alpha, max atom move = 1 1.37178e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 81.97 Neigh | 0.003186 | 0.003186 | 0.003186 | 0.0 | 0.17 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 5.67 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.021039 | 0.021039 | 0.021039 | 0.0 | 1.09 Other | | 0.2141 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 859907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859907 -10.849808 -10.849808 -3.7516612 5.8245989 -5.7105073 -11.369075 -10.849808 0 860000 -10.849884 -10.849884 0.030054376 0.075296491 -0.031487351 0.046353989 -10.849884 0 860100 -10.849885 -10.849885 0.017317304 0.022705522 0.0010150196 0.028231369 -10.849885 0 860200 -10.849885 -10.849885 0.03147583 0.048308895 0.029591297 0.016527299 -10.849885 0 860300 -10.849885 -10.849885 -0.0015938847 0.00087173896 -0.0023052877 -0.0033481054 -10.849885 0 860400 -10.849885 -10.849885 0.00011293875 0.00016940074 0.00011618324 5.3232273e-05 -10.849885 0 860500 -10.849885 -10.849885 5.1811547e-07 -2.5934488e-06 -1.1813425e-05 1.5961221e-05 -10.849885 0 860563 -10.849885 -10.849885 2.2069343e-07 1.3428527e-07 -4.8572481e-08 5.7636752e-07 -10.849885 0 Loop time of 3.94037 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8498076777 -10.8498853571 -10.8498853571 Force two-norm initial, final = 0.0374131 2.14203e-09 Force max component initial, final = 0.02985 1.51335e-09 Final line search alpha, max atom move = 1 1.51335e-09 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5017 | 3.5017 | 3.5017 | 0.0 | 88.87 Neigh | 0.045051 | 0.045051 | 0.045051 | 0.0 | 1.14 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 2.56 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.55 Other | | 0.2709 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 860563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860563 -10.85323 -10.85323 -4.2870844 8.0322865 -7.3955911 -13.497948 -10.85323 0 860600 -10.853334 -10.853334 0.11942622 0.52413872 0.33369709 -0.49955715 -10.853334 0 860700 -10.853339 -10.853339 -0.047883099 -0.027577175 -0.0070632764 -0.10900885 -10.853339 0 860800 -10.853339 -10.853339 -0.025186378 -0.080439651 -0.038441222 0.043321738 -10.853339 0 860900 -10.853339 -10.853339 0.029575026 0.0028418756 0.025943518 0.059939686 -10.853339 0 861000 -10.853339 -10.853339 -0.010234089 -0.0060138115 -0.016629802 -0.0080586539 -10.853339 0 861100 -10.853339 -10.853339 0.002432082 -0.010161124 0.015882759 0.0015746112 -10.853339 0 861200 -10.853339 -10.853339 0.0010558634 0.0028423783 0.00038482003 -5.9608148e-05 -10.853339 0 861300 -10.853339 -10.853339 -0.00022792621 -0.00066811344 -0.00011580202 0.00010013685 -10.853339 0 861400 -10.853339 -10.853339 0.00010135223 0.00028695196 0.00019153 -0.00017442527 -10.853339 0 861500 -10.853339 -10.853339 -2.7657939e-05 -4.7316181e-05 -7.9491281e-05 4.3833644e-05 -10.853339 0 861600 -10.853339 -10.853339 6.9434774e-06 -2.417186e-06 4.2794336e-05 -1.9546718e-05 -10.853339 0 861620 -10.853339 -10.853339 -1.195687e-08 1.2702575e-07 -1.7896268e-07 1.6066321e-08 -10.853339 0 Loop time of 6.32271 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8532296774 -10.8533394746 -10.8533394746 Force two-norm initial, final = 0.046326 2.49235e-08 Force max component initial, final = 0.0354346 5.57627e-09 Final line search alpha, max atom move = 0.5 2.78814e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.41 | 5.41 | 5.41 | 0.0 | 85.56 Neigh | 0.0041492 | 0.0041492 | 0.0041492 | 0.0 | 0.07 Comm | 0.17619 | 0.17619 | 0.17619 | 0.0 | 2.79 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.03 Other | | 0.7299 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 861620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861620 -10.856843 -10.856843 -4.4865723 9.7758337 -8.9748739 -14.260677 -10.856843 0 861700 -10.856964 -10.856964 0.12835182 0.18148468 0.24402163 -0.040450838 -10.856964 0 861800 -10.856965 -10.856965 0.060252906 0.07788236 -0.041500879 0.14437724 -10.856965 0 861900 -10.856965 -10.856965 0.045005793 0.055782659 0.11926372 -0.040029006 -10.856965 0 862000 -10.856965 -10.856965 -0.010225626 0.014199031 0.0045522903 -0.049428199 -10.856965 0 862100 -10.856965 -10.856965 -0.00065587342 -0.00034553648 -0.00029521571 -0.0013268681 -10.856965 0 862200 -10.856965 -10.856965 -0.00015759555 -7.6936131e-05 -4.7626312e-05 -0.0003482242 -10.856965 0 862300 -10.856965 -10.856965 -1.5898599e-05 9.3752993e-06 -8.7656011e-06 -4.8305494e-05 -10.856965 0 862326 -10.856965 -10.856965 -8.1920898e-09 -6.0935666e-07 7.0615464e-07 -1.2137425e-07 -10.856965 0 Loop time of 4.24489 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8568427057 -10.8569651653 -10.8569651653 Force two-norm initial, final = 0.0518567 3.14938e-08 Force max component initial, final = 0.0374311 5.94484e-09 Final line search alpha, max atom move = 0.5 2.97242e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3712 | 3.3712 | 3.3712 | 0.0 | 79.42 Neigh | 0.0042238 | 0.0042238 | 0.0042238 | 0.0 | 0.10 Comm | 0.19611 | 0.19611 | 0.19611 | 0.0 | 4.62 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.51 Other | | 0.6513 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 862326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862326 -10.860087 -10.860087 -4.1082158 10.689848 -10.313541 -12.700954 -10.860087 0 862400 -10.860182 -10.860182 -0.3818915 -0.86773939 0.20038732 -0.47832243 -10.860182 0 862500 -10.860185 -10.860185 -0.37108126 -0.47025992 -0.64563101 0.0026471492 -10.860185 0 862600 -10.860186 -10.860186 -0.18862125 -0.018979612 -0.22736004 -0.31952412 -10.860186 0 862700 -10.860187 -10.860187 0.048860912 -0.023798315 0.023188007 0.14719304 -10.860187 0 862800 -10.860187 -10.860187 -0.012450133 0.0071532675 -0.0065600759 -0.03794359 -10.860187 0 862900 -10.860187 -10.860187 0.015312091 0.0089440234 0.0045483178 0.032443933 -10.860187 0 863000 -10.860187 -10.860187 -0.012691567 -0.011759317 -0.0075579444 -0.01875744 -10.860187 0 863100 -10.860187 -10.860187 0.00021124944 5.5472795e-05 -6.7544158e-05 0.00064581968 -10.860187 0 863116 -10.860187 -10.860187 0.00016470177 0.00027294828 0.00035335919 -0.00013220215 -10.860187 0 Loop time of 4.76013 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8600872975 -10.8601869858 -10.8601869858 Force two-norm initial, final = 0.0518622 2.21583e-06 Force max component initial, final = 0.0333318 9.27393e-07 Final line search alpha, max atom move = 1 9.27393e-07 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0906 | 4.0906 | 4.0906 | 0.0 | 85.93 Neigh | 0.019477 | 0.019477 | 0.019477 | 0.0 | 0.41 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 4.19 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.43 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.03 Other | | 0.4283 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 863116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863116 -10.862174 -10.862174 -2.7533632 10.998022 -11.187958 -8.0701534 -10.862174 0 863200 -10.862219 -10.862219 -0.17492473 0.13750964 -0.42177205 -0.24051177 -10.862219 0 863300 -10.86222 -10.86222 -0.099126801 0.095500329 -0.2136841 -0.17919663 -10.86222 0 863400 -10.86222 -10.86222 -0.12316638 0.016056355 -0.16017329 -0.2253822 -10.86222 0 863500 -10.862221 -10.862221 -0.085215269 -0.048319836 -0.10249491 -0.10483106 -10.862221 0 863600 -10.862221 -10.862221 7.2459259e-05 0.0002309508 -9.1401365e-05 7.7828341e-05 -10.862221 0 863681 -10.862221 -10.862221 -3.3406807e-05 -4.9175083e-05 -8.3649568e-05 3.2604229e-05 -10.862221 0 Loop time of 3.37629 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 = -10.8621738368 -10.8622209686 -10.8622209686 Force two-norm initial, final = 0.0465647 2.74895e-07 Force max component initial, final = 0.029357 2.19529e-07 Final line search alpha, max atom move = 1 2.19529e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7483 | 2.7483 | 2.7483 | 0.0 | 81.40 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.58 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 4.71 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.01741 | 0.01741 | 0.01741 | 0.0 | 0.52 Other | | 0.432 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 863681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863681 -10.862241 -10.862241 -0.029470787 11.334145 -11.341305 -0.081252989 -10.862241 0 863700 -10.862253 -10.862253 0.11638835 0.026800187 0.1841173 0.13824756 -10.862253 0 863800 -10.862253 -10.862253 0.024890884 0.14938221 -0.050441422 -0.02426814 -10.862253 0 863900 -10.862254 -10.862254 -0.004645011 0.0028316235 -0.013949424 -0.0028172328 -10.862254 0 864000 -10.862254 -10.862254 -0.00045336977 0.00071902915 0.00049929539 -0.0025784338 -10.862254 0 864100 -10.862254 -10.862254 -7.3576854e-05 -1.5734608e-05 -0.0001611908 -4.3805148e-05 -10.862254 0 864181 -10.862254 -10.862254 -1.599655e-06 -1.0149999e-05 8.3930646e-06 -3.0420312e-06 -10.862254 0 Loop time of 2.97089 on 1 procs for 500 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8622410689 -10.8622536452 -10.8622536452 Force two-norm initial, final = 0.0421023 4.23663e-08 Force max component initial, final = 0.0297566 2.66234e-08 Final line search alpha, max atom move = 0.5 1.33117e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4253 | 2.4253 | 2.4253 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 4.03 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.03 Other | | 0.4248 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864181 -10.859623 -10.859623 3.6278627 10.836782 -10.669476 10.716282 -10.859623 0 864200 -10.859691 -10.859691 0.76542274 0.23260926 0.7423422 1.3213168 -10.859691 0 864300 -10.859697 -10.859697 -0.04438365 -0.015708493 -0.11388639 -0.0035560691 -10.859697 0 864400 -10.859698 -10.859698 -0.15737717 -0.077207015 -0.12754859 -0.2673759 -10.859698 0 864500 -10.859698 -10.859698 -0.09280909 -0.074790135 -0.075273516 -0.12836362 -10.859698 0 864600 -10.859698 -10.859698 -0.00066703152 0.0013340502 -0.0012495438 -0.002085601 -10.859698 0 864700 -10.859698 -10.859698 5.7730801e-06 -0.00011685491 -0.00033299872 0.00046717286 -10.859698 0 864779 -10.859698 -10.859698 8.5148846e-06 2.8992178e-05 1.1433647e-05 -1.4881171e-05 -10.859698 0 Loop time of 3.54752 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 = -10.8596226015 -10.8596979793 -10.8596979793 Force two-norm initial, final = 0.0492904 1.17708e-07 Force max component initial, final = 0.0284328 7.606e-08 Final line search alpha, max atom move = 1 7.606e-08 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0968 | 3.0968 | 3.0968 | 0.0 | 87.29 Neigh | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.06 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 3.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.03 Other | | 0.3204 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 864779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864779 -10.854157 -10.854157 7.5647919 9.2292234 -9.3357438 22.800896 -10.854157 0 864800 -10.854412 -10.854412 0.086526223 0.91102814 -0.76301455 0.11156508 -10.854412 0 864900 -10.854439 -10.854439 0.12498951 -0.0021070444 0.25963434 0.11744122 -10.854439 0 865000 -10.85444 -10.85444 0.07653661 0.089813619 0.078449556 0.061346656 -10.85444 0 865100 -10.85444 -10.85444 0.00077141214 -0.0010096862 -0.00035442326 0.0036783458 -10.85444 0 865200 -10.85444 -10.85444 -7.3217608e-06 -5.9905545e-05 0.00016721649 -0.00012927622 -10.85444 0 865212 -10.85444 -10.85444 1.0347369e-06 4.5726484e-05 -8.9727537e-05 4.7105264e-05 -10.85444 0 Loop time of 2.59617 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8541566825 -10.8544395413 -10.8544395413 Force two-norm initial, final = 0.0704434 4.66618e-07 Force max component initial, final = 0.0598305 2.3556e-07 Final line search alpha, max atom move = 0.5 1.1778e-07 Iterations, force evaluations = 433 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2511 | 2.2511 | 2.2511 | 0.0 | 86.71 Neigh | 0.042972 | 0.042972 | 0.042972 | 0.0 | 1.66 Comm | 0.056164 | 0.056164 | 0.056164 | 0.0 | 2.16 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2449 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 865212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865212 -10.846329 -10.846329 10.905709 6.628166 -7.6911722 33.780133 -10.846329 0 865300 -10.846894 -10.846894 0.46184082 -0.13540381 1.1353534 0.38557281 -10.846894 0 865400 -10.846902 -10.846902 -0.056074614 -0.069824049 -0.23444974 0.13604995 -10.846902 0 865500 -10.846911 -10.846911 0.021978505 0.0062670673 0.021261804 0.038406643 -10.846911 0 865600 -10.846911 -10.846911 -0.021967501 -0.033559704 -0.011039394 -0.021303404 -10.846911 0 865700 -10.846911 -10.846911 0.00051089189 0.0013652593 -0.005605332 0.0057727483 -10.846911 0 865800 -10.846911 -10.846911 0.0075699286 0.0036711192 0.012204327 0.0068343392 -10.846911 0 865900 -10.846911 -10.846911 -0.00087579487 -0.00099139501 0.00037999829 -0.0020159879 -10.846911 0 866000 -10.846911 -10.846911 0.00013452188 0.00037838973 0.00048471458 -0.00045953867 -10.846911 0 866100 -10.846911 -10.846911 8.134225e-06 7.604007e-06 7.1088469e-06 9.6898209e-06 -10.846911 0 866190 -10.846911 -10.846911 5.000561e-08 3.1559407e-08 3.1402965e-08 8.7054457e-08 -10.846911 0 Loop time of 5.84765 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8463292781 -10.8469110821 -10.8469110821 Force two-norm initial, final = 0.0948211 3.05958e-10 Force max component initial, final = 0.0886623 2.28457e-10 Final line search alpha, max atom move = 1 2.28457e-10 Iterations, force evaluations = 978 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8711 | 4.8711 | 4.8711 | 0.0 | 83.30 Neigh | 0.052264 | 0.052264 | 0.052264 | 0.0 | 0.89 Comm | 0.20663 | 0.20663 | 0.20663 | 0.0 | 3.53 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.03 Other | | 0.7154 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 866190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866190 -10.837033 -10.837033 13.186989 3.6796576 -5.9091334 41.790443 -10.837033 0 866200 -10.837724 -10.837724 -3.2750936 -1.8955686 -5.8422268 -2.0874854 -10.837724 0 866300 -10.837887 -10.837887 -0.17242249 -0.19764495 -0.60266994 0.28304743 -10.837887 0 866400 -10.837888 -10.837888 0.014845902 0.066348413 0.015577881 -0.037388587 -10.837888 0 866500 -10.837888 -10.837888 -0.00025213087 -0.0001991807 -0.0014363328 0.00087912085 -10.837888 0 866545 -10.837888 -10.837888 -1.3027735e-07 -3.1465061e-06 6.6171268e-07 2.0939614e-06 -10.837888 0 Loop time of 2.17001 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8370334428 -10.8378883873 -10.8378883873 Force two-norm initial, final = 0.114044 2.07215e-07 Force max component initial, final = 0.109727 4.4749e-08 Final line search alpha, max atom move = 0.5 2.23745e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 73.60 Neigh | 0.071856 | 0.071856 | 0.071856 | 0.0 | 3.31 Comm | 0.086873 | 0.086873 | 0.086873 | 0.0 | 4.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.03 Other | | 0.4133 | | | 19.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 866545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866545 -10.827197 -10.827197 14.480957 1.1215507 -4.2129607 46.534282 -10.827197 0 866600 -10.828163 -10.828163 1.1255933 1.3154923 2.2739753 -0.21268777 -10.828163 0 866700 -10.828221 -10.828221 -0.027450298 -0.015300425 -0.044342985 -0.022707484 -10.828221 0 866800 -10.828221 -10.828221 0.0073196422 0.0059095602 0.010193256 0.0058561101 -10.828221 0 866900 -10.828221 -10.828221 0.0029302329 0.0032922345 0.0024163514 0.0030821128 -10.828221 0 866988 -10.828221 -10.828221 -5.3816569e-06 -1.7019512e-05 -2.2873317e-05 2.3747859e-05 -10.828221 0 Loop time of 2.71841 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8271967966 -10.82822103 -10.82822103 Force two-norm initial, final = 0.125826 3.52183e-07 Force max component initial, final = 0.122238 6.91807e-08 Final line search alpha, max atom move = 0.5 3.45904e-08 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1226 | 2.1226 | 2.1226 | 0.0 | 78.08 Neigh | 0.0568 | 0.0568 | 0.0568 | 0.0 | 2.09 Comm | 0.23716 | 0.23716 | 0.23716 | 0.0 | 8.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.021255 | 0.021255 | 0.021255 | 0.0 | 0.78 Other | | 0.2805 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 866988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866988 -10.817587 -10.817587 14.925745 -0.66225463 -2.7809689 48.220459 -10.817587 0 867000 -10.818446 -10.818446 -1.8277869 0.42811883 -4.9556578 -0.95582176 -10.818446 0 867100 -10.818648 -10.818648 1.4677592 1.7181098 1.0841309 1.6010369 -10.818648 0 867200 -10.818651 -10.818651 0.26737835 0.42555237 0.24120111 0.13538159 -10.818651 0 867300 -10.818652 -10.818652 -0.29148175 -0.14659206 -0.41462275 -0.31323046 -10.818652 0 867400 -10.818653 -10.818653 -0.019471173 0.023328282 -0.058903486 -0.022838316 -10.818653 0 867500 -10.818653 -10.818653 0.078021842 0.13370691 0.0038574716 0.096501145 -10.818653 0 867600 -10.818653 -10.818653 -0.032654055 -0.026150356 -0.020253485 -0.051558323 -10.818653 0 867700 -10.818653 -10.818653 0.00092452614 -0.0062229302 -0.0018264097 0.010822918 -10.818653 0 867800 -10.818653 -10.818653 -3.1288092e-05 -9.2060228e-05 -0.00010169642 9.989237e-05 -10.818653 0 867900 -10.818653 -10.818653 2.7182317e-08 -5.5334678e-08 -7.2091136e-08 2.0897276e-07 -10.818653 0 867923 -10.818653 -10.818653 6.791857e-08 2.0862104e-08 -3.9942921e-08 2.2283653e-07 -10.818653 0 Loop time of 5.65803 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 = -10.8175868329 -10.8186533579 -10.8186533579 Force two-norm initial, final = 0.12998 9.38119e-10 Force max component initial, final = 0.126734 5.85607e-10 Final line search alpha, max atom move = 1 5.85607e-10 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8661 | 4.8661 | 4.8661 | 0.0 | 86.00 Neigh | 0.071658 | 0.071658 | 0.071658 | 0.0 | 1.27 Comm | 0.20146 | 0.20146 | 0.20146 | 0.0 | 3.56 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.37 Modify | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 0.03 Other | | 0.4962 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867923 -10.808726 -10.808726 14.609153 -1.65912 -1.6968878 47.183468 -10.808726 0 868000 -10.809713 -10.809713 -0.1443618 0.54906076 -0.1711721 -0.81097405 -10.809713 0 868100 -10.809722 -10.809722 -0.33734037 -0.30025022 0.20476668 -0.91653756 -10.809722 0 868200 -10.809723 -10.809723 -0.14376228 -0.084051148 -0.059446356 -0.28778932 -10.809723 0 868300 -10.809724 -10.809724 0.027690065 0.038459086 0.037920243 0.0066908672 -10.809724 0 868400 -10.809724 -10.809724 0.010235944 0.015852488 0.015493846 -0.00063850169 -10.809724 0 868500 -10.809724 -10.809724 0.00043768768 0.00013430994 0.00025434578 0.00092440731 -10.809724 0 868600 -10.809724 -10.809724 0.00021930728 0.00010457632 0.00013298373 0.00042036179 -10.809724 0 868654 -10.809724 -10.809724 -9.9872709e-07 -7.9177967e-07 4.8408042e-06 -7.0452058e-06 -10.809724 0 Loop time of 4.44746 on 1 procs for 731 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8087263553 -10.8097237372 -10.8097237372 Force two-norm initial, final = 0.127048 6.7854e-08 Force max component initial, final = 0.12408 1.85259e-08 Final line search alpha, max atom move = 0.5 9.26297e-09 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8431 | 3.8431 | 3.8431 | 0.0 | 86.41 Neigh | 0.10963 | 0.10963 | 0.10963 | 0.0 | 2.46 Comm | 0.14561 | 0.14561 | 0.14561 | 0.0 | 3.27 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.03 Other | | 0.3474 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 868654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868654 -10.800894 -10.800894 13.645471 -2.1180846 -0.94876894 44.003265 -10.800894 0 868700 -10.801723 -10.801723 -0.055644119 1.5563228 -0.91724346 -0.80601167 -10.801723 0 868800 -10.80175 -10.80175 0.061731067 0.1618614 0.045364101 -0.022032295 -10.80175 0 868900 -10.80175 -10.80175 -0.023683518 -0.0967686 0.034787526 -0.0090694806 -10.80175 0 869000 -10.801751 -10.801751 -0.026029795 -0.042956144 -0.088001927 0.052868687 -10.801751 0 869100 -10.801751 -10.801751 0.015066482 0.0074347839 0.020265241 0.017499421 -10.801751 0 869173 -10.801751 -10.801751 0.00040438517 0.00021945878 0.00047757697 0.00051611974 -10.801751 0 Loop time of 3.21176 on 1 procs for 519 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 = -10.8008940232 -10.8017505273 -10.8017505273 Force two-norm initial, final = 0.118446 2.29662e-06 Force max component initial, final = 0.115786 1.35803e-06 Final line search alpha, max atom move = 1 1.35803e-06 Iterations, force evaluations = 519 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7771 | 2.7771 | 2.7771 | 0.0 | 86.47 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 3.14 Comm | 0.040227 | 0.040227 | 0.040227 | 0.0 | 1.25 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.03 Other | | 0.2926 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 869173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869173 -10.802044 -10.802044 -0.43597412 -0.082293091 0.28285788 -1.5084872 -10.802044 0 869200 -10.802045 -10.802045 0.089832983 0.0050489165 0.13365839 0.13079164 -10.802045 0 869300 -10.802045 -10.802045 0.00081244671 -0.0098888183 0.059857847 -0.047531689 -10.802045 0 869400 -10.802045 -10.802045 -0.016169983 -0.010536004 -0.046734315 0.008760372 -10.802045 0 869500 -10.802045 -10.802045 0.008352105 0.0080892395 0.0074168641 0.0095502115 -10.802045 0 869600 -10.802045 -10.802045 -0.0015183638 -0.0029162901 -5.7794422e-05 -0.0015810069 -10.802045 0 869700 -10.802045 -10.802045 2.7800641e-06 -2.0807398e-05 -8.8756701e-06 3.802326e-05 -10.802045 0 869729 -10.802045 -10.802045 1.2740043e-05 -3.4065472e-05 3.3558546e-05 3.8727057e-05 -10.802045 0 Loop time of 3.3201 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 = -10.8020435819 -10.8020447457 -10.8020447457 Force two-norm initial, final = 0.0041321 1.62308e-07 Force max component initial, final = 0.0039716 1.01962e-07 Final line search alpha, max atom move = 1 1.01962e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9299 | 2.9299 | 2.9299 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076444 | 0.076444 | 0.076444 | 0.0 | 2.30 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.65 Other | | 0.292 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869729 -10.794464 -10.794464 11.898976 -2.7707633 -0.5516253 39.019317 -10.794464 0 869800 -10.795116 -10.795116 -0.52470304 0.028786867 -2.3959367 0.79304074 -10.795116 0 869900 -10.795133 -10.795133 0.78188021 1.6289151 0.099544947 0.61718059 -10.795133 0 870000 -10.795137 -10.795137 -0.10693419 0.24216016 -0.18354421 -0.37941854 -10.795137 0 870100 -10.795138 -10.795138 -0.0086013867 -0.0015448267 -0.0022132022 -0.022046131 -10.795138 0 870200 -10.795139 -10.795139 -0.042536738 -0.049651085 -0.079304741 0.0013456114 -10.795139 0 870300 -10.795139 -10.795139 -0.00064616738 0.00032107483 -0.00099058574 -0.0012689912 -10.795139 0 870400 -10.795139 -10.795139 -0.00096630514 -0.00012231171 -0.0015443915 -0.0012322122 -10.795139 0 870442 -10.795139 -10.795139 -7.2080202e-05 5.8250882e-05 -0.00017657032 -9.7921171e-05 -10.795139 0 Loop time of 4.36645 on 1 procs for 713 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7944640561 -10.7951386386 -10.7951386386 Force two-norm initial, final = 0.105143 6.74107e-07 Force max component initial, final = 0.102729 4.65088e-07 Final line search alpha, max atom move = 0.5 2.32544e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5741 | 3.5741 | 3.5741 | 0.0 | 81.85 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 2.73 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 2.48 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.50 Other | | 0.5425 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870442 -10.78879 -10.78879 9.7758606 -3.450041 -0.2709782 33.048601 -10.78879 0 870500 -10.789268 -10.789268 -0.092681734 -1.4999368 -0.41793075 1.6398224 -10.789268 0 870600 -10.789283 -10.789283 -0.0038390436 0.031932542 -0.021131019 -0.022318654 -10.789283 0 870700 -10.789283 -10.789283 0.024513446 -0.092205723 0.076035235 0.089710827 -10.789283 0 870800 -10.789283 -10.789283 -0.0046792257 0.00048970746 -0.0016713313 -0.012856053 -10.789283 0 870900 -10.789283 -10.789283 0.0016380523 0.00056427906 0.00089919014 0.0034506878 -10.789283 0 871000 -10.789283 -10.789283 -6.0114721e-05 -3.6508534e-05 -3.573923e-05 -0.0001080964 -10.789283 0 871100 -10.789283 -10.789283 2.1866994e-06 1.6966151e-06 2.7290661e-07 4.5905765e-06 -10.789283 0 871156 -10.789283 -10.789283 -1.0693414e-06 -1.8515596e-06 -1.4622901e-06 1.0582555e-07 -10.789283 0 Loop time of 4.33743 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 = -10.7887897956 -10.7892827576 -10.7892827576 Force two-norm initial, final = 0.0893347 9.63843e-09 Force max component initial, final = 0.0870557 4.87988e-09 Final line search alpha, max atom move = 1 4.87988e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6112 | 3.6112 | 3.6112 | 0.0 | 83.26 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 2.56 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 3.80 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.03 Other | | 0.4486 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 871156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871156 -10.784091 -10.784091 8.0361564 -3.2547453 0.060011674 27.303203 -10.784091 0 871200 -10.784417 -10.784417 -2.8934635 0.077600519 -5.2689618 -3.4890293 -10.784417 0 871300 -10.784435 -10.784435 -0.1467982 -0.24498619 -0.063277688 -0.13213072 -10.784435 0 871400 -10.784435 -10.784435 -0.096966547 -0.18647364 -0.06432646 -0.040099538 -10.784435 0 871500 -10.784435 -10.784435 -0.054162138 -0.048962177 -0.070039987 -0.043484251 -10.784435 0 871600 -10.784435 -10.784435 0.0052384393 0.023954309 -0.0020514111 -0.00618758 -10.784435 0 871692 -10.784435 -10.784435 -0.0011865236 -0.0015797154 -0.00045442658 -0.0015254289 -10.784435 0 Loop time of 3.25145 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 = -10.7840910184 -10.7844351684 -10.7844351684 Force two-norm initial, final = 0.0739474 5.9258e-06 Force max component initial, final = 0.0719539 4.16497e-06 Final line search alpha, max atom move = 1 4.16497e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7762 | 2.7762 | 2.7762 | 0.0 | 85.38 Neigh | 0.050299 | 0.050299 | 0.050299 | 0.0 | 1.55 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 4.24 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.2858 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 871692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871692 -10.780342 -10.780342 6.7094006 -2.3311965 0.39552506 22.063873 -10.780342 0 871700 -10.780493 -10.780493 -2.9469367 -5.720957 -3.3280245 0.20817135 -10.780493 0 871800 -10.78057 -10.78057 -0.014160934 0.17653055 -0.24296417 0.023950819 -10.78057 0 871900 -10.780571 -10.780571 -0.030793229 -0.11850112 -0.0097706444 0.035892078 -10.780571 0 872000 -10.780571 -10.780571 -0.015707481 -0.066378644 0.041826132 -0.022569931 -10.780571 0 872100 -10.780571 -10.780571 0.027789814 0.050961069 0.021472258 0.010936114 -10.780571 0 872200 -10.780571 -10.780571 0.0012404706 -0.0091868699 0.0019767999 0.010931482 -10.780571 0 872300 -10.780571 -10.780571 -0.0098964008 -0.0044906323 -0.0072317319 -0.017966838 -10.780571 0 872400 -10.780571 -10.780571 -0.00049268064 5.5121871e-05 -0.0023278149 0.00079465105 -10.780571 0 872500 -10.780571 -10.780571 0.0002110072 0.0015453114 0.00042524201 -0.0013375318 -10.780571 0 872600 -10.780571 -10.780571 7.2811174e-05 -0.0010427421 0.0005660319 0.00069514376 -10.780571 0 872700 -10.780571 -10.780571 -0.00013627586 0.0003407031 -0.0010179763 0.00026844563 -10.780571 0 872800 -10.780571 -10.780571 -5.8444672e-05 -0.00018513951 4.2580669e-05 -3.2775175e-05 -10.780571 0 872900 -10.780571 -10.780571 -4.1084145e-06 -7.9389591e-06 -1.803963e-05 1.3653346e-05 -10.780571 0 872933 -10.780571 -10.780571 5.4261428e-06 1.8954127e-05 -2.287529e-05 2.0199592e-05 -10.780571 0 Loop time of 7.37135 on 1 procs for 1241 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 = -10.7803416665 -10.7805707774 -10.7805707774 Force two-norm initial, final = 0.0596864 9.94053e-08 Force max component initial, final = 0.0581688 6.03252e-08 Final line search alpha, max atom move = 1 6.03252e-08 Iterations, force evaluations = 1241 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3911 | 6.3911 | 6.3911 | 0.0 | 86.70 Neigh | 0.0053959 | 0.0053959 | 0.0053959 | 0.0 | 0.07 Comm | 0.28841 | 0.28841 | 0.28841 | 0.0 | 3.91 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.28 Modify | 0.0024767 | 0.0024767 | 0.0024767 | 0.0 | 0.03 Other | | 0.6631 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 872933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872933 -10.777528 -10.777528 5.4089971 -1.2678979 0.62384403 16.871045 -10.777528 0 873000 -10.777663 -10.777663 0.034360523 0.2111175 -0.042800678 -0.065235247 -10.777663 0 873100 -10.777665 -10.777665 -0.020286329 -0.017647922 -0.038917961 -0.0042931038 -10.777665 0 873200 -10.777665 -10.777665 0.054816106 0.0077025478 0.10672149 0.050024275 -10.777665 0 873300 -10.777666 -10.777666 0.00055682208 -0.0054831058 -0.0045935511 0.011747123 -10.777666 0 873400 -10.777666 -10.777666 -0.0014766968 -0.0032931006 -0.0014951731 0.00035818339 -10.777666 0 873500 -10.777666 -10.777666 -0.00023982542 -0.00015323623 -0.00012529606 -0.00044094397 -10.777666 0 873600 -10.777666 -10.777666 2.0821128e-06 6.0313393e-05 1.5156116e-06 -5.5582666e-05 -10.777666 0 873614 -10.777666 -10.777666 3.0528943e-05 4.5108565e-05 2.5918694e-05 2.055957e-05 -10.777666 0 Loop time of 4.08704 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7775278361 -10.7776655118 -10.7776655118 Force two-norm initial, final = 0.0455528 1.49933e-07 Force max component initial, final = 0.0444933 1.18997e-07 Final line search alpha, max atom move = 1 1.18997e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4165 | 3.4165 | 3.4165 | 0.0 | 83.59 Neigh | 0.042077 | 0.042077 | 0.042077 | 0.0 | 1.03 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 3.58 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.43 Other | | 0.4641 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 873614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873614 -10.775613 -10.775613 3.9609849 -0.46744135 0.66146714 11.688929 -10.775613 0 873700 -10.775681 -10.775681 -0.46683979 -0.048514697 -1.123052 -0.22895264 -10.775681 0 873800 -10.775681 -10.775681 -0.1479703 -0.037404074 -0.089901013 -0.3166058 -10.775681 0 873900 -10.775682 -10.775682 -0.077234865 0.023746397 -0.13007103 -0.12537996 -10.775682 0 874000 -10.775682 -10.775682 0.013276425 0.026764364 0.022583231 -0.0095183198 -10.775682 0 874100 -10.775682 -10.775682 0.0016727955 -0.0043750792 0.0051008284 0.0042926372 -10.775682 0 874200 -10.775682 -10.775682 0.0016607003 -0.00093740189 -0.0016722295 0.0075917322 -10.775682 0 874300 -10.775682 -10.775682 0.0028880321 0.0076638335 -0.00046435442 0.0014646173 -10.775682 0 874369 -10.775682 -10.775682 -0.00010161938 -0.00036881178 3.8503175e-05 2.5450477e-05 -10.775682 0 Loop time of 4.52152 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 = -10.7756131056 -10.7756817476 -10.7756817476 Force two-norm initial, final = 0.0315437 1.30193e-06 Force max component initial, final = 0.0308351 9.73114e-07 Final line search alpha, max atom move = 1 9.73114e-07 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8782 | 3.8782 | 3.8782 | 0.0 | 85.77 Neigh | 0.040874 | 0.040874 | 0.040874 | 0.0 | 0.90 Comm | 0.22678 | 0.22678 | 0.22678 | 0.0 | 5.02 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.48 Other | | 0.3536 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 874369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874369 -10.774545 -10.774545 2.2919153 -0.16396091 0.44355984 6.596147 -10.774545 0 874400 -10.774567 -10.774567 -0.048553725 -0.0065825032 -0.098738823 -0.040339849 -10.774567 0 874500 -10.774568 -10.774568 -0.028806891 -0.023622872 -0.012830869 -0.049966931 -10.774568 0 874600 -10.774568 -10.774568 -0.010348793 -0.0080014592 -0.0072000756 -0.015844846 -10.774568 0 874700 -10.774568 -10.774568 -0.0065562844 -0.013028152 0.0024283111 -0.0090690123 -10.774568 0 874800 -10.774568 -10.774568 0.00066718288 0.0026035007 -0.00058036656 -2.1585506e-05 -10.774568 0 874900 -10.774568 -10.774568 -0.00031945136 -0.0011197038 0.0006271704 -0.00046582066 -10.774568 0 875000 -10.774568 -10.774568 4.8748761e-07 1.5722406e-06 -1.4764086e-06 1.3666309e-06 -10.774568 0 875100 -10.774568 -10.774568 4.2179355e-07 -1.5400237e-06 1.119334e-06 1.6860704e-06 -10.774568 0 875129 -10.774568 -10.774568 -4.0562605e-08 -2.7933504e-07 -4.0503549e-08 1.9815078e-07 -10.774568 0 Loop time of 4.5305 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 = -10.7745450859 -10.7745682501 -10.7745682501 Force two-norm initial, final = 0.0178206 1.04586e-09 Force max component initial, final = 0.017404 7.37114e-10 Final line search alpha, max atom move = 1 7.37114e-10 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7271 | 3.7271 | 3.7271 | 0.0 | 82.27 Neigh | 0.023746 | 0.023746 | 0.023746 | 0.0 | 0.52 Comm | 0.21053 | 0.21053 | 0.21053 | 0.0 | 4.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.48 Other | | 0.547 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 875129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875129 -10.774278 -10.774278 0.59165083 -0.14491629 0.23003353 1.6898352 -10.774278 0 875200 -10.77428 -10.77428 -0.054114041 -0.054154319 -0.054397781 -0.053790024 -10.77428 0 875300 -10.77428 -10.77428 -0.028054172 -0.040056822 -0.049935574 0.0058298812 -10.77428 0 875400 -10.77428 -10.77428 -6.6867806e-05 -0.00026866253 -0.0001540706 0.00022212971 -10.77428 0 875491 -10.77428 -10.77428 4.1327719e-08 -1.4120945e-05 -1.185206e-05 2.6096988e-05 -10.77428 0 Loop time of 2.15083 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7742779741 -10.7742803907 -10.7742803907 Force two-norm initial, final = 0.00466494 1.19054e-07 Force max component initial, final = 0.00445917 6.88656e-08 Final line search alpha, max atom move = 0.5 3.44328e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.858 | 1.858 | 1.858 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 0.59 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.2794 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875491 -10.774798 -10.774798 -1.0609989 -0.2448312 0.093282036 -3.0314476 -10.774798 0 875500 -10.774803 -10.774803 -0.098269866 0.21090719 0.24495322 -0.75067001 -10.774803 0 875600 -10.774804 -10.774804 -0.074187457 -0.090763569 -0.22789457 0.096095768 -10.774804 0 875700 -10.774804 -10.774804 -0.010905682 -0.027169398 -0.015623799 0.01007615 -10.774804 0 875800 -10.774804 -10.774804 -0.00088856975 -0.0031687502 -0.0021412076 0.0026442486 -10.774804 0 875900 -10.774804 -10.774804 0.0010604172 0.00066575788 0.00053269181 0.0019828018 -10.774804 0 875998 -10.774804 -10.774804 -5.6737842e-05 -0.00025634752 -0.00046436062 0.00055049461 -10.774804 0 Loop time of 3.01643 on 1 procs for 507 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 = -10.774798415 -10.7748041752 -10.7748041752 Force two-norm initial, final = 0.00822395 2.13596e-06 Force max component initial, final = 0.0079997 1.45269e-06 Final line search alpha, max atom move = 1 1.45269e-06 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5093 | 2.5093 | 2.5093 | 0.0 | 83.19 Neigh | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.04 Comm | 0.14008 | 0.14008 | 0.14008 | 0.0 | 4.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.03 Other | | 0.3647 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875998 -10.776125 -10.776125 -2.6139576 -0.10367575 -0.17293994 -7.5652572 -10.776125 0 876000 -10.776127 -10.776127 -0.65311703 -0.94611735 -0.95072204 -0.06251169 -10.776127 0 876100 -10.776157 -10.776157 0.27245988 0.33087152 0.34071964 0.14578849 -10.776157 0 876200 -10.776157 -10.776157 0.02027194 0.091743557 0.0085697542 -0.039497492 -10.776157 0 876300 -10.776157 -10.776157 0.0015058717 0.010639023 -0.0063562895 0.00023488111 -10.776157 0 876400 -10.776157 -10.776157 -0.0037276959 -0.0079553648 -0.0013239169 -0.0019038059 -10.776157 0 876500 -10.776157 -10.776157 0.00084298532 0.0012524171 0.00017373566 0.0011028032 -10.776157 0 876567 -10.776157 -10.776157 -5.3130255e-05 -0.00035351724 9.105666e-05 0.00010306981 -10.776157 0 Loop time of 3.39115 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 = -10.7761253509 -10.7761573408 -10.7761573408 Force two-norm initial, final = 0.0204007 1.07989e-06 Force max component initial, final = 0.0199629 9.32724e-07 Final line search alpha, max atom move = 1 9.32724e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9329 | 2.9329 | 2.9329 | 0.0 | 86.49 Neigh | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.63 Comm | 0.077095 | 0.077095 | 0.077095 | 0.0 | 2.27 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.03 Other | | 0.3583 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876567 -10.778305 -10.778305 -3.9565729 0.41540183 -0.37177188 -11.913349 -10.778305 0 876600 -10.778378 -10.778378 0.91931766 0.45869155 1.0223616 1.2768998 -10.778378 0 876700 -10.778385 -10.778385 -0.094433581 -0.05789206 -0.091071399 -0.13433729 -10.778385 0 876800 -10.778385 -10.778385 0.013159281 0.016402661 0.025480277 -0.0024050957 -10.778385 0 876900 -10.778385 -10.778385 -0.00022390939 -0.00068320374 -0.00038175495 0.00039323053 -10.778385 0 877000 -10.778385 -10.778385 -3.6461199e-05 -6.4529398e-05 -4.9766695e-05 4.912495e-06 -10.778385 0 877100 -10.778385 -10.778385 7.2360635e-07 7.5946338e-07 6.1913546e-07 7.922202e-07 -10.778385 0 877200 -10.778385 -10.778385 -9.5626185e-09 2.3796897e-08 -7.0335752e-09 -4.5451177e-08 -10.778385 0 877218 -10.778385 -10.778385 2.423212e-09 5.5871061e-09 2.9636725e-09 -1.2811427e-09 -10.778385 0 Loop time of 3.93956 on 1 procs for 651 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7783054123 -10.7783846327 -10.7783846327 Force two-norm initial, final = 0.0321399 2.41649e-11 Force max component initial, final = 0.031432 1.47378e-11 Final line search alpha, max atom move = 1 1.47378e-11 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2494 | 3.2494 | 3.2494 | 0.0 | 82.48 Neigh | 0.048303 | 0.048303 | 0.048303 | 0.0 | 1.23 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 3.19 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.03 Other | | 0.5147 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877218 -10.781384 -10.781384 -5.0026691 1.3946111 -0.32944714 -16.073171 -10.781384 0 877300 -10.781527 -10.781527 -1.0906868 -2.5921891 -0.90504957 0.22517818 -10.781527 0 877400 -10.781529 -10.781529 -0.077879928 -0.051200384 -0.066836427 -0.11560297 -10.781529 0 877500 -10.78153 -10.78153 -0.021901124 0.026911913 -0.034696158 -0.057919128 -10.78153 0 877600 -10.78153 -10.78153 -0.0020939939 -0.0010906707 -0.0023182429 -0.0028730682 -10.78153 0 877700 -10.78153 -10.78153 -0.00023446961 0.0017105097 -0.00089713705 -0.0015167815 -10.78153 0 877703 -10.78153 -10.78153 0.00054040816 0.00051443203 0.00095404716 0.00015274529 -10.78153 0 Loop time of 2.94961 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 = -10.7813843277 -10.7815295619 -10.7815295619 Force two-norm initial, final = 0.0434754 2.9296e-06 Force max component initial, final = 0.0423981 2.516e-06 Final line search alpha, max atom move = 1 2.516e-06 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4583 | 2.4583 | 2.4583 | 0.0 | 83.34 Neigh | 0.049485 | 0.049485 | 0.049485 | 0.0 | 1.68 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 5.30 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.03 Other | | 0.2842 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 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 : 877703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877703 -10.785392 -10.785392 -5.9579884 2.4499116 -0.12755714 -20.19632 -10.785392 0 877800 -10.785623 -10.785623 0.079991953 0.16975236 -0.68845515 0.75867866 -10.785623 0 877900 -10.785623 -10.785623 -0.018419286 0.003526899 0.021105391 -0.079890147 -10.785623 0 878000 -10.785623 -10.785623 -0.0045444686 -0.024082748 0.046424545 -0.035975203 -10.785623 0 878100 -10.785623 -10.785623 0.0018520586 0.00051590655 0.0050868087 -4.6539578e-05 -10.785623 0 878200 -10.785623 -10.785623 0.00075589572 0.00057836054 0.00067612572 0.0010132009 -10.785623 0 878300 -10.785623 -10.785623 -0.00026791781 -0.00072633866 -0.0005315311 0.00045411632 -10.785623 0 878352 -10.785623 -10.785623 3.1100329e-05 1.5165084e-05 5.1081331e-05 2.7054572e-05 -10.785623 0 Loop time of 3.909 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.785392227 -10.7856231442 -10.7856231442 Force two-norm initial, final = 0.054791 1.60699e-07 Force max component initial, final = 0.0532595 1.34668e-07 Final line search alpha, max atom move = 1 1.34668e-07 Iterations, force evaluations = 649 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3305 | 3.3305 | 3.3305 | 0.0 | 85.20 Neigh | 0.02789 | 0.02789 | 0.02789 | 0.0 | 0.71 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 3.62 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.55 Other | | 0.3872 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878352 -10.79035 -10.79035 -7.0340348 3.1618891 0.1605713 -24.424565 -10.79035 0 878400 -10.790676 -10.790676 -0.11131871 -0.21746857 -0.056603886 -0.059883693 -10.790676 0 878500 -10.790688 -10.790688 0.0015649152 0.0093806375 0.016151906 -0.020837798 -10.790688 0 878600 -10.790689 -10.790689 0.016976417 -0.0091935368 0.06402913 -0.0039063437 -10.790689 0 878700 -10.790689 -10.790689 0.01774187 0.0071958616 0.022752938 0.023276811 -10.790689 0 878800 -10.790689 -10.790689 0.00096624685 0.0030269486 0.00083837437 -0.00096658243 -10.790689 0 878900 -10.790689 -10.790689 3.7538578e-05 -6.133332e-05 -0.000182759 0.00035670806 -10.790689 0 879000 -10.790689 -10.790689 -9.8269094e-05 -0.00011398562 -5.9643233e-05 -0.00012117843 -10.790689 0 879006 -10.790689 -10.790689 5.6332764e-05 6.8149325e-05 5.0909685e-05 4.9939282e-05 -10.790689 0 Loop time of 3.9598 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7903496229 -10.7906890882 -10.7906890882 Force two-norm initial, final = 0.0662991 2.732e-07 Force max component initial, final = 0.0643882 1.79573e-07 Final line search alpha, max atom move = 1 1.79573e-07 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3833 | 3.3833 | 3.3833 | 0.0 | 85.44 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 1.22 Comm | 0.17857 | 0.17857 | 0.17857 | 0.0 | 4.51 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.03 Other | | 0.3479 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879006 -10.796276 -10.796276 -8.3968437 3.1519288 0.45580301 -28.798263 -10.796276 0 879100 -10.796748 -10.796748 0.089725922 -0.1599213 0.24031305 0.18878601 -10.796748 0 879200 -10.796749 -10.796749 0.08641163 0.12100485 0.0089412995 0.12928875 -10.796749 0 879300 -10.796749 -10.796749 0.017437345 0.085288035 -0.086225921 0.053249921 -10.796749 0 879400 -10.79675 -10.79675 -0.0031313486 -0.0031195967 -0.012336649 0.0060622002 -10.79675 0 879500 -10.79675 -10.79675 -0.0010236357 -0.00017661532 -0.0010920064 -0.0018022854 -10.79675 0 879600 -10.79675 -10.79675 -0.00026973253 0.0010151433 -0.0011967206 -0.00062762022 -10.79675 0 879700 -10.79675 -10.79675 -0.00017355341 0.000265618 -0.00021195444 -0.00057432378 -10.79675 0 879708 -10.79675 -10.79675 -2.6067048e-05 4.9893335e-05 -9.2099421e-05 -3.5995059e-05 -10.79675 0 Loop time of 4.30881 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 = -10.7962761004 -10.7967498324 -10.7967498324 Force two-norm initial, final = 0.0779635 3.47845e-07 Force max component initial, final = 0.0758882 2.426e-07 Final line search alpha, max atom move = 1 2.426e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6082 | 3.6082 | 3.6082 | 0.0 | 83.74 Neigh | 0.092326 | 0.092326 | 0.092326 | 0.0 | 2.14 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 3.43 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.03 Other | | 0.4588 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 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 : 879708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879708 -10.803194 -10.803194 -9.9577194 2.5366049 0.65456388 -33.064327 -10.803194 0 879800 -10.803816 -10.803816 -1.140272 -0.6833933 -0.73909017 -1.9983326 -10.803816 0 879900 -10.803822 -10.803822 -0.08115131 -0.037192058 -0.029510381 -0.17675149 -10.803822 0 880000 -10.803822 -10.803822 -0.02570533 -0.0073833094 -0.0010487163 -0.068683965 -10.803822 0 880100 -10.803823 -10.803823 0.0075009714 0.035194725 -0.0013469762 -0.011344835 -10.803823 0 880200 -10.803823 -10.803823 0.0097239878 0.011466343 0.0073925552 0.010313065 -10.803823 0 880300 -10.803823 -10.803823 0.0017384915 -0.00099181227 0.0051660223 0.0010412645 -10.803823 0 880400 -10.803823 -10.803823 0.00015704557 0.0011664017 0.00034165442 -0.0010369194 -10.803823 0 880500 -10.803823 -10.803823 -6.8507178e-05 -2.3362128e-05 -4.2754607e-05 -0.0001394048 -10.803823 0 880600 -10.803823 -10.803823 -4.6745463e-06 5.6720889e-07 -1.5685017e-05 1.0941696e-06 -10.803823 0 880700 -10.803823 -10.803823 -5.9390132e-08 -2.6604101e-07 1.7560732e-08 7.0309886e-08 -10.803823 0 880785 -10.803823 -10.803823 1.9887382e-08 4.5516159e-08 5.5173615e-08 -4.1027629e-08 -10.803823 0 Loop time of 6.58461 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8031942792 -10.8038225118 -10.8038225118 Force two-norm initial, final = 0.0892217 3.07036e-10 Force max component initial, final = 0.0870897 1.45257e-10 Final line search alpha, max atom move = 0.5 7.26283e-11 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5425 | 5.5425 | 5.5425 | 0.0 | 84.17 Neigh | 0.2 | 0.2 | 0.2 | 0.0 | 3.04 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 2.40 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.018445 | 0.018445 | 0.018445 | 0.0 | 0.28 Other | | 0.6656 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 39 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 : 880785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880785 -10.811115 -10.811115 -11.347099 1.8913924 0.87204797 -36.804737 -10.811115 0 880800 -10.811722 -10.811722 7.1330527 6.4950108 -1.0923175 15.996465 -10.811722 0 880900 -10.811892 -10.811892 -0.038111729 -0.04970507 -0.16209076 0.097460647 -10.811892 0 881000 -10.811897 -10.811897 -0.062198779 -0.031703614 -0.11678615 -0.038106576 -10.811897 0 881100 -10.811898 -10.811898 0.0075920199 0.11425323 -0.014884337 -0.076592838 -10.811898 0 881200 -10.811898 -10.811898 -0.0062425438 -0.0048456543 -0.0042719566 -0.0096100205 -10.811898 0 881300 -10.811898 -10.811898 -4.5864602e-05 -0.00012925073 -0.00069073068 0.0006823876 -10.811898 0 881400 -10.811898 -10.811898 3.4458113e-05 5.0592096e-05 4.7968326e-05 4.8139191e-06 -10.811898 0 881483 -10.811898 -10.811898 2.1513394e-08 -5.3102072e-06 -5.8596613e-05 6.397136e-05 -10.811898 0 Loop time of 4.33826 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8111145791 -10.8118976694 -10.8118976694 Force two-norm initial, final = 0.0991354 2.29958e-07 Force max component initial, final = 0.0968899 1.68413e-07 Final line search alpha, max atom move = 1 1.68413e-07 Iterations, force evaluations = 698 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5996 | 3.5996 | 3.5996 | 0.0 | 82.97 Neigh | 0.1831 | 0.1831 | 0.1831 | 0.0 | 4.22 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 2.39 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.03 Other | | 0.4501 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 881483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881483 -10.819947 -10.819947 -12.281178 1.1405981 1.402993 -39.387125 -10.819947 0 881500 -10.820705 -10.820705 -3.5976148 -6.3223967 0.03819668 -4.5086444 -10.820705 0 881600 -10.820846 -10.820846 -0.18373714 -0.44633728 0.10456787 -0.20944202 -10.820846 0 881700 -10.820848 -10.820848 0.07275971 0.08438818 0.16314197 -0.029251025 -10.820848 0 881800 -10.820849 -10.820849 0.13783251 0.31622335 0.14342543 -0.046151251 -10.820849 0 881900 -10.820849 -10.820849 -0.066896725 0.0093126081 -0.072541808 -0.13746097 -10.820849 0 882000 -10.820849 -10.820849 -0.01585626 -0.026577155 -0.0069349104 -0.014056714 -10.820849 0 882100 -10.820849 -10.820849 -0.00079932086 -0.0010285336 -0.00052857536 -0.00084085362 -10.820849 0 882200 -10.820849 -10.820849 -0.00020371495 0.001072335 -0.00073520423 -0.00094827565 -10.820849 0 882300 -10.820849 -10.820849 1.3758301e-05 -1.0722997e-05 6.887253e-05 -1.6874631e-05 -10.820849 0 882335 -10.820849 -10.820849 -1.6231654e-05 -7.8140693e-05 4.3759933e-05 -1.4314202e-05 -10.820849 0 Loop time of 5.30763 on 1 procs for 852 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 = -10.8199470213 -10.8208493301 -10.8208493301 Force two-norm initial, final = 0.106023 2.49309e-07 Force max component initial, final = 0.103627 2.05435e-07 Final line search alpha, max atom move = 1 2.05435e-07 Iterations, force evaluations = 852 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4745 | 4.4745 | 4.4745 | 0.0 | 84.30 Neigh | 0.1196 | 0.1196 | 0.1196 | 0.0 | 2.25 Comm | 0.17096 | 0.17096 | 0.17096 | 0.0 | 3.22 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.03 Other | | 0.5406 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882335 -10.829393 -10.829393 -12.568068 0.051334087 2.342268 -40.097807 -10.829393 0 882400 -10.830302 -10.830302 0.28259019 0.096926109 0.91665511 -0.16581064 -10.830302 0 882500 -10.830336 -10.830336 0.13179456 -0.020660031 -0.002943601 0.41898731 -10.830336 0 882600 -10.830336 -10.830336 0.045904423 0.032852951 -0.057339664 0.16219998 -10.830336 0 882700 -10.830336 -10.830336 0.010636917 -0.0096608682 0.014958945 0.026612674 -10.830336 0 882800 -10.830336 -10.830336 0.00012801739 0.00014385059 0.00015325867 8.6942915e-05 -10.830336 0 882867 -10.830336 -10.830336 -5.1900361e-05 5.970804e-06 5.9045769e-05 -0.00022071766 -10.830336 0 Loop time of 3.39202 on 1 procs for 532 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 = -10.829392555 -10.8303364305 -10.8303364305 Force two-norm initial, final = 0.108026 6.01597e-07 Force max component initial, final = 0.105432 5.8041e-07 Final line search alpha, max atom move = 1 5.8041e-07 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6939 | 2.6939 | 2.6939 | 0.0 | 79.42 Neigh | 0.18146 | 0.18146 | 0.18146 | 0.0 | 5.35 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 6.52 Output | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.60 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.03 Other | | 0.274 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 882867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882867 -10.83889 -10.83889 -12.110912 -1.5834678 3.6536345 -38.402901 -10.83889 0 882900 -10.839659 -10.839659 0.86792429 0.97318776 -0.21734876 1.8479339 -10.839659 0 883000 -10.83976 -10.83976 0.64946168 0.98778258 1.1759839 -0.21538142 -10.83976 0 883100 -10.839764 -10.839764 0.019916765 0.04792252 0.043797178 -0.031969402 -10.839764 0 883200 -10.839764 -10.839764 0.0042615528 0.024959512 0.027926989 -0.040101842 -10.839764 0 883300 -10.839765 -10.839765 0.0068089882 -0.0090071248 0.016960999 0.01247309 -10.839765 0 883400 -10.839765 -10.839765 0.00062633187 0.00088772303 0.00013864836 0.00085262421 -10.839765 0 883477 -10.839765 -10.839765 0.0001023106 0.00077264573 -0.00022363157 -0.00024208236 -10.839765 0 Loop time of 3.91475 on 1 procs for 610 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.838890065 -10.839764602 -10.839764602 Force two-norm initial, final = 0.103866 2.45249e-06 Force max component initial, final = 0.100916 2.02907e-06 Final line search alpha, max atom move = 1 2.02907e-06 Iterations, force evaluations = 610 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 80.87 Neigh | 0.20057 | 0.20057 | 0.20057 | 0.0 | 5.12 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 4.48 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.03 Other | | 0.3716 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 883477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883477 -10.847628 -10.847628 -10.78072 -3.779612 5.2796575 -33.842207 -10.847628 0 883500 -10.8482 -10.8482 -1.0606202 1.143556 -1.7105315 -2.6148852 -10.8482 0 883600 -10.848295 -10.848295 -0.74337307 -0.053248118 0.094432606 -2.2713037 -10.848295 0 883700 -10.848311 -10.848311 -0.17309528 -0.21337484 -0.1781193 -0.12779171 -10.848311 0 883800 -10.848313 -10.848313 -0.052740929 -0.012539004 -0.067215098 -0.078468685 -10.848313 0 883900 -10.848313 -10.848313 -0.00018471207 0.0038714824 0.0076665706 -0.012092189 -10.848313 0 884000 -10.848313 -10.848313 -0.003471644 -0.0046700713 -0.03399216 0.0282473 -10.848313 0 884100 -10.848313 -10.848313 -0.0026088307 -0.0090363906 -0.0013661324 0.002576031 -10.848313 0 884188 -10.848313 -10.848313 7.6765834e-08 -1.3223712e-06 1.0886769e-06 4.6399181e-07 -10.848313 0 Loop time of 4.40673 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8476279387 -10.848313355 -10.848313355 Force two-norm initial, final = 0.0927016 7.97213e-08 Force max component initial, final = 0.088885 1.55495e-08 Final line search alpha, max atom move = 0.5 7.77474e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6711 | 3.6711 | 3.6711 | 0.0 | 83.31 Neigh | 0.18195 | 0.18195 | 0.18195 | 0.0 | 4.13 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 2.83 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.03 Other | | 0.4272 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 884188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884188 -10.854664 -10.854664 -8.4824115 -6.2851465 7.1590148 -26.321103 -10.854664 0 884200 -10.855004 -10.855004 -2.262004 -2.5672996 -3.7362402 -0.48247234 -10.855004 0 884300 -10.855079 -10.855079 0.41711998 0.74589412 -0.57293162 1.0783974 -10.855079 0 884400 -10.855082 -10.855082 0.068893752 0.123956 0.048346864 0.034378388 -10.855082 0 884500 -10.855083 -10.855083 0.035023394 -0.0058909825 0.032172596 0.07878857 -10.855083 0 884600 -10.855083 -10.855083 -0.011056239 -0.012751709 -0.013008718 -0.0074082896 -10.855083 0 884700 -10.855083 -10.855083 0.0012191058 0.0033892274 0.003182097 -0.002914007 -10.855083 0 884800 -10.855083 -10.855083 0.00069494332 -0.00032914228 -0.00072673555 0.0031407078 -10.855083 0 884889 -10.855083 -10.855083 -0.00010203209 5.7825645e-05 1.5741481e-05 -0.00037966339 -10.855083 0 Loop time of 4.2869 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8546636134 -10.8550829095 -10.8550829095 Force two-norm initial, final = 0.0752027 1.13193e-06 Force max component initial, final = 0.0691014 9.96876e-07 Final line search alpha, max atom move = 1 9.96876e-07 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5804 | 3.5804 | 3.5804 | 0.0 | 83.52 Neigh | 0.085473 | 0.085473 | 0.085473 | 0.0 | 1.99 Comm | 0.2052 | 0.2052 | 0.2052 | 0.0 | 4.79 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.4142 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 884889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884889 -10.859195 -10.859195 -5.4069965 -8.7058554 9.0232497 -16.538384 -10.859195 0 884900 -10.859333 -10.859333 -7.2794243 -9.7466028 -6.1057446 -5.9859255 -10.859333 0 885000 -10.859366 -10.859366 0.14767993 0.16563214 0.12849815 0.14890952 -10.859366 0 885100 -10.859366 -10.859366 -0.035026513 -0.0068619836 -0.044527635 -0.05368992 -10.859366 0 885200 -10.859367 -10.859367 0.015574336 0.018461754 -0.023312924 0.051574179 -10.859367 0 885300 -10.859367 -10.859367 -3.5007331e-05 6.3215978e-06 0.00025342056 -0.00036476415 -10.859367 0 885400 -10.859367 -10.859367 0.00011789314 0.00013217116 0.00030541466 -8.3906393e-05 -10.859367 0 885500 -10.859367 -10.859367 5.0574294e-06 7.775317e-07 6.6436255e-06 7.751131e-06 -10.859367 0 885587 -10.859367 -10.859367 1.6401752e-06 2.7207701e-06 3.28857e-06 -1.0888146e-06 -10.859367 0 Loop time of 4.1986 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 = -10.859194817 -10.8593665619 -10.8593665619 Force two-norm initial, final = 0.055435 1.15834e-08 Force max component initial, final = 0.043405 8.62717e-09 Final line search alpha, max atom move = 1 8.62717e-09 Iterations, force evaluations = 698 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6904 | 3.6904 | 3.6904 | 0.0 | 87.90 Neigh | 0.0032377 | 0.0032377 | 0.0032377 | 0.0 | 0.08 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 2.91 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.03 Other | | 0.381 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 885587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885587 -10.860884 -10.860884 -2.0081295 -10.550617 10.507665 -5.9814363 -10.860884 0 885600 -10.860913 -10.860913 0.44313676 0.35447778 0.51768342 0.45724906 -10.860913 0 885700 -10.860917 -10.860917 0.0054321617 0.018174417 -0.0026266208 0.00074868845 -10.860917 0 885800 -10.860917 -10.860917 0.00063110639 0.0018704673 0.00098461848 -0.00096176663 -10.860917 0 885900 -10.860917 -10.860917 0.0075021939 0.0034151577 0.012539923 0.0065515013 -10.860917 0 885989 -10.860917 -10.860917 2.9831609e-05 -0.00079198042 0.00031059396 0.00057088128 -10.860917 0 Loop time of 2.44279 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8608842793 -10.8609172521 -10.8609172521 Force two-norm initial, final = 0.0423084 2.69999e-06 Force max component initial, final = 0.027685 2.07854e-06 Final line search alpha, max atom move = 1 2.07854e-06 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0925 | 2.0925 | 2.0925 | 0.0 | 85.66 Neigh | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.09 Comm | 0.051074 | 0.051074 | 0.051074 | 0.0 | 2.09 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.87 Other | | 0.2757 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 885989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885989 -10.860016 -10.860016 1.1828273 -11.356953 11.355224 3.5502112 -10.860016 0 886000 -10.860032 -10.860032 0.11060265 0.25254222 0.16041452 -0.081148795 -10.860032 0 886100 -10.860034 -10.860034 0.062201512 0.10566967 -0.014633022 0.09556789 -10.860034 0 886200 -10.860034 -10.860034 0.031211607 0.02287615 0.029738243 0.041020428 -10.860034 0 886300 -10.860034 -10.860034 0.0031437613 -0.011131209 -0.016170245 0.036732738 -10.860034 0 886400 -10.860034 -10.860034 -0.0011011061 -0.00028565489 0.00057881238 -0.0035964759 -10.860034 0 886500 -10.860034 -10.860034 0.00013358715 0.00042224461 0.0005014052 -0.00052288836 -10.860034 0 886600 -10.860034 -10.860034 4.719169e-06 9.7320869e-06 7.5041587e-06 -3.0787385e-06 -10.860034 0 886630 -10.860034 -10.860034 1.0434044e-05 1.0952233e-05 8.8023567e-06 1.1547544e-05 -10.860034 0 Loop time of 3.86183 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 = -10.8600158219 -10.8600344142 -10.8600344142 Force two-norm initial, final = 0.0432386 4.88766e-08 Force max component initial, final = 0.0297989 3.02983e-08 Final line search alpha, max atom move = 1 3.02983e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2829 | 3.2829 | 3.2829 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23466 | 0.23466 | 0.23466 | 0.0 | 6.08 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.56 Other | | 0.3222 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886630 -10.857336 -10.857336 3.478544 -11.418729 11.296031 10.558329 -10.857336 0 886700 -10.857405 -10.857405 0.23033524 0.29868943 0.20862211 0.18369417 -10.857405 0 886800 -10.857406 -10.857406 -0.1591051 -0.21424087 -0.17117211 -0.091902319 -10.857406 0 886900 -10.857406 -10.857406 0.023639557 0.04468729 0.10517882 -0.078947439 -10.857406 0 887000 -10.857407 -10.857407 -0.013734525 0.010658349 -0.14820637 0.096344444 -10.857407 0 887100 -10.857407 -10.857407 -0.0034920476 -0.01481488 -0.035790187 0.040128924 -10.857407 0 887200 -10.857407 -10.857407 0.00058277765 -0.0078634295 4.7554271e-05 0.0095642082 -10.857407 0 887300 -10.857407 -10.857407 0.00016010041 -0.0047322264 0.0012146029 0.0039979248 -10.857407 0 887345 -10.857407 -10.857407 0.0010249236 0.0010551939 0.00090730361 0.0011122734 -10.857407 0 Loop time of 4.31701 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 = -10.8573361532 -10.8574067208 -10.8574067208 Force two-norm initial, final = 0.0508676 5.22021e-06 Force max component initial, final = 0.0299621 2.91837e-06 Final line search alpha, max atom move = 1 2.91837e-06 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6958 | 3.6958 | 3.6958 | 0.0 | 85.61 Neigh | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.05 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 3.24 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.03 Other | | 0.4775 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 887345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887345 -10.85375 -10.85375 4.4268127 -11.313057 10.372722 14.220772 -10.85375 0 887400 -10.853861 -10.853861 0.38280492 0.28688494 0.28651436 0.57501545 -10.853861 0 887500 -10.853866 -10.853866 0.033684938 0.10065967 -0.083883943 0.084279088 -10.853866 0 887600 -10.853868 -10.853868 0.081365247 0.11790076 0.050403486 0.075791495 -10.853868 0 887700 -10.853868 -10.853868 0.00084253967 0.00084014255 0.00071251571 0.00097496077 -10.853868 0 887800 -10.853868 -10.853868 -0.0002573541 -0.00090022712 0.00092961125 -0.00080144643 -10.853868 0 887811 -10.853868 -10.853868 0.00012495177 8.9945044e-05 8.4017122e-05 0.00020089315 -10.853868 0 Loop time of 2.82497 on 1 procs for 466 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 = -10.8537502427 -10.8538680316 -10.8538680316 Force two-norm initial, final = 0.0556156 6.54394e-07 Force max component initial, final = 0.0373186 5.27148e-07 Final line search alpha, max atom move = 1 5.27148e-07 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3331 | 2.3331 | 2.3331 | 0.0 | 82.59 Neigh | 0.044537 | 0.044537 | 0.044537 | 0.0 | 1.58 Comm | 0.14726 | 0.14726 | 0.14726 | 0.0 | 5.21 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.03 Other | | 0.2989 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887811 -10.850042 -10.850042 4.6087426 -10.100698 8.90298 15.023945 -10.850042 0 887900 -10.85017 -10.85017 -0.26423571 -0.25031964 -0.086362982 -0.45602451 -10.85017 0 888000 -10.850171 -10.850171 -0.050228433 -0.0095449864 0.013585356 -0.15472567 -10.850171 0 888100 -10.850171 -10.850171 0.0053557442 0.036278258 0.0018029624 -0.022013987 -10.850171 0 888200 -10.850171 -10.850171 -0.031542684 -0.076040836 0.017636234 -0.036223449 -10.850171 0 888300 -10.850171 -10.850171 -0.00076882056 2.1040529e-05 -0.0018328518 -0.00049465037 -10.850171 0 888400 -10.850171 -10.850171 -1.3697554e-05 -1.0388971e-05 -1.5290862e-05 -1.5412827e-05 -10.850171 0 888500 -10.850171 -10.850171 -8.9279047e-06 -1.8742469e-05 1.2535203e-06 -9.2947653e-06 -10.850171 0 888600 -10.850171 -10.850171 2.0090617e-06 -1.1891369e-06 4.0004426e-06 3.2158793e-06 -10.850171 0 888700 -10.850171 -10.850171 -1.3357872e-06 -1.5054205e-06 -1.1769429e-06 -1.3249983e-06 -10.850171 0 888800 -10.850171 -10.850171 6.8948544e-07 1.0480374e-06 3.1744092e-07 7.0297799e-07 -10.850171 0 888900 -10.850171 -10.850171 -3.5486038e-08 -4.694008e-08 -1.9984712e-08 -3.9533322e-08 -10.850171 0 888903 -10.850171 -10.850171 -2.5986946e-08 -7.4226816e-09 -8.4563663e-09 -6.2081789e-08 -10.850171 0 Loop time of 6.58147 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8500415283 -10.8501706804 -10.8501706804 Force two-norm initial, final = 0.053771 1.71732e-10 Force max component initial, final = 0.0394321 1.62928e-10 Final line search alpha, max atom move = 1 1.62928e-10 Iterations, force evaluations = 1092 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.672 | 5.672 | 5.672 | 0.0 | 86.18 Neigh | 0.024772 | 0.024772 | 0.024772 | 0.0 | 0.38 Comm | 0.27926 | 0.27926 | 0.27926 | 0.0 | 4.24 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.34 Other | | 0.5825 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 888903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888903 -10.846753 -10.846753 4.3709129 -7.8696216 7.1603917 13.821969 -10.846753 0 889000 -10.846861 -10.846861 -0.037159837 -0.0181071 -0.14094233 0.04756992 -10.846861 0 889100 -10.846862 -10.846862 0.013331286 0.040163226 0.0035362847 -0.003705653 -10.846862 0 889200 -10.846862 -10.846862 0.0018234857 0.0027517592 0.0020977105 0.00062098742 -10.846862 0 889258 -10.846862 -10.846862 -1.183304e-08 9.650182e-07 -6.5999735e-07 -3.4051996e-07 -10.846862 0 Loop time of 2.16109 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8467530203 -10.8468615769 -10.8468615769 Force two-norm initial, final = 0.0465903 5.47576e-08 Force max component initial, final = 0.0362832 1.21054e-08 Final line search alpha, max atom move = 0.5 6.0527e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7841 | 1.7841 | 1.7841 | 0.0 | 82.55 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 1.09 Comm | 0.053309 | 0.053309 | 0.053309 | 0.0 | 2.47 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.98 Other | | 0.2789 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 889258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889258 -10.844211 -10.844211 3.7966201 -5.1977932 5.3142097 11.273444 -10.844211 0 889300 -10.844278 -10.844278 -0.28405819 1.182636 -0.45402924 -1.5807814 -10.844278 0 889400 -10.844283 -10.844283 0.0036645985 0.14541227 -0.093104066 -0.041314406 -10.844283 0 889500 -10.844283 -10.844283 -0.0012730996 0.016186635 -0.017495114 -0.00251082 -10.844283 0 889600 -10.844283 -10.844283 -0.00560496 -0.0026395508 -0.015710291 0.0015349619 -10.844283 0 889700 -10.844283 -10.844283 4.8856508e-05 4.2184639e-05 1.0514147e-05 9.387074e-05 -10.844283 0 889720 -10.844283 -10.844283 -0.00011968897 -1.9253538e-05 -8.3510476e-05 -0.0002563029 -10.844283 0 Loop time of 2.78647 on 1 procs for 462 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 = -10.844211064 -10.8442830006 -10.8442830006 Force two-norm initial, final = 0.0361373 7.11815e-07 Force max component initial, final = 0.0295978 6.72883e-07 Final line search alpha, max atom move = 1 6.72883e-07 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3476 | 2.3476 | 2.3476 | 0.0 | 84.25 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 0.89 Comm | 0.17971 | 0.17971 | 0.17971 | 0.0 | 6.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.03 Other | | 0.2333 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 889720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889720 -10.842583 -10.842583 2.838421 -2.6697108 3.4465625 7.7384113 -10.842583 0 889800 -10.842616 -10.842616 0.13067278 -0.056047898 0.3347525 0.11331373 -10.842616 0 889900 -10.842617 -10.842617 0.047709325 0.13567456 -0.055455238 0.062908654 -10.842617 0 890000 -10.842617 -10.842617 -0.026351258 -0.038367336 -0.017564762 -0.023121675 -10.842617 0 890100 -10.842617 -10.842617 0.00074258231 0.0048458772 -0.0019848806 -0.00063324963 -10.842617 0 890200 -10.842617 -10.842617 0.0009720035 0.0012592881 0.00080949097 0.0008472314 -10.842617 0 890300 -10.842617 -10.842617 0.00028486047 -0.0004417316 -5.009973e-05 0.0013464127 -10.842617 0 890383 -10.842617 -10.842617 1.0120415e-05 2.313057e-06 6.2940569e-05 -3.4892381e-05 -10.842617 0 Loop time of 3.98651 on 1 procs for 663 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 = -10.8425829005 -10.8426173913 -10.8426173913 Force two-norm initial, final = 0.0238193 2.13551e-07 Force max component initial, final = 0.0203196 1.65283e-07 Final line search alpha, max atom move = 1 1.65283e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4411 | 3.4411 | 3.4411 | 0.0 | 86.32 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.60 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 3.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.03 Other | | 0.3821 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 890383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890383 -10.84193 -10.84193 1.4235884 -0.79470832 1.5798553 3.4856181 -10.84193 0 890400 -10.841937 -10.841937 -0.081891938 -0.07045592 -0.084062353 -0.091157541 -10.841937 0 890500 -10.841938 -10.841938 -0.064007472 -0.18704842 -0.0024296818 -0.002544316 -10.841938 0 890600 -10.841938 -10.841938 -0.026802996 0.004754489 -0.032301585 -0.052861893 -10.841938 0 890700 -10.841938 -10.841938 -0.0081097653 -0.013565728 -0.0085332667 -0.0022303012 -10.841938 0 890800 -10.841938 -10.841938 -0.0037223309 -0.006605125 -0.0068699833 0.0023081156 -10.841938 0 890900 -10.841938 -10.841938 -9.6640526e-05 -5.5375784e-05 -0.00024716855 1.2622756e-05 -10.841938 0 891000 -10.841938 -10.841938 -1.596927e-06 1.2858852e-07 -1.6557544e-06 -3.2636151e-06 -10.841938 0 891100 -10.841938 -10.841938 1.3304593e-07 4.0867738e-07 -7.1234304e-08 6.1694702e-08 -10.841938 0 891200 -10.841938 -10.841938 1.1015295e-08 2.2542054e-08 1.2844875e-07 -1.1794492e-07 -10.841938 0 891262 -10.841938 -10.841938 1.687739e-09 -3.404835e-09 1.1429354e-08 -2.9613024e-09 -10.841938 0 Loop time of 5.28264 on 1 procs for 879 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 = -10.8419302271 -10.8419384463 -10.8419384463 Force two-norm initial, final = 0.0105375 3.32065e-11 Force max component initial, final = 0.00915352 3.00157e-11 Final line search alpha, max atom move = 1 3.00157e-11 Iterations, force evaluations = 879 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5855 | 4.5855 | 4.5855 | 0.0 | 86.80 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.43 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 2.75 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0017543 | 0.0017543 | 0.0017543 | 0.0 | 0.03 Other | | 0.5271 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 891262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891262 -10.842253 -10.842253 -0.41204829 0.09351197 -0.31732617 -1.0123307 -10.842253 0 891300 -10.842254 -10.842254 -0.013107125 -0.01343078 0.088512252 -0.11440285 -10.842254 0 891400 -10.842255 -10.842255 -0.013414363 -0.036999825 -0.029116149 0.025872887 -10.842255 0 891500 -10.842255 -10.842255 -0.0013864021 -0.0028936352 -0.0023793129 0.0011137418 -10.842255 0 891600 -10.842255 -10.842255 -0.00087429503 -0.0012152832 -0.0011198349 -0.00028776705 -10.842255 0 891700 -10.842255 -10.842255 -0.00062161606 -0.00038438818 -0.00039870939 -0.0010817506 -10.842255 0 891800 -10.842255 -10.842255 4.5850653e-05 6.9057252e-05 6.3896191e-05 4.5985171e-06 -10.842255 0 891850 -10.842255 -10.842255 -5.7812635e-05 -6.7281202e-05 -6.3019923e-05 -4.3136781e-05 -10.842255 0 Loop time of 3.51349 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 = -10.8422533038 -10.8422545222 -10.8422545222 Force two-norm initial, final = 0.00293385 2.79433e-07 Force max component initial, final = 0.0026586 1.76692e-07 Final line search alpha, max atom move = 1 1.76692e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9181 | 2.9181 | 2.9181 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 3.49 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.4714 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891850 -10.84352 -10.84352 -1.9645497 1.3472047 -2.1487299 -5.092124 -10.84352 0 891900 -10.843534 -10.843534 -0.16242658 0.087589124 -0.25858038 -0.31628847 -10.843534 0 892000 -10.843535 -10.843535 -0.016636876 -0.018576558 -0.11409284 0.082758775 -10.843535 0 892100 -10.843535 -10.843535 0.019097675 0.026063492 -0.00072170621 0.031951238 -10.843535 0 892200 -10.843535 -10.843535 0.0013043092 0.0057392142 0.0041008102 -0.0059270969 -10.843535 0 892300 -10.843535 -10.843535 -0.0010190907 -0.0017944935 -0.0019969148 0.0007341363 -10.843535 0 892400 -10.843535 -10.843535 0.0016264384 -0.00013343215 0.00065593997 0.0043568074 -10.843535 0 892500 -10.843535 -10.843535 0.00061993352 0.00087732029 0.00093643715 4.6043118e-05 -10.843535 0 892546 -10.843535 -10.843535 -4.1682885e-07 0.00010552071 0.00013096907 -0.00023774027 -10.843535 0 Loop time of 4.15211 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 = -10.8435202519 -10.8435351782 -10.8435351782 Force two-norm initial, final = 0.0152607 7.72647e-07 Force max component initial, final = 0.0133728 6.24353e-07 Final line search alpha, max atom move = 1 6.24353e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4448 | 3.4448 | 3.4448 | 0.0 | 82.96 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.44 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 4.03 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.042108 | 0.042108 | 0.042108 | 0.0 | 1.01 Other | | 0.4791 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 892546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892546 -10.845667 -10.845667 -3.0110096 3.4453821 -3.8784819 -8.599929 -10.845667 0 892600 -10.845708 -10.845708 0.0083012282 -0.20738649 -0.016567037 0.24885722 -10.845708 0 892700 -10.845711 -10.845711 0.088001625 0.099321625 0.13134017 0.033343083 -10.845711 0 892800 -10.845711 -10.845711 0.026043975 0.046640632 -0.0053866624 0.036877955 -10.845711 0 892900 -10.845711 -10.845711 -0.00062785104 -0.0014887984 -0.00072350654 0.00032875184 -10.845711 0 893000 -10.845711 -10.845711 -0.00084601865 -0.0040227197 0.0037655869 -0.0022809231 -10.845711 0 893100 -10.845711 -10.845711 -0.00010261601 -0.00034100169 0.0003298175 -0.00029666382 -10.845711 0 893200 -10.845711 -10.845711 0.00012072247 5.3030958e-05 0.00022978993 7.9346533e-05 -10.845711 0 893238 -10.845711 -10.845711 -0.00025181803 -0.00032693344 -0.00020195393 -0.00022656672 -10.845711 0 Loop time of 4.17712 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 = -10.8456674675 -10.8457109595 -10.8457109595 Force two-norm initial, final = 0.0269061 1.17317e-06 Force max component initial, final = 0.0225834 8.58377e-07 Final line search alpha, max atom move = 1 8.58377e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7566 | 3.7566 | 3.7566 | 0.0 | 89.93 Neigh | 0.0053999 | 0.0053999 | 0.0053999 | 0.0 | 0.13 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 2.45 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.03 Other | | 0.3111 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 893238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893238 -10.848576 -10.848576 -3.7820973 5.7588157 -5.5592804 -11.545827 -10.848576 0 893300 -10.84865 -10.84865 -0.19397361 0.060537657 -0.74297385 0.10051537 -10.84865 0 893400 -10.848654 -10.848654 -0.32475432 0.021572159 -0.23946147 -0.75637364 -10.848654 0 893500 -10.848655 -10.848655 -0.0010160192 0.10224437 -0.02315149 -0.082140937 -10.848655 0 893600 -10.848656 -10.848656 -0.0080638593 0.016157286 0.024548875 -0.064897739 -10.848656 0 893700 -10.848656 -10.848656 0.010099685 0.013707254 0.01257385 0.0040179521 -10.848656 0 893800 -10.848656 -10.848656 0.0017694753 -0.00019653508 -0.0007970688 0.0063020297 -10.848656 0 893900 -10.848656 -10.848656 -0.002798692 -0.004136935 -0.0038223383 -0.0004368027 -10.848656 0 894000 -10.848656 -10.848656 -7.4165259e-05 4.9654234e-05 -0.00048311988 0.00021096987 -10.848656 0 894100 -10.848656 -10.848656 4.6652096e-06 3.7507842e-06 1.138108e-05 -1.1362351e-06 -10.848656 0 894200 -10.848656 -10.848656 -2.4753182e-07 -2.3971132e-07 -2.9154385e-07 -2.1134031e-07 -10.848656 0 894300 -10.848656 -10.848656 -4.8713773e-11 -7.5912593e-11 1.8495964e-10 -2.5518836e-10 -10.848656 0 894301 -10.848656 -10.848656 -4.8713773e-11 -7.5912593e-11 1.8495964e-10 -2.5518836e-10 -10.848656 0 Loop time of 6.37283 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8485760813 -10.8486557152 -10.8486557152 Force two-norm initial, final = 0.0375764 1.10244e-11 Force max component initial, final = 0.0303159 3.12102e-12 Final line search alpha, max atom move = 0.5 1.56051e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3825 | 5.3825 | 5.3825 | 0.0 | 84.46 Neigh | 0.0032716 | 0.0032716 | 0.0032716 | 0.0 | 0.05 Comm | 0.19667 | 0.19667 | 0.19667 | 0.0 | 3.09 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.35 Other | | 0.7675 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 894301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894301 -10.85204 -10.85204 -4.3308806 7.9205493 -7.193935 -13.719256 -10.85204 0 894400 -10.852151 -10.852151 -0.22815388 -0.098975054 -0.42931864 -0.15616794 -10.852151 0 894500 -10.852153 -10.852153 -0.011449804 -0.050929033 -0.093568582 0.1101482 -10.852153 0 894600 -10.852153 -10.852153 0.074994689 0.071808905 -0.049710544 0.20288571 -10.852153 0 894700 -10.852153 -10.852153 0.012602961 0.012508265 0.013869909 0.011430708 -10.852153 0 894800 -10.852153 -10.852153 -0.0089537464 -0.0094431861 -0.0088937811 -0.0085242721 -10.852153 0 894900 -10.852153 -10.852153 3.520102e-05 2.4754833e-05 2.2633811e-05 5.8214415e-05 -10.852153 0 895000 -10.852153 -10.852153 -3.9103451e-06 3.9241305e-07 6.4649057e-07 -1.2769939e-05 -10.852153 0 895007 -10.852153 -10.852153 -4.5535333e-10 8.04137e-08 -7.8153575e-08 -3.6261857e-09 -10.852153 0 Loop time of 4.24293 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8520403064 -10.8521531832 -10.8521531832 Force two-norm initial, final = 0.0464462 1.66133e-09 Force max component initial, final = 0.0360177 3.99471e-10 Final line search alpha, max atom move = 0.5 1.99736e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6385 | 3.6385 | 3.6385 | 0.0 | 85.75 Neigh | 0.023673 | 0.023673 | 0.023673 | 0.0 | 0.56 Comm | 0.18841 | 0.18841 | 0.18841 | 0.0 | 4.44 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.51 Other | | 0.3703 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 895007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895007 -10.855717 -10.855717 -4.5620042 9.6010913 -8.7325642 -14.55454 -10.855717 0 895100 -10.855843 -10.855843 -0.19658981 -0.20075886 -0.38212048 -0.0068901041 -10.855843 0 895200 -10.855843 -10.855843 -0.015048067 0.023992342 0.015267923 -0.084404466 -10.855843 0 895300 -10.855844 -10.855844 -0.051100838 0.1054567 -0.14897779 -0.10978142 -10.855844 0 895400 -10.855844 -10.855844 0.0022188829 0.0023755825 -0.005851643 0.010132709 -10.855844 0 895500 -10.855844 -10.855844 0.0017116148 0.0019837553 0.0018764611 0.0012746279 -10.855844 0 895600 -10.855844 -10.855844 -1.0764667e-05 3.6065847e-05 -1.6175322e-05 -5.2184526e-05 -10.855844 0 895700 -10.855844 -10.855844 -5.7507412e-06 -6.912995e-06 -5.4198835e-06 -4.919345e-06 -10.855844 0 895743 -10.855844 -10.855844 3.0832877e-06 5.0312353e-07 5.1046799e-06 3.6420596e-06 -10.855844 0 Loop time of 4.43201 on 1 procs for 736 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8557166245 -10.8558436745 -10.8558436745 Force two-norm initial, final = 0.0519408 1.87489e-08 Force max component initial, final = 0.0382046 1.33991e-08 Final line search alpha, max atom move = 0.5 6.69957e-09 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7722 | 3.7722 | 3.7722 | 0.0 | 85.11 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 1.04 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 2.44 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.04 Other | | 0.5037 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 895743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895743 -10.859055 -10.859055 -4.2367296 10.459138 -10.045238 -13.124088 -10.859055 0 895800 -10.859153 -10.859153 0.47809812 0.12581419 0.79476859 0.5137116 -10.859153 0 895900 -10.859158 -10.859158 -0.1182323 -0.59512932 -0.12984561 0.37027802 -10.859158 0 896000 -10.85916 -10.85916 0.13235533 0.14374365 0.055875555 0.19744679 -10.85916 0 896100 -10.85916 -10.85916 0.014023656 0.015293648 -0.26617328 0.2929506 -10.85916 0 896200 -10.85916 -10.85916 0.017139576 -0.0010168869 0.039726925 0.012708692 -10.85916 0 896300 -10.85916 -10.85916 -0.002884665 0.0015326576 -0.0075597464 -0.0026269063 -10.85916 0 896400 -10.85916 -10.85916 0.0007632992 -0.0090354294 0.0044757328 0.0068495942 -10.85916 0 896500 -10.85916 -10.85916 -0.0076714461 -0.0036602206 -0.013146454 -0.0062076638 -10.85916 0 896600 -10.85916 -10.85916 -0.00028050481 -0.0018421882 0.0013260681 -0.00032539428 -10.85916 0 896700 -10.85916 -10.85916 0.0002676828 0.00067974273 -0.00018943052 0.00031273619 -10.85916 0 896800 -10.85916 -10.85916 5.5831532e-07 4.051061e-07 5.2454843e-07 7.4529143e-07 -10.85916 0 896805 -10.85916 -10.85916 3.6310178e-09 -2.1298845e-06 2.9571433e-06 -8.1636577e-07 -10.85916 0 Loop time of 6.35332 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8590548262 -10.8591604569 -10.8591604569 Force two-norm initial, final = 0.051941 1.34961e-08 Force max component initial, final = 0.0344441 7.76135e-09 Final line search alpha, max atom move = 0.5 3.88068e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1022 | 5.1022 | 5.1022 | 0.0 | 80.31 Neigh | 0.040966 | 0.040966 | 0.040966 | 0.0 | 0.64 Comm | 0.30261 | 0.30261 | 0.30261 | 0.0 | 4.76 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.01 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.03 Other | | 0.905 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 896805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896805 -10.861277 -10.861277 -2.9252681 10.781719 -10.906576 -8.650948 -10.861277 0 896900 -10.861329 -10.861329 0.044501678 0.16764328 0.03873567 -0.072873917 -10.861329 0 897000 -10.861329 -10.861329 -0.0027274664 -0.044345998 0.03033754 0.0058260584 -10.861329 0 897100 -10.861329 -10.861329 0.00053944339 -0.0033437569 0.0033621694 0.0015999177 -10.861329 0 897200 -10.861329 -10.861329 -0.00017326416 -0.00022142511 -0.00026078476 -3.7582614e-05 -10.861329 0 897235 -10.861329 -10.861329 0.00044039802 0.00054089562 0.00050285582 0.00027744261 -10.861329 0 Loop time of 2.58204 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 = -10.8612772039 -10.8613294499 -10.8613294499 Force two-norm initial, final = 0.0465138 2.07443e-06 Force max component initial, final = 0.02862 1.41882e-06 Final line search alpha, max atom move = 1 1.41882e-06 Iterations, force evaluations = 430 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1168 | 2.1168 | 2.1168 | 0.0 | 81.98 Neigh | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.80 Comm | 0.1456 | 0.1456 | 0.1456 | 0.0 | 5.64 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.03 Other | | 0.2981 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 897235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897235 -10.861524 -10.861524 -0.25856845 11.106242 -11.06965 -0.81229748 -10.861524 0 897300 -10.861536 -10.861536 -0.24032613 -0.3190042 -0.28083266 -0.12114153 -10.861536 0 897400 -10.861536 -10.861536 -0.02655873 -0.025196189 -0.0098071943 -0.044672807 -10.861536 0 897500 -10.861537 -10.861537 0.051822445 0.067708665 0.029927166 0.057831504 -10.861537 0 897600 -10.861537 -10.861537 0.0025024934 0.0043492387 -0.0010679187 0.0042261603 -10.861537 0 897700 -10.861537 -10.861537 -0.0055490141 -0.0054871337 -0.0021056649 -0.0090542437 -10.861537 0 897800 -10.861537 -10.861537 0.0055670974 0.0010416734 0.0068931277 0.008766491 -10.861537 0 897900 -10.861537 -10.861537 -0.003376696 -0.0022199069 -0.0046816242 -0.0032285569 -10.861537 0 898000 -10.861537 -10.861537 0.00049963568 0.00024037772 0.00077906623 0.00047946308 -10.861537 0 898014 -10.861537 -10.861537 -0.00015912411 -0.00018078518 -6.6688476e-05 -0.00022989868 -10.861537 0 Loop time of 4.63579 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 = -10.861524017 -10.8615365176 -10.8615365176 Force two-norm initial, final = 0.0412344 9.01738e-07 Force max component initial, final = 0.0291411 6.03222e-07 Final line search alpha, max atom move = 1 6.03222e-07 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.877 | 3.877 | 3.877 | 0.0 | 83.63 Neigh | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.47 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 5.26 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.47 Other | | 0.4712 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 898014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898014 -10.859114 -10.859114 3.3245005 10.584474 -10.472535 9.8615621 -10.859114 0 898100 -10.859178 -10.859178 0.28620811 0.29741097 0.42813351 0.13307985 -10.859178 0 898200 -10.859179 -10.859179 0.078314545 -0.061666265 0.11589598 0.18071392 -10.859179 0 898300 -10.859179 -10.859179 0.097501794 0.05177263 0.12640651 0.11432625 -10.859179 0 898400 -10.85918 -10.85918 -0.044589589 -0.023059228 0.071644005 -0.18235354 -10.85918 0 898500 -10.85918 -10.85918 0.0020397316 0.0017226892 0.003054428 0.0013420777 -10.85918 0 898600 -10.85918 -10.85918 -0.00013762304 -0.0001129997 -0.00035136208 5.1492647e-05 -10.85918 0 898700 -10.85918 -10.85918 9.894796e-05 0.00014516343 0.00039733146 -0.000245651 -10.85918 0 898720 -10.85918 -10.85918 -6.5062979e-09 -1.2463397e-06 1.0394288e-06 1.8739203e-07 -10.85918 0 Loop time of 4.21883 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8591141269 -10.8591795724 -10.8591795724 Force two-norm initial, final = 0.0472865 5.45339e-08 Force max component initial, final = 0.0277718 1.27528e-08 Final line search alpha, max atom move = 0.5 6.37641e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7993 | 3.7993 | 3.7993 | 0.0 | 90.06 Neigh | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.46 Comm | 0.082139 | 0.082139 | 0.082139 | 0.0 | 1.95 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.3163 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 898720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898720 -10.85386 -10.85386 7.2054716 8.9684162 -9.2465454 21.894544 -10.85386 0 898800 -10.854121 -10.854121 0.1731138 -0.040780725 0.88919779 -0.32907567 -10.854121 0 898900 -10.854122 -10.854122 -0.022022553 0.037725063 -0.026505066 -0.077287657 -10.854122 0 899000 -10.854122 -10.854122 -0.0065739918 0.0014099335 -0.022137914 0.0010060055 -10.854122 0 899100 -10.854122 -10.854122 0.00059877373 -0.00067559841 0.0039849445 -0.0015130249 -10.854122 0 899200 -10.854122 -10.854122 0.0015659316 0.0013781595 0.0014936239 0.0018260114 -10.854122 0 899300 -10.854122 -10.854122 -0.00026647425 -0.00030706874 -0.00016098524 -0.00033136877 -10.854122 0 899398 -10.854122 -10.854122 -1.754607e-05 1.0980764e-05 -1.6025804e-06 -6.2016392e-05 -10.854122 0 Loop time of 4.07624 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 = -10.8538599699 -10.8541216443 -10.8541216443 Force two-norm initial, final = 0.0680022 2.40786e-07 Force max component initial, final = 0.0574535 1.6272e-07 Final line search alpha, max atom move = 1 1.6272e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.655 | 3.655 | 3.655 | 0.0 | 89.67 Neigh | 0.028938 | 0.028938 | 0.028938 | 0.0 | 0.71 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 3.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.03 Other | | 0.2684 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899398 -10.846212 -10.846212 10.655327 6.5215806 -7.5399249 32.984326 -10.846212 0 899400 -10.846244 -10.846244 0.65420247 2.1345532 3.2531857 -3.4251315 -10.846244 0 899500 -10.846766 -10.846766 -0.064137966 0.074570681 0.052751947 -0.31973653 -10.846766 0 899600 -10.846767 -10.846767 0.021972245 -0.089888069 0.072356257 0.083448548 -10.846767 0 899700 -10.846768 -10.846768 -0.10061813 -0.070065199 -0.16942342 -0.062365772 -10.846768 0 899800 -10.846768 -10.846768 0.051918686 -0.017689702 0.018539532 0.15490623 -10.846768 0 899900 -10.846768 -10.846768 0.0042917802 0.0086258661 0.01846243 -0.014212955 -10.846768 0 899983 -10.846768 -10.846768 -3.813763e-05 1.8229623e-05 0.00013776442 -0.00027040693 -10.846768 0 Loop time of 3.53771 on 1 procs for 585 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 = -10.8462121498 -10.8467678164 -10.8467678164 Force two-norm initial, final = 0.0926291 8.68015e-07 Force max component initial, final = 0.0865747 7.0964e-07 Final line search alpha, max atom move = 1 7.0964e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2176 | 3.2176 | 3.2176 | 0.0 | 90.95 Neigh | 0.070926 | 0.070926 | 0.070926 | 0.0 | 2.00 Comm | 0.062267 | 0.062267 | 0.062267 | 0.0 | 1.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.03 Other | | 0.1856 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 899983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899983 -10.837048 -10.837048 13.009596 3.6400677 -5.7746102 41.163331 -10.837048 0 900000 -10.83777 -10.83777 -4.3356386 6.3299861 -1.4568525 -17.880049 -10.83777 0 900100 -10.837878 -10.837878 -0.088953172 0.50355677 -0.35959781 -0.41081847 -10.837878 0 900200 -10.837879 -10.837879 -0.034557468 -0.05548996 -0.03175981 -0.016422633 -10.837879 0 900300 -10.837879 -10.837879 -0.00042131027 -0.00057562855 -0.00051856125 -0.00016974102 -10.837879 0 900348 -10.837879 -10.837879 -1.3738619e-06 -1.0930962e-05 1.6063564e-05 -9.2541875e-06 -10.837879 0 Loop time of 2.23968 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8370478565 -10.8378785503 -10.8378785503 Force two-norm initial, final = 0.112319 4.7769e-07 Force max component initial, final = 0.108081 1.09611e-07 Final line search alpha, max atom move = 0.5 5.48056e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.879 | 1.879 | 1.879 | 0.0 | 83.90 Neigh | 0.049557 | 0.049557 | 0.049557 | 0.0 | 2.21 Comm | 0.095514 | 0.095514 | 0.095514 | 0.0 | 4.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.03 Other | | 0.2147 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 900348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900348 -10.827301 -10.827301 14.342112 1.0952757 -4.1231257 46.054185 -10.827301 0 900400 -10.828283 -10.828283 1.2362741 -2.2181012 2.8574145 3.069509 -10.828283 0 900500 -10.828305 -10.828305 0.0067586878 -0.084972572 -0.033380782 0.13862942 -10.828305 0 900600 -10.828305 -10.828305 -0.028388871 0.13685378 0.072309765 -0.29433016 -10.828305 0 900700 -10.828305 -10.828305 -0.0040350801 -0.005602233 -0.0078309342 0.0013279268 -10.828305 0 900800 -10.828305 -10.828305 -0.0028167202 -0.001669704 0.0063138522 -0.013094309 -10.828305 0 900900 -10.828305 -10.828305 0.00255666 0.0064923597 0.0042596614 -0.0030820412 -10.828305 0 901000 -10.828305 -10.828305 0.00018786734 0.00021552143 0.00018705835 0.00016102225 -10.828305 0 901022 -10.828305 -10.828305 0.00010624291 0.00014981764 0.00010634372 6.2567382e-05 -10.828305 0 Loop time of 4.11546 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 = -10.8273010128 -10.8283050791 -10.8283050791 Force two-norm initial, final = 0.124515 5.16706e-07 Force max component initial, final = 0.120977 3.93805e-07 Final line search alpha, max atom move = 1 3.93805e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5722 | 3.5722 | 3.5722 | 0.0 | 86.80 Neigh | 0.10983 | 0.10983 | 0.10983 | 0.0 | 2.67 Comm | 0.086067 | 0.086067 | 0.086067 | 0.0 | 2.09 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.53 Other | | 0.3254 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 901022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901022 -10.817746 -10.817746 14.808958 -0.68459312 -2.7316378 47.843104 -10.817746 0 901100 -10.818775 -10.818775 0.92081907 2.4891183 0.086893146 0.18644573 -10.818775 0 901200 -10.818794 -10.818794 0.10820498 0.31020665 0.048183025 -0.033774742 -10.818794 0 901300 -10.818796 -10.818796 0.11779502 0.23657748 0.20153289 -0.08472531 -10.818796 0 901400 -10.818796 -10.818796 0.032061847 0.056389839 -0.0048011951 0.044596898 -10.818796 0 901500 -10.818797 -10.818797 0.0013482807 0.0040294311 -0.0047047644 0.0047201755 -10.818797 0 901600 -10.818797 -10.818797 -0.00019579555 -0.00082810388 0.00010966789 0.00013104935 -10.818797 0 901625 -10.818797 -10.818797 -0.00010263579 -0.00022505023 -0.00018112099 9.8263842e-05 -10.818797 0 Loop time of 3.70334 on 1 procs for 603 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 = -10.8177458611 -10.8187965311 -10.8187965311 Force two-norm initial, final = 0.128962 8.20051e-07 Force max component initial, final = 0.125742 5.919e-07 Final line search alpha, max atom move = 1 5.919e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1943 | 3.1943 | 3.1943 | 0.0 | 86.26 Neigh | 0.073112 | 0.073112 | 0.073112 | 0.0 | 1.97 Comm | 0.19811 | 0.19811 | 0.19811 | 0.0 | 5.35 Output | 0.04104 | 0.04104 | 0.04104 | 0.0 | 1.11 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.1956 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 901625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901625 -10.808914 -10.808914 14.532553 -1.6831985 -1.6592405 46.940098 -10.808914 0 901700 -10.809887 -10.809887 -1.0805763 -0.65233184 -1.8998499 -0.68954735 -10.809887 0 901800 -10.809902 -10.809902 0.0090174632 0.12920387 -0.11668292 0.014531438 -10.809902 0 901900 -10.809902 -10.809902 0.0029049696 0.0088205331 -0.083209141 0.083103517 -10.809902 0 902000 -10.809902 -10.809902 0.00086373218 0.0093596414 -0.0067924416 2.3996719e-05 -10.809902 0 902100 -10.809902 -10.809902 0.015097612 0.007787412 0.029023226 0.008482199 -10.809902 0 902200 -10.809902 -10.809902 9.7726032e-06 6.2217099e-05 -5.1025271e-05 1.8125981e-05 -10.809902 0 902300 -10.809902 -10.809902 -0.00014306365 -9.8915793e-05 -0.00011967658 -0.00021059857 -10.809902 0 902400 -10.809902 -10.809902 -1.3654322e-05 -8.4971013e-06 -1.5275455e-05 -1.7190411e-05 -10.809902 0 902500 -10.809902 -10.809902 -5.9758184e-08 -3.9788905e-07 4.1056186e-07 -1.9194736e-07 -10.809902 0 902600 -10.809902 -10.809902 1.1494937e-06 1.0222101e-06 1.7341632e-06 6.9210789e-07 -10.809902 0 902682 -10.809902 -10.809902 -8.2726288e-10 -7.1932503e-09 2.0272516e-09 2.68421e-09 -10.809902 0 Loop time of 6.39346 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8089137031 -10.8099022436 -10.8099022436 Force two-norm initial, final = 0.126392 2.5964e-10 Force max component initial, final = 0.123439 6.04266e-11 Final line search alpha, max atom move = 0.5 3.02133e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4822 | 5.4822 | 5.4822 | 0.0 | 85.75 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 1.80 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 1.57 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0021393 | 0.0021393 | 0.0021393 | 0.0 | 0.03 Other | | 0.6934 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 25 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 : 902682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902682 -10.801098 -10.801098 13.562888 -2.1885454 -0.94283442 43.820043 -10.801098 0 902700 -10.801832 -10.801832 -3.8187292 0.28220194 -9.4172996 -2.3210899 -10.801832 0 902800 -10.801946 -10.801946 -1.0552996 -1.5457069 -0.42814051 -1.1920512 -10.801946 0 902900 -10.801948 -10.801948 -0.0055292453 0.0088421018 0.00022713597 -0.025656974 -10.801948 0 903000 -10.801948 -10.801948 -0.0044823397 -0.004633489 -0.0084315478 -0.00038198217 -10.801948 0 903037 -10.801948 -10.801948 -1.4321315e-06 -1.8055133e-06 -2.4731331e-06 -1.7748087e-08 -10.801948 0 Loop time of 2.24406 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8010980912 -10.8019484872 -10.8019484872 Force two-norm initial, final = 0.117961 2.06816e-07 Force max component initial, final = 0.115303 5.74954e-08 Final line search alpha, max atom move = 0.5 2.87477e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 77.30 Neigh | 0.06013 | 0.06013 | 0.06013 | 0.0 | 2.68 Comm | 0.1488 | 0.1488 | 0.1488 | 0.0 | 6.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.021121 | 0.021121 | 0.021121 | 0.0 | 0.94 Other | | 0.2791 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 903037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903037 -10.802533 -10.802533 -0.94227116 -0.16035377 0.36719026 -3.03365 -10.802533 0 903100 -10.802537 -10.802537 -0.048107432 -0.080696315 -0.022867343 -0.040758639 -10.802537 0 903200 -10.802537 -10.802537 0.021532454 -0.0083380871 0.024262808 0.04867264 -10.802537 0 903300 -10.802537 -10.802537 -4.1330427e-05 -0.0016221509 0.0026501132 -0.0011519536 -10.802537 0 903392 -10.802537 -10.802537 -7.2839046e-07 -3.5163515e-06 -1.420665e-06 2.7518452e-06 -10.802537 0 Loop time of 2.12038 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8025326694 -10.8025373952 -10.8025373952 Force two-norm initial, final = 0.00822939 3.27075e-07 Force max component initial, final = 0.00798699 7.37136e-08 Final line search alpha, max atom move = 0.5 3.68568e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 81.93 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.05 Comm | 0.085979 | 0.085979 | 0.085979 | 0.0 | 4.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.03 Other | | 0.2952 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903392 -10.794968 -10.794968 11.859733 -2.7859672 -0.48033529 38.8455 -10.794968 0 903400 -10.795418 -10.795418 -5.0588884 -11.320555 -6.1967242 2.3406138 -10.795418 0 903500 -10.795626 -10.795626 0.62185885 -0.065217369 1.3345421 0.59625182 -10.795626 0 903600 -10.795637 -10.795637 0.051536432 0.31983912 0.11070611 -0.27593594 -10.795637 0 903700 -10.795638 -10.795638 0.072922524 0.10298941 0.0026556702 0.11312249 -10.795638 0 903800 -10.795638 -10.795638 0.16819692 0.24515508 0.18438502 0.075050671 -10.795638 0 903900 -10.795638 -10.795638 -0.011552999 0.010670747 0.047803116 -0.093132858 -10.795638 0 904000 -10.795638 -10.795638 -0.0016784181 -9.8004315e-05 0.01229599 -0.01723324 -10.795638 0 904100 -10.795638 -10.795638 0.0035581605 0.0033323974 0.0048617133 0.0024803708 -10.795638 0 904200 -10.795638 -10.795638 8.5683147e-05 0.00050957271 0.00087141268 -0.001123936 -10.795638 0 Loop time of 4.9516 on 1 procs for 808 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 = -10.7949679225 -10.7956380084 -10.7956380084 Force two-norm initial, final = 0.104676 3.99756e-06 Force max component initial, final = 0.102268 2.95891e-06 Final line search alpha, max atom move = 1 2.95891e-06 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1454 | 4.1454 | 4.1454 | 0.0 | 83.72 Neigh | 0.11546 | 0.11546 | 0.11546 | 0.0 | 2.33 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 2.18 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.44 Other | | 0.5607 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904200 -10.789296 -10.789296 9.7796658 -3.4174072 -0.22352035 32.979925 -10.789296 0 904300 -10.789782 -10.789782 0.31628062 0.86306186 -0.34555589 0.43133589 -10.789782 0 904400 -10.789787 -10.789787 0.055380758 -0.094155647 0.17126188 0.089036042 -10.789787 0 904500 -10.789787 -10.789787 0.041564818 -0.056175718 0.12039192 0.060478251 -10.789787 0 904600 -10.789787 -10.789787 -0.018558502 -0.0223988 -0.020264115 -0.013012592 -10.789787 0 904700 -10.789787 -10.789787 0.001748481 0.0010446296 -0.00082005973 0.0050208731 -10.789787 0 904800 -10.789787 -10.789787 -6.4751822e-06 -5.4141286e-06 -1.9121034e-06 -1.2099314e-05 -10.789787 0 904900 -10.789787 -10.789787 7.4378852e-07 3.6057895e-07 -1.6166779e-06 3.4874645e-06 -10.789787 0 904906 -10.789787 -10.789787 1.4646443e-09 -5.0207741e-08 4.8727826e-08 5.8738479e-09 -10.789787 0 Loop time of 4.27104 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7892962152 -10.7897874792 -10.7897874792 Force two-norm initial, final = 0.0891368 7.61824e-10 Force max component initial, final = 0.0868714 1.8747e-10 Final line search alpha, max atom move = 0.5 9.37352e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5717 | 3.5717 | 3.5717 | 0.0 | 83.63 Neigh | 0.073156 | 0.073156 | 0.073156 | 0.0 | 1.71 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 3.37 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.03 Other | | 0.4804 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 904906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904906 -10.784605 -10.784605 8.0138682 -3.2549624 0.054731508 27.241836 -10.784605 0 905000 -10.784946 -10.784946 -0.092724233 -0.031779946 -0.26674408 0.020351326 -10.784946 0 905100 -10.784948 -10.784948 0.021960233 0.10329668 -0.00069959163 -0.03671639 -10.784948 0 905200 -10.784948 -10.784948 -0.03877296 -0.057777539 -0.027481122 -0.03106022 -10.784948 0 905300 -10.784948 -10.784948 -0.0011369943 -0.00091152672 -0.0013165273 -0.0011829289 -10.784948 0 905400 -10.784948 -10.784948 -0.0001259937 -0.00015207345 -0.00010897371 -0.00011693394 -10.784948 0 905500 -10.784948 -10.784948 -2.2241034e-06 -1.9501122e-06 -3.0177538e-06 -1.7044441e-06 -10.784948 0 905600 -10.784948 -10.784948 -3.3681354e-07 -5.6837646e-07 -2.8129995e-07 -1.6076422e-07 -10.784948 0 905614 -10.784948 -10.784948 -8.399146e-07 -8.4616189e-07 -9.0681738e-07 -7.6676453e-07 -10.784948 0 Loop time of 4.25955 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 = -10.7846051418 -10.7849479155 -10.7849479155 Force two-norm initial, final = 0.073779 3.89281e-09 Force max component initial, final = 0.0717894 2.3905e-09 Final line search alpha, max atom move = 1 2.3905e-09 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5685 | 3.5685 | 3.5685 | 0.0 | 83.78 Neigh | 0.065701 | 0.065701 | 0.065701 | 0.0 | 1.54 Comm | 0.082604 | 0.082604 | 0.082604 | 0.0 | 1.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.03 Other | | 0.5411 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905614 -10.780865 -10.780865 6.6213098 -2.3987537 0.33212335 21.93056 -10.780865 0 905700 -10.781082 -10.781082 -0.45245064 -0.3434393 -0.51573411 -0.4981785 -10.781082 0 905800 -10.781087 -10.781087 0.14951665 -0.045032492 0.19760784 0.2959746 -10.781087 0 905900 -10.78109 -10.78109 -0.052698164 0.074235252 0.065638247 -0.29796799 -10.78109 0 906000 -10.781092 -10.781092 -0.045582687 -0.19717334 -0.24995757 0.31038285 -10.781092 0 906100 -10.781092 -10.781092 0.054536107 0.03017391 -0.00853232 0.14196673 -10.781092 0 906200 -10.781092 -10.781092 0.0037612594 0.0051415777 0.0056882163 0.00045398433 -10.781092 0 906300 -10.781092 -10.781092 -0.0016410637 -0.00031837176 0.0011752524 -0.0057800718 -10.781092 0 906400 -10.781092 -10.781092 -7.1599636e-06 -6.696503e-06 -1.240978e-05 -2.3736076e-06 -10.781092 0 906500 -10.781092 -10.781092 -2.7722785e-08 -4.4191406e-08 -8.7425885e-08 4.8448938e-08 -10.781092 0 906600 -10.781092 -10.781092 -4.3283609e-09 -4.7607876e-09 -3.6810799e-09 -4.5432152e-09 -10.781092 0 906649 -10.781092 -10.781092 1.1532771e-09 2.4358773e-09 -1.1825135e-09 2.2064674e-09 -10.781092 0 Loop time of 6.22157 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7808650921 -10.7810919698 -10.7810919698 Force two-norm initial, final = 0.0593462 9.22444e-12 Force max component initial, final = 0.0578152 6.424e-12 Final line search alpha, max atom move = 1 6.424e-12 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5047 | 5.5047 | 5.5047 | 0.0 | 88.48 Neigh | 0.03917 | 0.03917 | 0.03917 | 0.0 | 0.63 Comm | 0.23718 | 0.23718 | 0.23718 | 0.0 | 3.81 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Modify | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.29 Other | | 0.4218 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 906649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906649 -10.778059 -10.778059 5.2746624 -1.3859311 0.5022708 16.707648 -10.778059 0 906700 -10.778187 -10.778187 0.66254947 1.0479168 0.024968671 0.91476294 -10.778187 0 906800 -10.778194 -10.778194 -0.11009676 0.032591515 -0.36610429 0.0032224915 -10.778194 0 906900 -10.778194 -10.778194 -0.0080564232 0.035260245 -0.087297234 0.02786772 -10.778194 0 907000 -10.778194 -10.778194 -0.010031315 -0.021588588 -0.00311961 -0.0053857464 -10.778194 0 907100 -10.778194 -10.778194 0.0004738634 -0.013184978 0.000498819 0.014107749 -10.778194 0 907200 -10.778194 -10.778194 0.0007931855 -0.0061293152 0.0076153333 0.00089353837 -10.778194 0 907300 -10.778194 -10.778194 0.00013442576 0.00011511952 0.00067515805 -0.00038700029 -10.778194 0 907310 -10.778194 -10.778194 0.00060650548 0.0006826877 -0.00013013547 0.0012669642 -10.778194 0 Loop time of 4.00598 on 1 procs for 661 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 = -10.778058695 -10.778194145 -10.778194145 Force two-norm initial, final = 0.0451303 3.85463e-06 Force max component initial, final = 0.0440606 3.34125e-06 Final line search alpha, max atom move = 1 3.34125e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3218 | 3.3218 | 3.3218 | 0.0 | 82.92 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 1.11 Comm | 0.2239 | 0.2239 | 0.2239 | 0.0 | 5.59 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.03 Other | | 0.4142 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907310 -10.776149 -10.776149 3.7675673 -0.63719268 0.45085138 11.489043 -10.776149 0 907400 -10.776215 -10.776215 -0.032740217 -0.001989175 0.011840951 -0.10807243 -10.776215 0 907500 -10.776215 -10.776215 -0.028554675 -0.066515523 -0.12354432 0.10439582 -10.776215 0 907600 -10.776216 -10.776216 0.00072113548 0.00048758643 0.00072487976 0.00095094027 -10.776216 0 907663 -10.776216 -10.776216 -4.2917107e-06 -7.2966179e-06 -1.1080346e-05 5.5018319e-06 -10.776216 0 Loop time of 2.15851 on 1 procs for 353 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 = -10.7761489356 -10.7762155058 -10.7762155058 Force two-norm initial, final = 0.0310049 1.39374e-07 Force max component initial, final = 0.0303064 2.92333e-08 Final line search alpha, max atom move = 0.5 1.46166e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 79.00 Neigh | 0.043135 | 0.043135 | 0.043135 | 0.0 | 2.00 Comm | 0.074006 | 0.074006 | 0.074006 | 0.0 | 3.43 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.03 Other | | 0.3354 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907663 -10.775083 -10.775083 2.1918745 -0.18930375 0.31300474 6.4519226 -10.775083 0 907700 -10.775105 -10.775105 0.12896519 0.15914699 0.076853099 0.15089548 -10.775105 0 907800 -10.775106 -10.775106 -0.024051646 -0.092650054 -0.069786749 0.090281865 -10.775106 0 907900 -10.775106 -10.775106 -0.022464359 -0.016517849 -0.020028146 -0.030847081 -10.775106 0 908000 -10.775106 -10.775106 0.00022711317 0.001193523 0.00072091106 -0.0012330945 -10.775106 0 908026 -10.775106 -10.775106 -0.00038522589 -3.5036688e-05 -0.0012010376 8.0396579e-05 -10.775106 0 Loop time of 2.18754 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7750833947 -10.775105677 -10.775105677 Force two-norm initial, final = 0.0174185 3.18583e-06 Force max component initial, final = 0.0170225 3.16909e-06 Final line search alpha, max atom move = 1 3.16909e-06 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0307 | 2.0307 | 2.0307 | 0.0 | 92.83 Neigh | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.10 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 1.52 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.03 Other | | 0.1205 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 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 : 908026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908026 -10.774825 -10.774825 0.57124532 -0.086970372 0.21142947 1.5892769 -10.774825 0 908100 -10.774828 -10.774828 -0.0073530511 0.0054762517 0.038678696 -0.066214101 -10.774828 0 908200 -10.774828 -10.774828 0.025605961 0.024458751 0.06899403 -0.016634896 -10.774828 0 908300 -10.774828 -10.774828 0.00081720682 -0.0081940563 0.0031670369 0.0074786398 -10.774828 0 908400 -10.774828 -10.774828 -0.00046199291 -0.00049597577 -0.0019496249 0.0010596219 -10.774828 0 908500 -10.774828 -10.774828 -0.00025523723 0.00063813189 -0.00022148654 -0.0011823571 -10.774828 0 908600 -10.774828 -10.774828 3.9322345e-05 3.968218e-05 4.462578e-05 3.3659075e-05 -10.774828 0 908700 -10.774828 -10.774828 -5.9464886e-07 -6.0612197e-06 -4.4668417e-06 8.7441148e-06 -10.774828 0 908725 -10.774828 -10.774828 -4.6649088e-06 -5.2614193e-06 -1.2549976e-05 3.8166688e-06 -10.774828 0 Loop time of 4.19248 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7748254598 -10.774827763 -10.774827763 Force two-norm initial, final = 0.00438929 3.73659e-08 Force max component initial, final = 0.00419357 3.3116e-08 Final line search alpha, max atom move = 1 3.3116e-08 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6011 | 3.6011 | 3.6011 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14289 | 0.14289 | 0.14289 | 0.0 | 3.41 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.03 Other | | 0.4469 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908725 -10.775363 -10.775363 -1.1400549 -0.33408051 0.087866042 -3.1739501 -10.775363 0 908800 -10.775369 -10.775369 0.013454591 0.04512433 -0.06638851 0.061627952 -10.775369 0 908900 -10.775369 -10.775369 0.018642858 0.056942854 0.024788223 -0.025802504 -10.775369 0 909000 -10.775369 -10.775369 0.0014779474 0.0022579845 -0.0036794457 0.0058553034 -10.775369 0 909100 -10.775369 -10.775369 0.00011852727 0.00017056542 0.00055013505 -0.00036511868 -10.775369 0 909147 -10.775369 -10.775369 0.00094569224 0.0011178787 0.00019235636 0.0015268417 -10.775369 0 Loop time of 2.52799 on 1 procs for 422 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 = -10.7753628378 -10.7753689594 -10.7753689594 Force two-norm initial, final = 0.00862045 5.0245e-06 Force max component initial, final = 0.00837525 4.02891e-06 Final line search alpha, max atom move = 1 4.02891e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2203 | 2.2203 | 2.2203 | 0.0 | 87.83 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.85 Comm | 0.055807 | 0.055807 | 0.055807 | 0.0 | 2.21 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.03 Other | | 0.2294 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909147 -10.776713 -10.776713 -2.5539674 -0.0070392095 -0.022834618 -7.6320284 -10.776713 0 909200 -10.776744 -10.776744 0.093604513 0.23693498 -0.55884132 0.60271988 -10.776744 0 909300 -10.776745 -10.776745 0.03590001 0.044523392 0.0054124953 0.057764142 -10.776745 0 909400 -10.776745 -10.776745 0.0013930909 0.0032886996 -0.0011922617 0.0020828349 -10.776745 0 909500 -10.776745 -10.776745 7.4329817e-05 0.00014999385 0.00048460323 -0.00041160763 -10.776745 0 909502 -10.776745 -10.776745 -6.5957656e-08 -1.1479334e-07 -8.9846412e-07 8.1538449e-07 -10.776745 0 Loop time of 2.1257 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.776712611 -10.7767448003 -10.7767448003 Force two-norm initial, final = 0.0205675 1.27576e-07 Force max component initial, final = 0.0201378 2.8546e-08 Final line search alpha, max atom move = 0.5 1.4273e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 86.01 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.05 Comm | 0.053304 | 0.053304 | 0.053304 | 0.0 | 2.51 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.2421 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909502 -10.778914 -10.778914 -3.8678935 0.58127307 -0.21282378 -11.97213 -10.778914 0 909600 -10.778993 -10.778993 0.27922948 0.61011338 -0.28382054 0.5113956 -10.778993 0 909700 -10.778993 -10.778993 0.024672166 0.047089602 -0.02218885 0.049115747 -10.778993 0 909800 -10.778993 -10.778993 0.022558946 0.067550703 -0.021753252 0.021879388 -10.778993 0 909900 -10.778993 -10.778993 -0.014255386 -0.018380964 -0.0081550092 -0.016230185 -10.778993 0 910000 -10.778993 -10.778993 -0.0036912143 -0.0060125479 -0.0020636593 -0.0029974356 -10.778993 0 910100 -10.778993 -10.778993 -0.0013499686 -0.0022884749 -0.00084290527 -0.00091852565 -10.778993 0 910200 -10.778993 -10.778993 -0.0014924085 -0.0023569448 -0.0024715234 0.00035124267 -10.778993 0 910243 -10.778993 -10.778993 -2.9887904e-06 4.0703835e-06 -1.7265077e-05 4.2283222e-06 -10.778993 0 Loop time of 4.45496 on 1 procs for 741 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7789138722 -10.7789933036 -10.7789933036 Force two-norm initial, final = 0.0322995 3.44957e-07 Force max component initial, final = 0.0315852 7.42509e-08 Final line search alpha, max atom move = 0.5 3.71254e-08 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9912 | 3.9912 | 3.9912 | 0.0 | 89.59 Neigh | 0.046187 | 0.046187 | 0.046187 | 0.0 | 1.04 Comm | 0.083548 | 0.083548 | 0.083548 | 0.0 | 1.88 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.49 Other | | 0.3119 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 910243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910243 -10.782013 -10.782013 -4.9739169 1.5079261 -0.25431251 -16.175364 -10.782013 0 910300 -10.782148 -10.782148 1.1462036 0.86750887 0.93336277 1.6377392 -10.782148 0 910400 -10.782156 -10.782156 -0.0020185452 0.33927237 0.22526539 -0.5705934 -10.782156 0 910500 -10.782158 -10.782158 -0.20088112 -0.26828457 -0.32314467 -0.011214127 -10.782158 0 910600 -10.782159 -10.782159 -0.17776943 -0.10796404 -0.23883599 -0.18650826 -10.782159 0 910700 -10.782159 -10.782159 -0.0032839251 0.033936449 -0.011567711 -0.032220513 -10.782159 0 910800 -10.782159 -10.782159 -8.6332567e-05 -9.317505e-05 -0.00018925598 2.3433325e-05 -10.782159 0 910900 -10.782159 -10.782159 2.566309e-05 2.7457026e-05 3.6837031e-05 1.2695212e-05 -10.782159 0 910949 -10.782159 -10.782159 4.4607303e-10 -1.1296058e-07 1.5299448e-07 -3.8695679e-08 -10.782159 0 Loop time of 4.31035 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7820125134 -10.782158689 -10.782158689 Force two-norm initial, final = 0.0437646 5.48372e-09 Force max component initial, final = 0.0426653 1.16109e-09 Final line search alpha, max atom move = 0.5 5.80544e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.68 | 3.68 | 3.68 | 0.0 | 85.38 Neigh | 0.11108 | 0.11108 | 0.11108 | 0.0 | 2.58 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 3.63 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.51 Other | | 0.3408 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910949 -10.78604 -10.78604 -5.9739919 2.5094368 -0.10435054 -20.327062 -10.78604 0 911000 -10.786267 -10.786267 0.13588429 -0.80563135 0.61352563 0.59975859 -10.786267 0 911100 -10.786272 -10.786272 0.19745991 0.27342375 0.25147715 0.067478815 -10.786272 0 911200 -10.786272 -10.786272 0.0065062606 -0.01649984 0.0028412789 0.033177343 -10.786272 0 911300 -10.786272 -10.786272 0.0043678104 -0.0012191894 0.0088872712 0.0054353492 -10.786272 0 911400 -10.786272 -10.786272 0.0013241633 0.00088066959 0.0016274606 0.0014643597 -10.786272 0 911500 -10.786272 -10.786272 0.0015857318 0.001210745 0.0016078304 0.00193862 -10.786272 0 911522 -10.786272 -10.786272 -3.5086416e-05 -0.00098245778 0.00023154002 0.00064565851 -10.786272 0 Loop time of 3.49396 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 = -10.7860398976 -10.7862724893 -10.7862724893 Force two-norm initial, final = 0.0551502 3.20349e-06 Force max component initial, final = 0.0536013 2.58971e-06 Final line search alpha, max atom move = 1 2.58971e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9628 | 2.9628 | 2.9628 | 0.0 | 84.80 Neigh | 0.071973 | 0.071973 | 0.071973 | 0.0 | 2.06 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 4.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.62 Other | | 0.2779 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911522 -10.791017 -10.791017 -7.0827971 3.1636625 0.14223032 -24.554284 -10.791017 0 911600 -10.791356 -10.791356 0.033444562 0.42921036 0.012779255 -0.34165593 -10.791356 0 911700 -10.791359 -10.791359 -0.010144385 -0.028758374 0.016572816 -0.018247597 -10.791359 0 911800 -10.791359 -10.791359 -0.00083393575 0.0081730539 -0.0032374653 -0.0074373959 -10.791359 0 911900 -10.791359 -10.791359 0.0042100225 0.0067918829 0.001003588 0.0048345965 -10.791359 0 912000 -10.791359 -10.791359 0.00012233936 4.2273306e-05 0.00026633574 5.8409037e-05 -10.791359 0 912092 -10.791359 -10.791359 -5.45439e-06 -1.1219105e-06 -7.0513275e-06 -8.1899319e-06 -10.791359 0 Loop time of 3.47237 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 = -10.7910169094 -10.7913587763 -10.7913587763 Force two-norm initial, final = 0.0666381 3.02001e-08 Force max component initial, final = 0.0647267 2.15894e-08 Final line search alpha, max atom move = 1 2.15894e-08 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0323 | 3.0323 | 3.0323 | 0.0 | 87.33 Neigh | 0.050472 | 0.050472 | 0.050472 | 0.0 | 1.45 Comm | 0.094239 | 0.094239 | 0.094239 | 0.0 | 2.71 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.62 Other | | 0.2736 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912092 -10.796965 -10.796965 -8.5082827 3.0761154 0.37564004 -28.976604 -10.796965 0 912100 -10.797294 -10.797294 12.348362 14.136007 17.152063 5.7570168 -10.797294 0 912200 -10.797443 -10.797443 0.070895986 0.46605105 -0.0061290367 -0.24723406 -10.797443 0 912300 -10.797443 -10.797443 0.00022057749 0.037783539 -0.026659137 -0.010462669 -10.797443 0 912400 -10.797443 -10.797443 0.0015206166 0.0032980049 0.0022374206 -0.00097357587 -10.797443 0 912500 -10.797443 -10.797443 3.3484208e-05 0.00064596315 -0.00041395386 -0.00013155666 -10.797443 0 912600 -10.797443 -10.797443 -0.00015390363 -0.00022388268 -0.00036723533 0.00012940713 -10.797443 0 912700 -10.797443 -10.797443 3.6611359e-05 -4.4053565e-06 6.1410184e-05 5.282925e-05 -10.797443 0 912715 -10.797443 -10.797443 5.7647936e-06 3.5306766e-05 -1.0755209e-05 -7.2571762e-06 -10.797443 0 Loop time of 3.79355 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 = -10.7969652656 -10.7974432799 -10.7974432799 Force two-norm initial, final = 0.0784052 9.97215e-08 Force max component initial, final = 0.0763539 9.29831e-08 Final line search alpha, max atom move = 1 9.29831e-08 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3259 | 3.3259 | 3.3259 | 0.0 | 87.67 Neigh | 0.030052 | 0.030052 | 0.030052 | 0.0 | 0.79 Comm | 0.063445 | 0.063445 | 0.063445 | 0.0 | 1.67 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.03 Other | | 0.3727 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912715 -10.803911 -10.803911 -10.03489 2.4920642 0.57364506 -33.170378 -10.803911 0 912800 -10.804534 -10.804534 -0.24694682 -0.5644674 1.4276743 -1.6040474 -10.804534 0 912900 -10.80454 -10.80454 -0.16089483 -0.29012108 0.14970009 -0.3422635 -10.80454 0 913000 -10.804541 -10.804541 0.028300997 0.07628968 0.05065342 -0.042040109 -10.804541 0 913100 -10.804541 -10.804541 -0.00026924636 -0.0024130333 0.00083619746 0.0007690968 -10.804541 0 913181 -10.804541 -10.804541 -0.00032508575 0.00012180436 -0.00058011402 -0.00051694759 -10.804541 0 Loop time of 2.95015 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 = -10.8039109126 -10.8045406328 -10.8045406328 Force two-norm initial, final = 0.0894838 2.4137e-06 Force max component initial, final = 0.0873637 1.52718e-06 Final line search alpha, max atom move = 1 1.52718e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.461 | 2.461 | 2.461 | 0.0 | 83.42 Neigh | 0.084209 | 0.084209 | 0.084209 | 0.0 | 2.85 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 4.09 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.03 Other | | 0.2832 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 43 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 : 913181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913181 -10.811836 -10.811836 -11.247006 1.9772439 0.87024159 -36.588504 -10.811836 0 913200 -10.812487 -10.812487 0.16045198 0.84558153 0.14302748 -0.50725308 -10.812487 0 913300 -10.812605 -10.812605 -1.1715504 -0.81659407 -1.157436 -1.540621 -10.812605 0 913400 -10.812611 -10.812611 0.057305177 0.072103359 0.013190663 0.086621509 -10.812611 0 913500 -10.812611 -10.812611 -0.0075956367 -0.00413471 -0.014576634 -0.0040755665 -10.812611 0 913600 -10.812611 -10.812611 -0.00010793841 -5.1265912e-05 -6.3194243e-05 -0.00020935506 -10.812611 0 913604 -10.812611 -10.812611 -2.361056e-05 -2.9875487e-05 2.2939479e-05 -6.3895672e-05 -10.812611 0 Loop time of 2.68685 on 1 procs for 423 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 = -10.8118363871 -10.8126106059 -10.8126106059 Force two-norm initial, final = 0.0985732 5.34238e-07 Force max component initial, final = 0.0963147 1.68204e-07 Final line search alpha, max atom move = 1 1.68204e-07 Iterations, force evaluations = 423 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2262 | 2.2262 | 2.2262 | 0.0 | 82.85 Neigh | 0.099193 | 0.099193 | 0.099193 | 0.0 | 3.69 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 2.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.03 Other | | 0.3028 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 40 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 : 913604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913604 -10.820616 -10.820616 -12.134929 1.17062 1.3638217 -38.93923 -10.820616 0 913700 -10.821492 -10.821492 -2.0316776 -3.4340919 -0.25416591 -2.406775 -10.821492 0 913800 -10.8215 -10.8215 -0.0057048622 -0.010213642 -0.00077515607 -0.0061257886 -10.8215 0 913900 -10.8215 -10.8215 -0.0065722365 -0.0075017554 -0.013173403 0.0009584484 -10.8215 0 914000 -10.8215 -10.8215 0.009742471 0.010836594 0.0046714676 0.013719351 -10.8215 0 914100 -10.8215 -10.8215 -0.0022287847 -0.0016699774 -0.0036572125 -0.0013591641 -10.8215 0 914163 -10.8215 -10.8215 -0.00023329991 0.00040929958 -0.00036654687 -0.00074265244 -10.8215 0 Loop time of 3.51575 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8206160146 -10.8215003634 -10.8215003634 Force two-norm initial, final = 0.104833 2.50803e-06 Force max component initial, final = 0.102443 1.95393e-06 Final line search alpha, max atom move = 1 1.95393e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8584 | 2.8584 | 2.8584 | 0.0 | 81.30 Neigh | 0.14492 | 0.14492 | 0.14492 | 0.0 | 4.12 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 4.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.03 Other | | 0.3506 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 914163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914163 -10.829933 -10.829933 -12.364311 0.053916094 2.260757 -39.407605 -10.829933 0 914200 -10.830757 -10.830757 -1.8386844 -1.1956397 -2.4570306 -1.863383 -10.830757 0 914300 -10.830847 -10.830847 0.053560352 -0.14643994 0.51017939 -0.20305839 -10.830847 0 914400 -10.830847 -10.830847 -0.025427533 -0.035014522 -0.017573063 -0.023695013 -10.830847 0 914500 -10.830847 -10.830847 0.042249261 0.045807522 0.053838044 0.027102216 -10.830847 0 914600 -10.830847 -10.830847 0.00718817 0.009671566 0.011148992 0.00074395218 -10.830847 0 914700 -10.830847 -10.830847 0.0027367679 -0.0079278077 0.0026330932 0.013505018 -10.830847 0 914800 -10.830847 -10.830847 -0.00011649636 -0.00011008618 -0.00016455664 -7.4846254e-05 -10.830847 0 914869 -10.830847 -10.830847 -1.0035916e-08 -4.4980058e-08 7.3592091e-10 1.4136389e-08 -10.830847 0 Loop time of 4.411 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8299330206 -10.830847395 -10.830847395 Force two-norm initial, final = 0.106176 1.36549e-08 Force max component initial, final = 0.103613 3.16024e-09 Final line search alpha, max atom move = 0.5 1.58012e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5086 | 3.5086 | 3.5086 | 0.0 | 79.54 Neigh | 0.18587 | 0.18587 | 0.18587 | 0.0 | 4.21 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 3.20 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.49 Other | | 0.5533 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 914869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914869 -10.839202 -10.839202 -11.821409 -1.5970845 3.5329004 -37.400044 -10.839202 0 914900 -10.839929 -10.839929 -1.6276388 -4.1864409 2.3783933 -3.0748689 -10.839929 0 915000 -10.840015 -10.840015 0.33891908 -1.2412981 0.5833224 1.6747329 -10.840015 0 915100 -10.840025 -10.840025 0.37863177 0.72263408 -0.018621237 0.43188246 -10.840025 0 915200 -10.840029 -10.840029 0.2618974 0.19976129 -0.053300124 0.63923104 -10.840029 0 915300 -10.840034 -10.840034 0.0024380247 -0.040968258 0.0018368978 0.046445434 -10.840034 0 915400 -10.840034 -10.840034 0.00026836242 -0.00051600325 0.0003499175 0.000971173 -10.840034 0 915500 -10.840034 -10.840034 5.8761913e-05 -1.2913623e-05 8.001249e-05 0.00010918687 -10.840034 0 915575 -10.840034 -10.840034 -5.2241603e-10 -7.2663476e-08 4.2589498e-08 2.850673e-08 -10.840034 0 Loop time of 4.39025 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8392018856 -10.8400338011 -10.8400338011 Force two-norm initial, final = 0.101168 1.66438e-09 Force max component initial, final = 0.0982781 4.00015e-10 Final line search alpha, max atom move = 0.5 2.00007e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5444 | 3.5444 | 3.5444 | 0.0 | 80.73 Neigh | 0.1618 | 0.1618 | 0.1618 | 0.0 | 3.69 Comm | 0.18603 | 0.18603 | 0.18603 | 0.0 | 4.24 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.03 Other | | 0.4964 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 915575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915575 -10.847594 -10.847594 -10.324602 -3.7233292 5.2050429 -32.455518 -10.847594 0 915600 -10.848134 -10.848134 2.5959063 -2.35007 3.841779 6.2960099 -10.848134 0 915700 -10.848225 -10.848225 -1.0039284 -0.79424709 -1.3675466 -0.84999142 -10.848225 0 915800 -10.848227 -10.848227 -0.16540121 -0.26457282 -0.21590932 -0.01572148 -10.848227 0 915900 -10.848227 -10.848227 -0.0051675371 -0.0068959762 -0.0067407695 -0.0018658657 -10.848227 0 916000 -10.848227 -10.848227 -0.001742384 -0.0022739327 -0.0022890353 -0.00066418415 -10.848227 0 916100 -10.848227 -10.848227 0.00010517554 4.3540117e-05 2.8917574e-05 0.00024306892 -10.848227 0 916120 -10.848227 -10.848227 0.00011957999 0.00018103037 0.00018887636 -1.1166765e-05 -10.848227 0 Loop time of 3.44418 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8475941157 -10.8482266042 -10.8482266042 Force two-norm initial, final = 0.0890021 6.94843e-07 Force max component initial, final = 0.0852414 4.95818e-07 Final line search alpha, max atom move = 1 4.95818e-07 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.798 | 2.798 | 2.798 | 0.0 | 81.24 Neigh | 0.20548 | 0.20548 | 0.20548 | 0.0 | 5.97 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 3.35 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.03 Other | | 0.324 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 916120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916120 -10.854177 -10.854177 -7.8490598 -6.1028908 7.1464855 -24.590774 -10.854177 0 916200 -10.854541 -10.854541 1.8386275 1.2781901 2.4429842 1.7947082 -10.854541 0 916300 -10.854544 -10.854544 -0.036935628 0.01687079 -0.15693168 0.029254006 -10.854544 0 916400 -10.854544 -10.854544 -0.033609092 -0.037366647 -0.087982118 0.024521489 -10.854544 0 916500 -10.854544 -10.854544 -0.0016002134 -0.0034102345 8.6773394e-05 -0.001477179 -10.854544 0 916600 -10.854544 -10.854544 0.0035275773 0.00077242866 0.015135119 -0.0053248158 -10.854544 0 916700 -10.854544 -10.854544 0.00094810155 0.0014872259 0.00048333403 0.00087374473 -10.854544 0 916800 -10.854544 -10.854544 8.5966587e-05 -0.00012376023 0.00019763428 0.00018402571 -10.854544 0 916827 -10.854544 -10.854544 3.0161175e-07 2.3240547e-09 1.0142369e-06 -1.1172575e-07 -10.854544 0 Loop time of 4.33252 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8541768219 -10.8545439443 -10.8545439443 Force two-norm initial, final = 0.0707155 8.1543e-08 Force max component initial, final = 0.0645587 2.20345e-08 Final line search alpha, max atom move = 0.5 1.10172e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7235 | 3.7235 | 3.7235 | 0.0 | 85.94 Neigh | 0.073056 | 0.073056 | 0.073056 | 0.0 | 1.69 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 2.67 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.4185 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 916827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916827 -10.858196 -10.858196 -4.6931495 -8.4143803 8.9713841 -14.636452 -10.858196 0 916900 -10.858325 -10.858325 -0.26449054 -0.13263418 -0.54948304 -0.11135441 -10.858325 0 917000 -10.858329 -10.858329 -0.21354319 -0.34859071 -0.040268981 -0.25176988 -10.858329 0 917100 -10.85833 -10.85833 -0.24373067 -0.2743991 -0.42015624 -0.036636668 -10.85833 0 917200 -10.858332 -10.858332 -0.014410093 0.14223652 -0.1435988 -0.041868002 -10.858332 0 917300 -10.858332 -10.858332 0.025537863 0.015606103 0.020724343 0.040283144 -10.858332 0 917400 -10.858332 -10.858332 0.003290635 0.0064298776 0.0016438643 0.0017981632 -10.858332 0 917500 -10.858332 -10.858332 -8.5792666e-06 -1.2868771e-05 1.1503701e-05 -2.4372731e-05 -10.858332 0 917536 -10.858332 -10.858332 3.9467045e-08 -6.0247258e-06 7.2238617e-06 -1.0807348e-06 -10.858332 0 Loop time of 4.29926 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8581961164 -10.8583321493 -10.8583321493 Force two-norm initial, final = 0.0510071 3.09534e-08 Force max component initial, final = 0.0384142 1.89519e-08 Final line search alpha, max atom move = 0.5 9.47594e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6292 | 3.6292 | 3.6292 | 0.0 | 84.41 Neigh | 0.024802 | 0.024802 | 0.024802 | 0.0 | 0.58 Comm | 0.17196 | 0.17196 | 0.17196 | 0.0 | 4.00 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.03 Other | | 0.4717 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 917536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917536 -10.859395 -10.859395 -1.369185 -10.217729 10.272936 -4.1627613 -10.859395 0 917600 -10.859415 -10.859415 0.13361795 0.2532611 0.053359503 0.094233251 -10.859415 0 917700 -10.859416 -10.859416 0.19515496 0.14687525 0.30569029 0.13289935 -10.859416 0 917800 -10.859416 -10.859416 0.049411323 0.039764417 0.039134593 0.06933496 -10.859416 0 917900 -10.859416 -10.859416 0.00049682804 0.0004036781 -0.00048327721 0.0015700832 -10.859416 0 918000 -10.859416 -10.859416 0.0017770579 0.0035615809 0.0026180419 -0.00084844903 -10.859416 0 918100 -10.859416 -10.859416 3.7426982e-07 1.1780097e-06 1.1603955e-05 -1.1659156e-05 -10.859416 0 918165 -10.859416 -10.859416 1.3807773e-05 1.5411479e-05 2.0785775e-05 5.2260642e-06 -10.859416 0 Loop time of 3.7758 on 1 procs for 629 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 = -10.8593945959 -10.8594160121 -10.8594160121 Force two-norm initial, final = 0.0396811 8.143e-08 Force max component initial, final = 0.0269575 5.45277e-08 Final line search alpha, max atom move = 1 5.45277e-08 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3191 | 3.3191 | 3.3191 | 0.0 | 87.90 Neigh | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.06 Comm | 0.099893 | 0.099893 | 0.099893 | 0.0 | 2.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.03 Other | | 0.3531 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 918165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918165 -10.858124 -10.858124 1.6809371 -11.014185 10.909452 5.1475447 -10.858124 0 918200 -10.858149 -10.858149 0.039483722 0.080475087 0.036378645 0.0015974335 -10.858149 0 918300 -10.858149 -10.858149 -0.0011833882 -0.014874011 -0.0017199502 0.013043797 -10.858149 0 918400 -10.858149 -10.858149 0.062971326 0.097589968 0.044921907 0.046402102 -10.858149 0 918500 -10.858149 -10.858149 -0.0081467671 -0.0075067848 -0.001861052 -0.015072465 -10.858149 0 918600 -10.858149 -10.858149 -0.0024122646 0.0095180666 -5.2441738e-05 -0.016702419 -10.858149 0 918700 -10.858149 -10.858149 -0.0018622038 -0.012452459 0.0098704081 -0.0030045608 -10.858149 0 918800 -10.858149 -10.858149 -0.00033798879 -0.00069135584 -0.0017247762 0.0014021657 -10.858149 0 918876 -10.858149 -10.858149 -5.1502704e-07 0.00019356015 -0.00014400737 -5.1097858e-05 -10.858149 0 Loop time of 4.24364 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8581238476 -10.8581494549 -10.8581494549 Force two-norm initial, final = 0.043007 7.50255e-07 Force max component initial, final = 0.0289013 5.08075e-07 Final line search alpha, max atom move = 0.5 2.54037e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6588 | 3.6588 | 3.6588 | 0.0 | 86.22 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.03 Comm | 0.20025 | 0.20025 | 0.20025 | 0.0 | 4.72 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.03 Other | | 0.3819 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 918876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918876 -10.855162 -10.855162 3.8535412 -11.070484 10.788789 11.842319 -10.855162 0 918900 -10.855241 -10.855241 -0.3152179 -0.23770676 -0.35046714 -0.3574798 -10.855241 0 919000 -10.855245 -10.855245 -0.12823489 -0.70535432 0.38381951 -0.063169864 -10.855245 0 919100 -10.855247 -10.855247 0.11552661 0.1535935 -0.021079587 0.21406591 -10.855247 0 919200 -10.855247 -10.855247 -0.095826442 0.065175015 -0.21186812 -0.14078622 -10.855247 0 919300 -10.855247 -10.855247 0.008025554 0.012789801 0.011529258 -0.00024239674 -10.855247 0 919400 -10.855247 -10.855247 8.9430308e-06 -7.3561962e-05 0.00024789681 -0.00014750575 -10.855247 0 919439 -10.855247 -10.855247 -3.5890572e-06 -6.5575518e-06 5.9418086e-06 -1.0151428e-05 -10.855247 0 Loop time of 3.39615 on 1 procs for 563 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 = -10.8551624731 -10.8552474529 -10.8552474529 Force two-norm initial, final = 0.0516279 4.13388e-08 Force max component initial, final = 0.031076 2.66372e-08 Final line search alpha, max atom move = 1 2.66372e-08 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9752 | 2.9752 | 2.9752 | 0.0 | 87.61 Neigh | 0.0043721 | 0.0043721 | 0.0043721 | 0.0 | 0.13 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 3.59 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.03 Other | | 0.2931 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 919439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919439 -10.851405 -10.851405 4.7646209 -10.83233 9.8766415 15.249551 -10.851405 0 919500 -10.851533 -10.851533 -0.57531029 -0.84676736 -1.210086 0.33092243 -10.851533 0 919600 -10.851537 -10.851537 -0.018111069 -0.040419684 -0.022466781 0.0085532601 -10.851537 0 919700 -10.851537 -10.851537 -0.0043826092 -0.013379751 -0.02296434 0.023196264 -10.851537 0 919800 -10.851537 -10.851537 -0.00054289459 -0.00017403593 -0.00097350815 -0.00048113968 -10.851537 0 919879 -10.851537 -10.851537 6.943965e-05 7.9092501e-05 8.0754879e-05 4.8471572e-05 -10.851537 0 Loop time of 2.64361 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 = -10.8514050005 -10.8515367076 -10.8515367076 Force two-norm initial, final = 0.0563022 4.2687e-07 Force max component initial, final = 0.0400222 2.11938e-07 Final line search alpha, max atom move = 1 2.11938e-07 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 84.97 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 0.89 Comm | 0.089108 | 0.089108 | 0.089108 | 0.0 | 3.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.017209 | 0.017209 | 0.017209 | 0.0 | 0.65 Other | | 0.2673 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 919879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919879 -10.847605 -10.847605 4.8604463 -9.6537849 8.4452741 15.78985 -10.847605 0 919900 -10.847724 -10.847724 -2.7784513 -4.1278116 0.30598448 -4.5135269 -10.847724 0 920000 -10.847742 -10.847742 0.36805225 -0.032343313 0.57091394 0.56558613 -10.847742 0 920100 -10.847744 -10.847744 0.0023913631 -0.068396641 -0.11721302 0.19278375 -10.847744 0 920200 -10.847744 -10.847744 -0.041039031 -0.036173259 -0.076411684 -0.01053215 -10.847744 0 920300 -10.847744 -10.847744 0.02182953 0.020111854 0.028416478 0.016960259 -10.847744 0 920400 -10.847744 -10.847744 -0.0026336038 0.0013623781 -0.0014783851 -0.0077848045 -10.847744 0 920500 -10.847744 -10.847744 0.00030198915 -0.0012140545 0.0011855272 0.00093449478 -10.847744 0 920596 -10.847744 -10.847744 5.620067e-07 2.5298519e-06 -2.4689779e-06 1.6251461e-06 -10.847744 0 Loop time of 4.36062 on 1 procs for 717 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8476054599 -10.8477443872 -10.8477443872 Force two-norm initial, final = 0.054274 1.80558e-07 Force max component initial, final = 0.0414468 4.67467e-08 Final line search alpha, max atom move = 0.5 2.33733e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6675 | 3.6675 | 3.6675 | 0.0 | 84.11 Neigh | 0.025747 | 0.025747 | 0.025747 | 0.0 | 0.59 Comm | 0.082746 | 0.082746 | 0.082746 | 0.0 | 1.90 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.03 Other | | 0.583 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 920596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920596 -10.844278 -10.844278 4.5223739 -7.5280739 6.7678516 14.327344 -10.844278 0 920600 -10.844301 -10.844301 -13.646003 -18.828316 -18.185368 -3.9243252 -10.844301 0 920700 -10.844387 -10.844387 -0.13991886 -0.35251835 0.35668552 -0.42392375 -10.844387 0 920800 -10.84439 -10.84439 0.18762849 0.36322081 -0.027309648 0.22697432 -10.84439 0 920900 -10.844391 -10.844391 0.051636973 -0.021944019 -0.08520332 0.26205826 -10.844391 0 921000 -10.844392 -10.844392 -0.029857056 -0.0016598258 -0.05290759 -0.035003752 -10.844392 0 921100 -10.844392 -10.844392 0.0019404436 1.8579292e-05 0.0039072397 0.0018955117 -10.844392 0 921200 -10.844392 -10.844392 -0.00040792335 -0.00061615063 -0.00040616335 -0.00020145606 -10.844392 0 921239 -10.844392 -10.844392 -0.00037258844 -0.00054727881 -0.00011926733 -0.00045121918 -10.844392 0 Loop time of 3.86723 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 = -10.8442779256 -10.8443918601 -10.8443918601 Force two-norm initial, final = 0.0468902 1.89367e-06 Force max component initial, final = 0.0376143 1.43724e-06 Final line search alpha, max atom move = 1 1.43724e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4047 | 3.4047 | 3.4047 | 0.0 | 88.04 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.48 Comm | 0.059435 | 0.059435 | 0.059435 | 0.0 | 1.54 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.56 Other | | 0.3625 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 921239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921239 -10.841727 -10.841727 3.8473785 -4.995852 5.0062418 11.531746 -10.841727 0 921300 -10.841795 -10.841795 -0.40617261 0.88451233 -1.1488617 -0.95416845 -10.841795 0 921400 -10.8418 -10.8418 0.22514947 0.31629481 0.032981176 0.32617242 -10.8418 0 921500 -10.841801 -10.841801 -0.096989793 -0.17318833 -0.15214929 0.034368241 -10.841801 0 921600 -10.841801 -10.841801 0.0034560332 0.004569643 0.0022717487 0.0035267079 -10.841801 0 921700 -10.841801 -10.841801 0.0056673921 0.0038180748 0.0083750768 0.0048090249 -10.841801 0 921800 -10.841801 -10.841801 -0.007854774 -0.0083429744 -0.0091139967 -0.006107351 -10.841801 0 921867 -10.841801 -10.841801 0.00046329442 0.0009975531 1.4488991e-05 0.00037784118 -10.841801 0 Loop time of 3.79601 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8417271958 -10.8418011757 -10.8418011757 Force two-norm initial, final = 0.0362206 2.83022e-06 Force max component initial, final = 0.0302798 2.61996e-06 Final line search alpha, max atom move = 1 2.61996e-06 Iterations, force evaluations = 628 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2896 | 3.2896 | 3.2896 | 0.0 | 86.66 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.62 Comm | 0.075451 | 0.075451 | 0.075451 | 0.0 | 1.99 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.03 Other | | 0.4059 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 921867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921867 -10.840105 -10.840105 2.8152769 -2.596701 3.2386974 7.8038342 -10.840105 0 921900 -10.840137 -10.840137 -0.18480997 -0.13094661 -0.23430731 -0.189176 -10.840137 0 922000 -10.840139 -10.840139 0.034595422 0.10424665 -0.22075382 0.22029344 -10.840139 0 922100 -10.840139 -10.840139 -0.079813982 -0.078358235 0.018121003 -0.17920471 -10.840139 0 922200 -10.84014 -10.84014 -0.036966462 -0.06765849 -0.028929929 -0.014310967 -10.84014 0 922300 -10.84014 -10.84014 -0.0036129973 -0.016152645 -0.0042306892 0.0095443423 -10.84014 0 922400 -10.84014 -10.84014 -0.0003423957 0.0013687774 0.00018466133 -0.0025806258 -10.84014 0 922500 -10.84014 -10.84014 0.00071230934 -0.00045484738 0.00031397779 0.0022777976 -10.84014 0 922588 -10.84014 -10.84014 -0.00048409816 -0.0015776963 -0.00077283399 0.00089823584 -10.84014 0 Loop time of 4.33658 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 = -10.8401049324 -10.8401396948 -10.8401396948 Force two-norm initial, final = 0.0237155 5.22786e-06 Force max component initial, final = 0.0204941 4.14387e-06 Final line search alpha, max atom move = 1 4.14387e-06 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.817 | 3.817 | 3.817 | 0.0 | 88.02 Neigh | 0.019626 | 0.019626 | 0.019626 | 0.0 | 0.45 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 3.88 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.03 Other | | 0.3301 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 922588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922588 -10.839462 -10.839462 1.3430442 -0.86419953 1.4730691 3.4202629 -10.839462 0 922600 -10.839469 -10.839469 0.035160658 -0.066705493 0.15091185 0.021275621 -10.839469 0 922700 -10.83947 -10.83947 -0.0018766865 -0.018498175 -0.0050931857 0.017961301 -10.83947 0 922800 -10.83947 -10.83947 0.011409429 -0.02015546 0.0029519715 0.051431774 -10.83947 0 922900 -10.83947 -10.83947 0.007253293 0.002555922 -0.00092577165 0.020129729 -10.83947 0 923000 -10.83947 -10.83947 0.0001123888 -7.0163519e-05 0.00041466005 -7.3301302e-06 -10.83947 0 923100 -10.83947 -10.83947 -1.8707164e-06 -1.4882152e-05 -7.8955639e-06 1.7165566e-05 -10.83947 0 923200 -10.83947 -10.83947 -4.9009515e-07 6.0910884e-08 -9.4615991e-07 -5.8503641e-07 -10.83947 0 923294 -10.83947 -10.83947 -4.750871e-10 7.6648442e-11 -4.7484922e-10 -1.0270605e-09 -10.83947 0 Loop time of 4.23092 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.839462078 -10.8394700824 -10.8394700824 Force two-norm initial, final = 0.0103135 6.7738e-11 Force max component initial, final = 0.00898307 1.58872e-11 Final line search alpha, max atom move = 0.5 7.94358e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6989 | 3.6989 | 3.6989 | 0.0 | 87.42 Neigh | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.43 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 3.38 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.03 Other | | 0.369 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 923294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923294 -10.839794 -10.839794 -0.44820668 0.070001587 -0.30792687 -1.1066948 -10.839794 0 923300 -10.839795 -10.839795 -0.033876232 -0.063273345 -0.033064304 -0.0052910457 -10.839795 0 923400 -10.839795 -10.839795 -0.032667778 -0.034343421 -0.031138605 -0.032521307 -10.839795 0 923500 -10.839795 -10.839795 -0.029131143 -0.053633725 -0.048683584 0.01492388 -10.839795 0 923600 -10.839795 -10.839795 0.00071319693 -0.0080416628 -0.0099189699 0.020100223 -10.839795 0 923633 -10.839795 -10.839795 -0.00025005751 7.5275383e-05 2.7899788e-05 -0.00085334769 -10.839795 0 Loop time of 2.02625 on 1 procs for 339 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 = -10.8397940225 -10.8397952971 -10.8397952971 Force two-norm initial, final = 0.00315456 2.39258e-06 Force max component initial, final = 0.0029068 2.24137e-06 Final line search alpha, max atom move = 1 2.24137e-06 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8632 | 1.8632 | 1.8632 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068984 | 0.068984 | 0.068984 | 0.0 | 3.40 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.09331 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923633 -10.841073 -10.841073 -1.9743491 1.3296677 -2.0338251 -5.2188898 -10.841073 0 923700 -10.841087 -10.841087 0.43669733 0.6995061 0.44487276 0.16571314 -10.841087 0 923800 -10.841088 -10.841088 -0.141106 -0.32309707 -0.093727068 -0.0064938493 -10.841088 0 923900 -10.841088 -10.841088 0.032405511 0.07395664 0.015628965 0.0076309265 -10.841088 0 924000 -10.841088 -10.841088 -0.001230376 0.037098403 0.020237972 -0.061027504 -10.841088 0 924100 -10.841088 -10.841088 0.0068519861 0.0068694723 0.009025042 0.004661444 -10.841088 0 924200 -10.841088 -10.841088 0.0028507184 -0.0006549442 0.0029177615 0.006289338 -10.841088 0 924300 -10.841088 -10.841088 -0.00041693088 -0.0012004122 -0.0005891135 0.00053873303 -10.841088 0 924301 -10.841088 -10.841088 -0.00082516234 -0.00061733866 -0.00022153591 -0.0016366125 -10.841088 0 Loop time of 4.01036 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 = -10.8410725804 -10.8410880794 -10.8410880794 Force two-norm initial, final = 0.0154484 4.63826e-06 Force max component initial, final = 0.0137075 4.29862e-06 Final line search alpha, max atom move = 1 4.29862e-06 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4164 | 3.4164 | 3.4164 | 0.0 | 85.19 Neigh | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.56 Comm | 0.077006 | 0.077006 | 0.077006 | 0.0 | 1.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.54 Other | | 0.4723 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 924301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924301 -10.843242 -10.843242 -3.0409441 3.3572592 -3.6695628 -8.8105288 -10.843242 0 924400 -10.843287 -10.843287 -0.026239517 0.093932226 -0.49460973 0.32195895 -10.843287 0 924500 -10.843287 -10.843287 0.057866866 -0.036564657 0.083878053 0.1262872 -10.843287 0 924600 -10.843287 -10.843287 0.0012863347 0.0056634183 0.01496966 -0.016774074 -10.843287 0 924700 -10.843287 -10.843287 0.039042072 0.07995443 0.0043752019 0.032796583 -10.843287 0 924800 -10.843287 -10.843287 0.0052777791 0.0083263733 0.004548566 0.0029583981 -10.843287 0 924900 -10.843287 -10.843287 0.001177033 0.0011670248 0.001301641 0.0010624332 -10.843287 0 925000 -10.843287 -10.843287 0.00013227427 9.789667e-05 0.00013996629 0.00015895986 -10.843287 0 925019 -10.843287 -10.843287 -0.00017703397 -0.00043580351 -0.0003999877 0.00030468932 -10.843287 0 Loop time of 4.33681 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 = -10.8432420446 -10.843287145 -10.843287145 Force two-norm initial, final = 0.0271164 1.7946e-06 Force max component initial, final = 0.0231393 1.14436e-06 Final line search alpha, max atom move = 1 1.14436e-06 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7776 | 3.7776 | 3.7776 | 0.0 | 87.11 Neigh | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.48 Comm | 0.16431 | 0.16431 | 0.16431 | 0.0 | 3.79 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.03 Other | | 0.3726 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 925019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925019 -10.846192 -10.846192 -3.8309311 5.6067584 -5.2568937 -11.842658 -10.846192 0 925100 -10.846272 -10.846272 -0.25710987 0.13798634 -0.40584716 -0.5034688 -10.846272 0 925200 -10.846274 -10.846274 -0.32669217 -0.23967662 -0.23235036 -0.50804953 -10.846274 0 925300 -10.846275 -10.846275 -0.058941582 -0.11943976 0.077753565 -0.13513855 -10.846275 0 925400 -10.846275 -10.846275 -0.011603976 0.0024933363 -0.015544867 -0.021760399 -10.846275 0 925500 -10.846275 -10.846275 -0.0034022477 -0.0050172268 -0.0042918468 -0.00089766949 -10.846275 0 925600 -10.846275 -10.846275 -0.0025430874 -0.0043427526 0.0007656139 -0.0040521235 -10.846275 0 925700 -10.846275 -10.846275 -0.0018597874 0.00021151064 -0.0026917182 -0.0030991547 -10.846275 0 925800 -10.846275 -10.846275 0.0015948329 0.00076577106 0.0017734631 0.0022452645 -10.846275 0 925900 -10.846275 -10.846275 -8.5523692e-06 -8.8437763e-06 -8.2972443e-06 -8.5160869e-06 -10.846275 0 926000 -10.846275 -10.846275 8.1808322e-07 5.2877734e-07 1.1265836e-06 7.9888871e-07 -10.846275 0 926037 -10.846275 -10.846275 9.9405323e-07 2.0778042e-07 2.881798e-06 -1.0741875e-07 -10.846275 0 Loop time of 6.09081 on 1 procs for 1018 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 = -10.846192316 -10.8462752029 -10.8462752029 Force two-norm initial, final = 0.0377839 7.60455e-09 Force max component initial, final = 0.0310992 7.56706e-09 Final line search alpha, max atom move = 1 7.56706e-09 Iterations, force evaluations = 1018 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2301 | 5.2301 | 5.2301 | 0.0 | 85.87 Neigh | 0.0042481 | 0.0042481 | 0.0042481 | 0.0 | 0.07 Comm | 0.2516 | 0.2516 | 0.2516 | 0.0 | 4.13 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.054985 | 0.054985 | 0.054985 | 0.0 | 0.90 Other | | 0.5495 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 926037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926037 -10.849729 -10.849729 -4.4113789 7.6833716 -6.8006295 -14.116879 -10.849729 0 926100 -10.84984 -10.84984 0.28431687 0.60157202 0.051907964 0.19947063 -10.84984 0 926200 -10.849846 -10.849846 0.022109263 -0.0079739025 -0.17742934 0.25173103 -10.849846 0 926300 -10.849847 -10.849847 -0.011545729 -0.10468583 -0.054018859 0.1240675 -10.849847 0 926400 -10.849847 -10.849847 0.11876603 0.093288841 0.15269753 0.11031173 -10.849847 0 926500 -10.849847 -10.849847 -0.0053863359 0.0017184873 -0.010862136 -0.0070153594 -10.849847 0 926600 -10.849847 -10.849847 -6.8190093e-05 -0.0035503288 -0.0013336825 0.004679441 -10.849847 0 926700 -10.849847 -10.849847 0.003977589 0.002184423 0.0078564097 0.0018919342 -10.849847 0 926789 -10.849847 -10.849847 -4.0902632e-06 5.0095993e-06 -2.8560816e-05 1.1280427e-05 -10.849847 0 Loop time of 4.47914 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8497289918 -10.8498474862 -10.8498474862 Force two-norm initial, final = 0.0466271 1.10446e-07 Force max component initial, final = 0.037066 7.49855e-08 Final line search alpha, max atom move = 1 7.49855e-08 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8776 | 3.8776 | 3.8776 | 0.0 | 86.57 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.07 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 2.78 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.03 Other | | 0.4722 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 926789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926789 -10.853523 -10.853523 -4.6995953 9.2570855 -8.2629557 -15.092916 -10.853523 0 926800 -10.853634 -10.853634 0.45046078 1.2685717 0.077281603 0.0055290151 -10.853634 0 926900 -10.853657 -10.853657 0.053297575 0.40433274 0.30728119 -0.55172121 -10.853657 0 927000 -10.853658 -10.853658 0.010561506 0.010177811 0.049029022 -0.027522314 -10.853658 0 927100 -10.853658 -10.853658 -0.043780406 -0.040808635 -0.075268249 -0.015264333 -10.853658 0 927200 -10.853658 -10.853658 0.01257249 0.0082795376 0.012677963 0.016759971 -10.853658 0 927300 -10.853658 -10.853658 0.0022980441 0.0020137194 0.0030710456 0.0018093674 -10.853658 0 927400 -10.853658 -10.853658 0.0015642461 0.0016378948 0.0028371794 0.00021766407 -10.853658 0 927500 -10.853658 -10.853658 8.4432862e-05 -3.9496829e-05 0.00014421447 0.00014858094 -10.853658 0 927600 -10.853658 -10.853658 -8.2312363e-07 -2.7695898e-05 -4.3541174e-05 6.8767702e-05 -10.853658 0 927700 -10.853658 -10.853658 -1.8235232e-07 -3.7433668e-09 -4.4189703e-07 -1.0141657e-07 -10.853658 0 927800 -10.853658 -10.853658 2.0459767e-10 1.4049402e-10 4.2144998e-10 5.1849012e-11 -10.853658 0 927818 -10.853658 -10.853658 -4.9173306e-10 7.4178318e-10 -2.1934512e-09 -2.353118e-11 -10.853658 0 Loop time of 6.16126 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8535226126 -10.8536584551 -10.8536584551 Force two-norm initial, final = 0.0521 6.09418e-12 Force max component initial, final = 0.0396222 5.75808e-12 Final line search alpha, max atom move = 1 5.75808e-12 Iterations, force evaluations = 1029 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2233 | 5.2233 | 5.2233 | 0.0 | 84.78 Neigh | 0.046065 | 0.046065 | 0.046065 | 0.0 | 0.75 Comm | 0.21177 | 0.21177 | 0.21177 | 0.0 | 3.44 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.03 Other | | 0.6777 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 927818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927818 -10.857043 -10.857043 -4.4803981 10.026356 -9.5286933 -13.938857 -10.857043 0 927900 -10.857159 -10.857159 -0.052604769 -0.19437582 0.21189618 -0.17533467 -10.857159 0 928000 -10.857161 -10.857161 -0.062493801 0.019827009 -0.10962244 -0.097685973 -10.857161 0 928100 -10.857161 -10.857161 -0.029143415 -0.059482266 -0.038293564 0.010345585 -10.857161 0 928200 -10.857161 -10.857161 0.0092554063 -0.0020073586 -0.00087964881 0.030653226 -10.857161 0 928300 -10.857161 -10.857161 -0.0014407132 -0.012457566 -0.0092349755 0.017370402 -10.857161 0 928400 -10.857161 -10.857161 -0.0038247592 -0.0066116173 -0.0082450535 0.0033823934 -10.857161 0 928500 -10.857161 -10.857161 -0.0002567946 0.004766226 0.0025325507 -0.0080691605 -10.857161 0 928600 -10.857161 -10.857161 0.0046698102 0.0025107885 0.0019993886 0.0094992536 -10.857161 0 928700 -10.857161 -10.857161 0.0072004189 0.0032756698 0.005099193 0.013226394 -10.857161 0 928763 -10.857161 -10.857161 -0.00029839541 1.0292443e-05 -6.9316495e-05 -0.00083616217 -10.857161 0 Loop time of 5.65514 on 1 procs for 945 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 = -10.8570429225 -10.8571606721 -10.8571606721 Force two-norm initial, final = 0.052225 2.2807e-06 Force max component initial, final = 0.0365862 2.1949e-06 Final line search alpha, max atom move = 1 2.1949e-06 Iterations, force evaluations = 945 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8348 | 4.8348 | 4.8348 | 0.0 | 85.49 Neigh | 0.046207 | 0.046207 | 0.046207 | 0.0 | 0.82 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 3.41 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.03 Other | | 0.5792 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 928763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928763 -10.859538 -10.859538 -3.2704458 10.378679 -10.370349 -9.8196668 -10.859538 0 928800 -10.859597 -10.859597 -1.1216722 -1.7390172 0.43248016 -2.0584797 -10.859597 0 928900 -10.859601 -10.859601 -0.060424236 -0.1233841 0.043367806 -0.10125641 -10.859601 0 929000 -10.859602 -10.859602 -0.012248615 -0.028198996 0.012242639 -0.020789488 -10.859602 0 929100 -10.859602 -10.859602 -0.02768511 -0.079685607 -0.027814634 0.02444491 -10.859602 0 929200 -10.859602 -10.859602 0.0010635411 -0.00038789466 0.00046302189 0.0031154961 -10.859602 0 929300 -10.859602 -10.859602 -0.00016524355 -0.00048767439 -0.00024072927 0.00023267301 -10.859602 0 929400 -10.859602 -10.859602 -1.0309861e-05 -9.829495e-06 -8.4457581e-06 -1.265433e-05 -10.859602 0 929484 -10.859602 -10.859602 -1.9684211e-08 1.8919303e-08 -1.6865986e-08 -6.1105951e-08 -10.859602 0 Loop time of 4.338 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8595379487 -10.8596016843 -10.8596016843 Force two-norm initial, final = 0.0467212 3.73191e-10 Force max component initial, final = 0.0272373 1.60372e-10 Final line search alpha, max atom move = 0.5 8.01859e-11 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8118 | 3.8118 | 3.8118 | 0.0 | 87.87 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.59 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 3.42 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.03 Other | | 0.3506 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 929484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929484 -10.860153 -10.860153 -0.75177492 10.663416 -10.596284 -2.3224567 -10.860153 0 929500 -10.860166 -10.860166 0.11238185 0.065364156 0.25002124 0.02176015 -10.860166 0 929600 -10.860167 -10.860167 0.035543665 -0.031846382 0.021185637 0.11729174 -10.860167 0 929700 -10.860167 -10.860167 0.064425494 -0.020364452 0.11558478 0.098056153 -10.860167 0 929800 -10.860167 -10.860167 0.023851987 -0.022296129 -0.013385099 0.10723719 -10.860167 0 929900 -10.860167 -10.860167 0.007725465 0.0024395725 0.021302075 -0.00056525276 -10.860167 0 930000 -10.860167 -10.860167 8.6805824e-05 6.7891474e-05 0.00011434508 7.8180923e-05 -10.860167 0 930100 -10.860167 -10.860167 8.995133e-06 6.8323901e-06 -1.1974266e-06 2.1350436e-05 -10.860167 0 930190 -10.860167 -10.860167 -7.5035325e-11 8.692023e-11 -3.2290924e-10 1.0883031e-11 -10.860167 0 Loop time of 4.19721 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8601529198 -10.8601672629 -10.8601672629 Force two-norm initial, final = 0.0399711 9.29168e-12 Force max component initial, final = 0.0279814 2.52329e-12 Final line search alpha, max atom move = 0.5 1.26165e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7675 | 3.7675 | 3.7675 | 0.0 | 89.76 Neigh | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.03 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 2.43 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.03 Other | | 0.3248 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 930190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930190 -10.858179 -10.858179 2.6523607 10.099963 -10.207141 8.0642606 -10.858179 0 930200 -10.858215 -10.858215 -3.1376173 0.98408622 -4.7496105 -5.6473277 -10.858215 0 930300 -10.858226 -10.858226 -0.16394394 -0.035726083 -0.19776619 -0.25833954 -10.858226 0 930400 -10.858226 -10.858226 -0.11677286 -0.013702611 -0.2277275 -0.10888848 -10.858226 0 930500 -10.858226 -10.858226 -0.008480826 0.024829625 -0.021863931 -0.028408172 -10.858226 0 930600 -10.858226 -10.858226 0.00075845659 0.0012589224 0.0057379333 -0.0047214859 -10.858226 0 930700 -10.858226 -10.858226 -0.00017692088 -0.00030763208 -0.0001133586 -0.00010977195 -10.858226 0 930712 -10.858226 -10.858226 0.00039377526 4.2891099e-05 7.1926825e-06 0.001131242 -10.858226 0 Loop time of 3.11454 on 1 procs for 522 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 = -10.858179142 -10.8582264833 -10.8582264833 Force two-norm initial, final = 0.0435364 3.01052e-06 Force max component initial, final = 0.0267834 2.96823e-06 Final line search alpha, max atom move = 1 2.96823e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7241 | 2.7241 | 2.7241 | 0.0 | 87.46 Neigh | 0.02461 | 0.02461 | 0.02461 | 0.0 | 0.79 Comm | 0.075742 | 0.075742 | 0.075742 | 0.0 | 2.43 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.03 Other | | 0.2889 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 930712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930712 -10.853368 -10.853368 6.5056069 8.5752848 -9.0620614 20.003597 -10.853368 0 930800 -10.853587 -10.853587 -0.27779408 -0.39883022 -0.73178833 0.29723631 -10.853587 0 930900 -10.853588 -10.853588 0.11563717 0.15015929 0.086597759 0.11015445 -10.853588 0 931000 -10.853588 -10.853588 -0.10542178 -0.096573343 -0.021154779 -0.19853721 -10.853588 0 931100 -10.853588 -10.853588 -0.082190376 -0.029129558 -0.11366795 -0.10377362 -10.853588 0 931200 -10.853588 -10.853588 0.0031358611 0.0055228533 0.0027443391 0.0011403911 -10.853588 0 931300 -10.853588 -10.853588 -0.0001844593 -0.00028186634 -7.1543261e-05 -0.00019996829 -10.853588 0 931353 -10.853588 -10.853588 1.9156923e-05 -7.0825458e-06 4.4970515e-05 1.9582799e-05 -10.853588 0 Loop time of 3.84282 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 = -10.8533675153 -10.8535880484 -10.8535880484 Force two-norm initial, final = 0.063079 1.51272e-07 Force max component initial, final = 0.0524937 1.18063e-07 Final line search alpha, max atom move = 1 1.18063e-07 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3127 | 3.3127 | 3.3127 | 0.0 | 86.20 Neigh | 0.049227 | 0.049227 | 0.049227 | 0.0 | 1.28 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 3.68 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.03 Other | | 0.338 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 931353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931353 -10.846096 -10.846096 10.073646 6.2861082 -7.3378154 31.272645 -10.846096 0 931400 -10.846583 -10.846583 0.16622096 -0.087372887 0.12233029 0.46370549 -10.846583 0 931500 -10.846596 -10.846596 0.18633703 0.24336554 0.46884588 -0.15320033 -10.846596 0 931600 -10.846597 -10.846597 0.066827519 0.18723036 0.075103485 -0.061851282 -10.846597 0 931700 -10.846598 -10.846598 0.078283809 0.10585339 0.1725012 -0.043503171 -10.846598 0 931800 -10.846598 -10.846598 0.013305605 0.016843131 0.0062217785 0.016851906 -10.846598 0 931900 -10.846598 -10.846598 -0.002169518 -0.0012603069 -0.0021467516 -0.0031014957 -10.846598 0 932000 -10.846598 -10.846598 6.5220927e-06 2.8950006e-06 6.291263e-06 1.0380015e-05 -10.846598 0 932059 -10.846598 -10.846598 -5.6115084e-09 -1.2928221e-07 8.5001097e-08 2.7446589e-08 -10.846598 0 Loop time of 4.28426 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8460956425 -10.8465977171 -10.8465977171 Force two-norm initial, final = 0.0879843 6.31074e-09 Force max component initial, final = 0.0820837 1.47202e-09 Final line search alpha, max atom move = 0.5 7.36012e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4064 | 3.4064 | 3.4064 | 0.0 | 79.51 Neigh | 0.09348 | 0.09348 | 0.09348 | 0.0 | 2.18 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 2.98 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.51 Other | | 0.6348 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932059 -10.837204 -10.837204 12.643526 3.5802858 -5.5011771 39.85147 -10.837204 0 932100 -10.837958 -10.837958 1.9983732 2.3666054 2.1558615 1.4726527 -10.837958 0 932200 -10.837985 -10.837985 -0.080879641 -0.051994247 -0.15115048 -0.039494198 -10.837985 0 932300 -10.837985 -10.837985 -0.0043225341 -0.0063898028 -0.003096295 -0.0034815044 -10.837985 0 932400 -10.837985 -10.837985 -2.7257021e-05 -0.0001738552 -3.8261711e-05 0.00013034584 -10.837985 0 932417 -10.837985 -10.837985 2.9940644e-07 -1.4481381e-05 -1.9912157e-05 3.5291757e-05 -10.837985 0 Loop time of 2.21874 on 1 procs for 358 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 = -10.8372043142 -10.8379852707 -10.8379852707 Force two-norm initial, final = 0.108719 1.31097e-07 Force max component initial, final = 0.104637 9.26509e-08 Final line search alpha, max atom move = 0.5 4.63254e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9298 | 1.9298 | 1.9298 | 0.0 | 86.98 Neigh | 0.072077 | 0.072077 | 0.072077 | 0.0 | 3.25 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 1.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.03 Other | | 0.1816 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 932417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932417 -10.827637 -10.827637 14.083943 1.0755974 -3.8958693 45.0721 -10.827637 0 932500 -10.828597 -10.828597 -0.24485616 -0.11180952 -0.13088802 -0.49187095 -10.828597 0 932600 -10.8286 -10.8286 0.01563223 -0.073555352 0.241334 -0.12088196 -10.8286 0 932700 -10.8286 -10.8286 -0.0036393253 -0.021902573 0.047159832 -0.036175235 -10.8286 0 932800 -10.8286 -10.8286 -0.0046082237 0.011395673 -0.022678173 -0.0025421708 -10.8286 0 932900 -10.8286 -10.8286 -0.0017053871 -0.0012536575 -0.00017769764 -0.0036848062 -10.8286 0 933000 -10.8286 -10.8286 -0.00010830901 -6.6214317e-05 -7.2715985e-05 -0.00018599672 -10.8286 0 933058 -10.8286 -10.8286 -6.9379676e-06 1.9282935e-05 -1.5874771e-05 -2.4222066e-05 -10.8286 0 Loop time of 3.89058 on 1 procs for 641 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 = -10.8276365688 -10.8286001156 -10.8286001156 Force two-norm initial, final = 0.121829 1.05198e-07 Force max component initial, final = 0.118396 6.36187e-08 Final line search alpha, max atom move = 1 6.36187e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1367 | 3.1367 | 3.1367 | 0.0 | 80.62 Neigh | 0.051453 | 0.051453 | 0.051453 | 0.0 | 1.32 Comm | 0.15832 | 0.15832 | 0.15832 | 0.0 | 4.07 Output | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.53 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.03 Other | | 0.5222 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 933058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933058 -10.818183 -10.818183 14.623912 -0.70871751 -2.5649039 47.145356 -10.818183 0 933100 -10.819159 -10.819159 -2.6928296 -0.033404984 -4.8503955 -3.1946882 -10.819159 0 933200 -10.819204 -10.819204 -0.32869344 -0.50300387 -0.49991341 0.016836956 -10.819204 0 933300 -10.819205 -10.819205 -0.14555075 -0.27895116 -0.06257008 -0.095131019 -10.819205 0 933400 -10.819205 -10.819205 -0.045481934 -0.13939543 0.067293274 -0.064343647 -10.819205 0 933500 -10.819205 -10.819205 -0.0013791959 0.017243826 -0.0079182178 -0.013463196 -10.819205 0 933600 -10.819205 -10.819205 0.00044863202 0.00032174131 0.00087985181 0.00014430294 -10.819205 0 933700 -10.819205 -10.819205 8.8291864e-05 0.00011974454 1.0292441e-05 0.00013483862 -10.819205 0 933764 -10.819205 -10.819205 1.279426e-09 1.5335779e-07 -1.024445e-07 -4.7075013e-08 -10.819205 0 Loop time of 4.28658 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8181832641 -10.819205366 -10.819205366 Force two-norm initial, final = 0.127066 4.87242e-09 Force max component initial, final = 0.123905 1.06796e-09 Final line search alpha, max atom move = 0.5 5.33978e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.639 | 3.639 | 3.639 | 0.0 | 84.89 Neigh | 0.091505 | 0.091505 | 0.091505 | 0.0 | 2.13 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 2.79 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.03 Other | | 0.4347 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 933764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933764 -10.8094 -10.8094 14.405986 -1.7275852 -1.5378794 46.483423 -10.8094 0 933800 -10.810298 -10.810298 2.1510664 1.4754237 1.4797943 3.4979811 -10.810298 0 933900 -10.81037 -10.81037 0.38074654 -0.026984041 0.18298135 0.9862423 -10.81037 0 934000 -10.810372 -10.810372 0.025533128 -0.11297838 -0.027402114 0.21697988 -10.810372 0 934100 -10.810372 -10.810372 -0.023594945 -0.070065343 -0.037695571 0.03697608 -10.810372 0 934200 -10.810372 -10.810372 -0.018883578 -0.0093823743 -0.010674977 -0.036593383 -10.810372 0 934300 -10.810372 -10.810372 -0.0050536531 -0.0028483756 -0.010184813 -0.0021277704 -10.810372 0 934400 -10.810372 -10.810372 -0.0020494325 -0.0070474349 0.00049088557 0.00040825181 -10.810372 0 934490 -10.810372 -10.810372 0.00023922353 0.00069411526 0.00012497317 -0.00010141782 -10.810372 0 Loop time of 4.42952 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 = -10.8094002591 -10.8103717592 -10.8103717592 Force two-norm initial, final = 0.12516 1.9105e-06 Force max component initial, final = 0.122235 1.82657e-06 Final line search alpha, max atom move = 1 1.82657e-06 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5455 | 3.5455 | 3.5455 | 0.0 | 80.04 Neigh | 0.099516 | 0.099516 | 0.099516 | 0.0 | 2.25 Comm | 0.20275 | 0.20275 | 0.20275 | 0.0 | 4.58 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.03 Other | | 0.5801 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 33 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 : 934490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934490 -10.801602 -10.801602 13.451969 -2.2963005 -0.87920418 43.531411 -10.801602 0 934500 -10.80227 -10.80227 2.3287874 0.89879442 6.0260103 0.061557399 -10.80227 0 934600 -10.802442 -10.802442 -0.056863459 0.0064733365 -0.10257928 -0.074484437 -10.802442 0 934700 -10.802443 -10.802443 0.019488187 -0.0066538677 -0.12585001 0.19096844 -10.802443 0 934800 -10.802443 -10.802443 0.11072547 0.080381142 0.004392041 0.24740324 -10.802443 0 934900 -10.802443 -10.802443 0.00062435942 0.0062485014 0.00053379765 -0.0049092208 -10.802443 0 935000 -10.802443 -10.802443 0.00026091955 0.00091519786 9.5996708e-05 -0.00022843592 -10.802443 0 935100 -10.802443 -10.802443 2.6824678e-05 1.4211068e-05 5.3009316e-05 1.325365e-05 -10.802443 0 935200 -10.802443 -10.802443 -3.8016745e-07 -5.4256648e-08 -9.0399345e-07 -1.8225223e-07 -10.802443 0 935214 -10.802443 -10.802443 -1.0545826e-07 4.1669205e-06 1.0953792e-07 -4.5928332e-06 -10.802443 0 Loop time of 4.4295 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 = -10.8016020954 -10.8024430769 -10.8024430769 Force two-norm initial, final = 0.117195 2.79818e-08 Force max component initial, final = 0.114539 1.20842e-08 Final line search alpha, max atom move = 1 1.20842e-08 Iterations, force evaluations = 724 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6172 | 3.6172 | 3.6172 | 0.0 | 81.66 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 3.95 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 3.75 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.03 Other | | 0.4696 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 37 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 : 935214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935214 -10.803323 -10.803323 -1.4197817 -0.22386406 0.50937999 -4.544861 -10.803323 0 935300 -10.803334 -10.803334 -0.13626024 -0.083295377 -0.065303891 -0.26018144 -10.803334 0 935400 -10.803334 -10.803334 0.011071642 0.0026142937 0.0057711785 0.024829455 -10.803334 0 935500 -10.803334 -10.803334 -0.017504923 -0.021919793 -0.014222605 -0.01637237 -10.803334 0 935600 -10.803334 -10.803334 -9.5196895e-05 -0.00050377486 0.00016211215 5.6072021e-05 -10.803334 0 935700 -10.803334 -10.803334 0.00020317975 0.00039518967 0.00012135599 9.2993601e-05 -10.803334 0 935800 -10.803334 -10.803334 1.0301127e-06 2.3018859e-06 -4.23418e-07 1.2118702e-06 -10.803334 0 935900 -10.803334 -10.803334 -2.9215966e-09 -7.84784e-09 1.8207406e-09 -2.7376903e-09 -10.803334 0 936000 -10.803334 -10.803334 -3.8097904e-09 -8.6513242e-09 -3.0570744e-09 2.7902734e-10 -10.803334 0 936100 -10.803334 -10.803334 -1.3823509e-09 -7.9814494e-10 -3.2230798e-09 -1.2582804e-10 -10.803334 0 936131 -10.803334 -10.803334 9.8288703e-10 4.8741082e-11 2.1279547e-09 7.7196528e-10 -10.803334 0 Loop time of 5.44039 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8033230871 -10.8033337164 -10.8033337164 Force two-norm initial, final = 0.0123128 6.04337e-12 Force max component initial, final = 0.0119653 5.60186e-12 Final line search alpha, max atom move = 1 5.60186e-12 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6048 | 4.6048 | 4.6048 | 0.0 | 84.64 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.02 Comm | 0.19153 | 0.19153 | 0.19153 | 0.0 | 3.52 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.03 Other | | 0.6408 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936131 -10.795775 -10.795775 11.815394 -2.8372586 -0.33846516 38.621907 -10.795775 0 936200 -10.79641 -10.79641 -1.3538361 -2.0294369 -2.3927557 0.3606843 -10.79641 0 936300 -10.796432 -10.796432 0.56100044 -0.23761173 0.47644625 1.4441668 -10.796432 0 936400 -10.796438 -10.796438 -0.23639746 -0.29535764 -0.49019996 0.076365204 -10.796438 0 936500 -10.796439 -10.796439 0.0042982653 0.046253409 0.026180315 -0.059538929 -10.796439 0 936600 -10.796439 -10.796439 0.049981077 0.019011916 0.074095748 0.056835568 -10.796439 0 936700 -10.796439 -10.796439 0.00091366331 -0.0036603782 0.0034670202 0.0029343479 -10.796439 0 936800 -10.796439 -10.796439 0.00044027761 0.00014180871 0.0021623245 -0.00098330038 -10.796439 0 936900 -10.796439 -10.796439 -0.00059049653 -0.00037018547 -0.0047737696 0.0033724655 -10.796439 0 937000 -10.796439 -10.796439 0.0012954694 0.001407324 0.0010418133 0.0014372709 -10.796439 0 937079 -10.796439 -10.796439 -4.6449714e-05 -6.1964161e-05 -3.1741772e-05 -4.564321e-05 -10.796439 0 Loop time of 5.82315 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 = -10.7957750288 -10.7964394194 -10.7964394194 Force two-norm initial, final = 0.104081 2.199e-07 Force max component initial, final = 0.101673 1.63221e-07 Final line search alpha, max atom move = 1 1.63221e-07 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8473 | 4.8473 | 4.8473 | 0.0 | 83.24 Neigh | 0.17952 | 0.17952 | 0.17952 | 0.0 | 3.08 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 2.64 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.03 Other | | 0.6405 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 937079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937079 -10.790101 -10.790101 9.8070094 -3.3783386 -0.11685889 32.916226 -10.790101 0 937100 -10.790531 -10.790531 -0.39272462 2.3644727 -3.0032807 -0.53936589 -10.790531 0 937200 -10.79059 -10.79059 0.0051596424 -0.0034075128 0.02123912 -0.00235268 -10.79059 0 937300 -10.79059 -10.79059 -0.0018673321 0.0087384151 -0.020405268 0.0060648568 -10.79059 0 937400 -10.79059 -10.79059 -7.5451544e-05 -0.00099442783 0.00072596581 4.2107388e-05 -10.79059 0 937500 -10.79059 -10.79059 -1.134008e-05 -5.8815929e-05 0.00012004936 -9.5253672e-05 -10.79059 0 937504 -10.79059 -10.79059 3.4319514e-06 9.3222562e-06 3.1054128e-06 -2.1318149e-06 -10.79059 0 Loop time of 2.58861 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.790100516 -10.7905904122 -10.7905904122 Force two-norm initial, final = 0.0889482 4.45535e-07 Force max component initial, final = 0.0866983 9.72887e-08 Final line search alpha, max atom move = 0.5 4.86443e-08 Iterations, force evaluations = 425 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1423 | 2.1423 | 2.1423 | 0.0 | 82.76 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 4.29 Comm | 0.073022 | 0.073022 | 0.073022 | 0.0 | 2.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.2611 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 937504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937504 -10.785415 -10.785415 7.99858 -3.2681912 0.078783606 27.185148 -10.785415 0 937600 -10.785736 -10.785736 -0.13752629 -1.5455866 0.69696359 0.43604411 -10.785736 0 937700 -10.785753 -10.785753 0.7720292 1.1304215 1.0577762 0.12788992 -10.785753 0 937800 -10.785756 -10.785756 -0.10654349 0.14326258 -0.15426895 -0.30862408 -10.785756 0 937900 -10.785756 -10.785756 0.042058209 0.10401535 0.02496667 -0.0028073945 -10.785756 0 938000 -10.785757 -10.785757 0.050771572 0.078866726 0.013867157 0.059580834 -10.785757 0 938100 -10.785757 -10.785757 0.0099172735 -0.012619831 -0.018861448 0.0612331 -10.785757 0 938200 -10.785757 -10.785757 -0.014854975 -0.042567612 -0.0018144262 -0.00018288836 -10.785757 0 938300 -10.785757 -10.785757 -0.0011493682 -0.00083072735 0.0006734462 -0.0032908233 -10.785757 0 938400 -10.785757 -10.785757 0.00023825807 0.00022676773 0.0002817345 0.00020627199 -10.785757 0 938500 -10.785757 -10.785757 -2.8295735e-06 -3.6544487e-05 -1.6184597e-05 4.4240363e-05 -10.785757 0 938525 -10.785757 -10.785757 5.211313e-05 0.000133848 8.6869634e-05 -6.4378243e-05 -10.785757 0 Loop time of 6.0945 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7854150265 -10.7857565475 -10.7857565475 Force two-norm initial, final = 0.0736257 5.30304e-07 Force max component initial, final = 0.0716357 3.5286e-07 Final line search alpha, max atom move = 1 3.5286e-07 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9693 | 4.9693 | 4.9693 | 0.0 | 81.54 Neigh | 0.04718 | 0.04718 | 0.04718 | 0.0 | 0.77 Comm | 0.23192 | 0.23192 | 0.23192 | 0.0 | 3.81 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.37 Other | | 0.8232 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938525 -10.781683 -10.781683 6.5083536 -2.5120115 0.26346519 21.773607 -10.781683 0 938600 -10.781894 -10.781894 -0.25306335 -1.1554201 0.39225428 0.0039757213 -10.781894 0 938700 -10.781905 -10.781905 -0.32282202 0.37095314 -0.048616126 -1.2908031 -10.781905 0 938800 -10.781907 -10.781907 0.14892412 0.33382144 0.072550201 0.040400707 -10.781907 0 938900 -10.781907 -10.781907 0.11509648 0.052199462 0.098433603 0.19465638 -10.781907 0 939000 -10.781907 -10.781907 -0.034265022 -0.014792108 -0.014196374 -0.073806582 -10.781907 0 939100 -10.781907 -10.781907 0.0078387 0.0018781271 -0.0029962651 0.024634238 -10.781907 0 939200 -10.781907 -10.781907 -0.00028437604 0.0033093056 0.0011394711 -0.0053019049 -10.781907 0 939240 -10.781907 -10.781907 -1.0317636e-05 0.00015565628 -0.00025787718 7.1267988e-05 -10.781907 0 Loop time of 4.29096 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 = -10.7816831758 -10.781907482 -10.781907482 Force two-norm initial, final = 0.0589576 1.75749e-06 Force max component initial, final = 0.0573979 6.79986e-07 Final line search alpha, max atom move = 1 6.79986e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5841 | 3.5841 | 3.5841 | 0.0 | 83.53 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.53 Comm | 0.25023 | 0.25023 | 0.25023 | 0.0 | 5.83 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.03 Other | | 0.4321 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 939240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939240 -10.778882 -10.778882 5.0826496 -1.5724179 0.3200465 16.50032 -10.778882 0 939300 -10.779012 -10.779012 0.084853773 -0.72271678 0.84384969 0.13342842 -10.779012 0 939400 -10.779015 -10.779015 -0.033531116 -0.014786689 -0.036895804 -0.048910856 -10.779015 0 939500 -10.779015 -10.779015 0.00093014557 -0.0010131551 0.0022706051 0.0015329868 -10.779015 0 939575 -10.779015 -10.779015 1.6587295e-05 6.7523583e-08 -5.8849731e-06 5.5579335e-05 -10.779015 0 Loop time of 2.05197 on 1 procs for 335 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 = -10.7788821365 -10.7790146932 -10.7790146932 Force two-norm initial, final = 0.0446088 2.0576e-07 Force max component initial, final = 0.043511 1.46564e-07 Final line search alpha, max atom move = 1 1.46564e-07 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 80.41 Neigh | 0.063457 | 0.063457 | 0.063457 | 0.0 | 3.09 Comm | 0.085646 | 0.085646 | 0.085646 | 0.0 | 4.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.03 Other | | 0.2521 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 939575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939575 -10.776971 -10.776971 3.572946 -0.8291427 0.26385634 11.284124 -10.776971 0 939600 -10.77703 -10.77703 0.15684919 0.16019934 0.22729224 0.08305601 -10.77703 0 939700 -10.777035 -10.777035 -0.10456681 -0.1661536 -0.053368173 -0.094178668 -10.777035 0 939800 -10.777035 -10.777035 -0.083110954 -0.039281922 -0.10682032 -0.10323062 -10.777035 0 939900 -10.777035 -10.777035 -0.055000731 0.038471467 -0.077130709 -0.12634295 -10.777035 0 940000 -10.777036 -10.777036 -0.13518051 -0.1979627 -0.23482617 0.027247354 -10.777036 0 940100 -10.777036 -10.777036 -0.018644638 -0.01236736 -0.067486428 0.023919873 -10.777036 0 940200 -10.777036 -10.777036 -0.0047061385 0.0015937659 -0.012779309 -0.0029328727 -10.777036 0 940300 -10.777036 -10.777036 -3.6357831e-05 0.00057307964 -8.7805409e-05 -0.00059434773 -10.777036 0 940400 -10.777036 -10.777036 -0.00056181982 -0.0007906784 0.001000392 -0.0018951731 -10.777036 0 940500 -10.777036 -10.777036 -1.0291035e-05 2.2554996e-06 -1.2740195e-05 -2.0388408e-05 -10.777036 0 Loop time of 5.53684 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.776971273 -10.7770357734 -10.7770357734 Force two-norm initial, final = 0.0304756 7.21352e-08 Force max component initial, final = 0.0297637 5.37787e-08 Final line search alpha, max atom move = 1 5.37787e-08 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7851 | 4.7851 | 4.7851 | 0.0 | 86.42 Neigh | 0.041991 | 0.041991 | 0.041991 | 0.0 | 0.76 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 3.03 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.03 Other | | 0.5399 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 940500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940500 -10.775903 -10.775903 2.1176187 -0.20410007 0.23910094 6.3178552 -10.775903 0 940600 -10.775924 -10.775924 -0.008221935 0.12789239 -0.021813166 -0.13074503 -10.775924 0 940700 -10.775925 -10.775925 -0.0458441 -0.13962915 0.072879088 -0.070782235 -10.775925 0 940800 -10.775925 -10.775925 0.0049508051 0.018652138 -0.016937274 0.013137552 -10.775925 0 940900 -10.775925 -10.775925 0.0084857948 -0.024999522 0.037864931 0.012591975 -10.775925 0 940973 -10.775925 -10.775925 -0.00029338364 0.00080267537 -0.0019334734 0.00025064714 -10.775925 0 Loop time of 2.82847 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 = -10.775903325 -10.7759248901 -10.7759248901 Force two-norm initial, final = 0.017056 6.16662e-06 Force max component initial, final = 0.0166675 5.10129e-06 Final line search alpha, max atom move = 1 5.10129e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4474 | 2.4474 | 2.4474 | 0.0 | 86.53 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.80 Comm | 0.074022 | 0.074022 | 0.074022 | 0.0 | 2.62 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.03 Other | | 0.2834 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 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 : 940973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940973 -10.775653 -10.775653 0.53575646 -0.046359746 0.18883712 1.464792 -10.775653 0 941000 -10.775655 -10.775655 -0.0020146984 -0.011379813 -0.010675205 0.016010923 -10.775655 0 941100 -10.775656 -10.775656 0.0038865153 0.01344183 0.01737704 -0.019159324 -10.775656 0 941200 -10.775656 -10.775656 -0.01615816 0.011134383 0.003567003 -0.063175866 -10.775656 0 941300 -10.775656 -10.775656 -0.013162081 -0.0075188793 -0.0051591422 -0.026808223 -10.775656 0 941400 -10.775656 -10.775656 -0.00014144341 0.0013951351 -0.0018612587 4.1793404e-05 -10.775656 0 941500 -10.775656 -10.775656 0.00082130682 0.00034851106 0.0012167549 0.00089865451 -10.775656 0 941600 -10.775656 -10.775656 -0.0004027248 -0.00083596799 1.0302533e-06 -0.00037323666 -10.775656 0 941700 -10.775656 -10.775656 5.0718401e-05 0.00041515228 4.3431031e-05 -0.0003064281 -10.775656 0 941714 -10.775656 -10.775656 -1.9744303e-06 -8.6413281e-06 1.2362524e-05 -9.6444863e-06 -10.775656 0 Loop time of 4.43039 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7756533544 -10.7756555309 -10.7756555309 Force two-norm initial, final = 0.00405813 2.13797e-07 Force max component initial, final = 0.00386477 5.84867e-08 Final line search alpha, max atom move = 0.5 2.92434e-08 Iterations, force evaluations = 741 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9032 | 3.9032 | 3.9032 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086951 | 0.086951 | 0.086951 | 0.0 | 1.96 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.03 Other | | 0.4386 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941714 -10.776213 -10.776213 -1.2283225 -0.40410256 0.064888645 -3.3457537 -10.776213 0 941800 -10.776219 -10.776219 -0.0387551 -0.017546012 -0.05173908 -0.046980207 -10.776219 0 941900 -10.776219 -10.776219 0.011536263 0.0054834862 0.033699539 -0.0045742358 -10.776219 0 942000 -10.776219 -10.776219 -0.00028854846 -0.005656898 -0.0026630392 0.0074542918 -10.776219 0 942100 -10.776219 -10.776219 -1.0736438e-05 -0.00018249779 0.00039826496 -0.00024797649 -10.776219 0 942112 -10.776219 -10.776219 -0.0001220775 -0.00016200161 -0.00013847065 -6.5760253e-05 -10.776219 0 Loop time of 2.3808 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 = -10.776212577 -10.7762191239 -10.7762191239 Force two-norm initial, final = 0.00909043 8.5094e-07 Force max component initial, final = 0.00882783 4.27422e-07 Final line search alpha, max atom move = 1 4.27422e-07 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0652 | 2.0652 | 2.0652 | 0.0 | 86.75 Neigh | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.05 Comm | 0.087322 | 0.087322 | 0.087322 | 0.0 | 3.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.03 Other | | 0.2262 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942112 -10.777592 -10.777592 -2.5600453 0.059857527 0.033075795 -7.7730691 -10.777592 0 942200 -10.777624 -10.777624 -0.27802371 -0.3382317 -0.34200885 -0.15383058 -10.777624 0 942300 -10.777624 -10.777624 0.011729631 -0.0046809325 0.0068662248 0.033003601 -10.777624 0 942400 -10.777625 -10.777625 -0.0020981595 -0.00091481885 2.9129315e-05 -0.005408789 -10.777625 0 942500 -10.777625 -10.777625 -0.004804829 -0.0079989988 -0.0056634458 -0.00075204247 -10.777625 0 942580 -10.777625 -10.777625 -0.00011166923 -2.4593904e-05 -0.00014088038 -0.00016953339 -10.777625 0 Loop time of 2.80089 on 1 procs for 468 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 = -10.7775917146 -10.7776245322 -10.7776245322 Force two-norm initial, final = 0.0209388 7.4281e-07 Force max component initial, final = 0.0205081 4.47281e-07 Final line search alpha, max atom move = 1 4.47281e-07 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3392 | 2.3392 | 2.3392 | 0.0 | 83.51 Neigh | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.80 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 4.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.02132 | 0.02132 | 0.02132 | 0.0 | 0.76 Other | | 0.3033 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 942580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942580 -10.77982 -10.77982 -3.7668899 0.79738316 -0.040519458 -12.057533 -10.77982 0 942600 -10.779889 -10.779889 -0.078580296 0.093948572 -0.41390405 0.084214586 -10.779889 0 942700 -10.7799 -10.7799 -0.03653883 -0.18570371 -0.044360846 0.12044806 -10.7799 0 942800 -10.7799 -10.7799 -0.005258403 0.023745864 -0.025629573 -0.0138915 -10.7799 0 942900 -10.7799 -10.7799 -0.00052078162 -0.0044126786 0.002775941 7.4392812e-05 -10.7799 0 943000 -10.7799 -10.7799 -3.7029054e-06 4.8517195e-06 -1.3937965e-05 -2.0224711e-06 -10.7799 0 943100 -10.7799 -10.7799 5.9949282e-07 6.0402231e-07 9.0294647e-07 2.9150968e-07 -10.7799 0 943200 -10.7799 -10.7799 -2.1951304e-06 -3.4352323e-06 -1.8032432e-06 -1.3469158e-06 -10.7799 0 943285 -10.7799 -10.7799 -3.217691e-09 3.0205303e-08 -5.1593994e-08 1.1735618e-08 -10.7799 0 Loop time of 4.26736 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7798203141 -10.7798999222 -10.7798999222 Force two-norm initial, final = 0.0325465 1.81383e-10 Force max component initial, final = 0.0318077 1.36079e-10 Final line search alpha, max atom move = 0.5 6.80396e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6833 | 3.6833 | 3.6833 | 0.0 | 86.31 Neigh | 0.024608 | 0.024608 | 0.024608 | 0.0 | 0.58 Comm | 0.18814 | 0.18814 | 0.18814 | 0.0 | 4.41 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.03 Other | | 0.3697 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 943285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943285 -10.782942 -10.782942 -4.9177703 1.6772206 -0.14040959 -16.290122 -10.782942 0 943300 -10.783064 -10.783064 0.00076246851 1.775613 1.4033967 -3.1767223 -10.783064 0 943400 -10.783086 -10.783086 -0.54928493 -0.68003582 -0.45994135 -0.50787762 -10.783086 0 943500 -10.783087 -10.783087 -0.029373191 0.0042986996 -0.31028381 0.21786554 -10.783087 0 943600 -10.783088 -10.783088 0.17728967 0.11902612 0.25159532 0.16124756 -10.783088 0 943700 -10.783089 -10.783089 0.012367121 -0.0012170927 0.019094624 0.019223832 -10.783089 0 943800 -10.783089 -10.783089 -0.0017994328 0.012344617 -0.0020963843 -0.015646531 -10.783089 0 943900 -10.783089 -10.783089 -0.002059655 -0.0018839127 -0.0035189443 -0.00077610813 -10.783089 0 944000 -10.783089 -10.783089 -6.2511025e-05 0.00012124014 -8.9344107e-05 -0.00021942911 -10.783089 0 944038 -10.783089 -10.783089 9.8280335e-05 0.00058967154 3.8914318e-05 -0.00033374485 -10.783089 0 Loop time of 4.58915 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 = -10.7829418371 -10.783088721 -10.783088721 Force two-norm initial, final = 0.0441006 1.94223e-06 Force max component initial, final = 0.0429643 1.55477e-06 Final line search alpha, max atom move = 1 1.55477e-06 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9689 | 3.9689 | 3.9689 | 0.0 | 86.49 Neigh | 0.065612 | 0.065612 | 0.065612 | 0.0 | 1.43 Comm | 0.084452 | 0.084452 | 0.084452 | 0.0 | 1.84 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.062775 | 0.062775 | 0.062775 | 0.0 | 1.37 Other | | 0.4071 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 944038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944038 -10.786991 -10.786991 -5.9818925 2.6014116 -0.089828397 -20.457261 -10.786991 0 944100 -10.78722 -10.78722 -0.062613363 -0.040612825 -0.045524108 -0.10170316 -10.78722 0 944200 -10.787225 -10.787225 -0.011398918 -0.030508741 -0.11123203 0.10754402 -10.787225 0 944300 -10.787225 -10.787225 -0.071004246 -0.059052742 -0.070575825 -0.083384172 -10.787225 0 944400 -10.787225 -10.787225 -0.0029012122 -0.00063944115 -0.0023464342 -0.0057177614 -10.787225 0 944500 -10.787225 -10.787225 -0.0017385561 -0.0014851235 -0.0050150579 0.0012845131 -10.787225 0 944600 -10.787225 -10.787225 7.982146e-05 -5.9391474e-05 1.6983578e-05 0.00028187227 -10.787225 0 944700 -10.787225 -10.787225 4.2200094e-06 9.396072e-06 3.1425553e-06 1.214009e-07 -10.787225 0 944744 -10.787225 -10.787225 -2.4779726e-09 1.1881381e-08 -9.1641322e-09 -1.0151167e-08 -10.787225 0 Loop time of 4.3146 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.786991075 -10.7872252906 -10.7872252906 Force two-norm initial, final = 0.0555182 3.70616e-09 Force max component initial, final = 0.0539402 8.8123e-10 Final line search alpha, max atom move = 0.5 4.40615e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5766 | 3.5766 | 3.5766 | 0.0 | 82.89 Neigh | 0.071984 | 0.071984 | 0.071984 | 0.0 | 1.67 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 3.24 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.03 Other | | 0.5245 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944744 -10.791991 -10.791991 -7.1460736 3.1705741 0.084710535 -24.693505 -10.791991 0 944800 -10.792314 -10.792314 -1.0566785 -0.32603208 -3.1229762 0.27897271 -10.792314 0 944900 -10.792331 -10.792331 -0.21921939 0.044862734 -1.3664747 0.66395383 -10.792331 0 945000 -10.792335 -10.792335 -0.089085238 0.13701314 0.02787486 -0.43214372 -10.792335 0 945100 -10.792335 -10.792335 -0.0040403838 -0.0064274687 -0.23503408 0.22934039 -10.792335 0 945200 -10.792335 -10.792335 -0.011958694 -0.024581743 -0.023839357 0.012545017 -10.792335 0 945300 -10.792336 -10.792336 -0.00034391193 -0.0011324366 0.0014597927 -0.0013590919 -10.792336 0 945400 -10.792336 -10.792336 -7.9186378e-05 0.00043341296 -0.00088903333 0.00021806123 -10.792336 0 945450 -10.792336 -10.792336 -9.0034496e-09 1.4676192e-08 -7.4041372e-08 3.2354831e-08 -10.792336 0 Loop time of 4.28018 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7919907514 -10.7923355032 -10.7923355032 Force two-norm initial, final = 0.0670028 3.92222e-08 Force max component initial, final = 0.0650884 7.55311e-09 Final line search alpha, max atom move = 0.5 3.77655e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7409 | 3.7409 | 3.7409 | 0.0 | 87.40 Neigh | 0.049354 | 0.049354 | 0.049354 | 0.0 | 1.15 Comm | 0.094817 | 0.094817 | 0.094817 | 0.0 | 2.22 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.3935 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 945450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945450 -10.797967 -10.797967 -8.640665 2.9883177 0.23618291 -29.146496 -10.797967 0 945500 -10.798419 -10.798419 -1.34861 0.015461045 -1.4334916 -2.6277995 -10.798419 0 945600 -10.798443 -10.798443 -0.024632439 -0.213591 -0.53229824 0.67199193 -10.798443 0 945700 -10.798449 -10.798449 0.020320254 0.02998715 0.034833838 -0.0038602272 -10.798449 0 945800 -10.79845 -10.79845 -0.0040452974 -0.034418411 0.02023756 0.0020449584 -10.79845 0 945900 -10.79845 -10.79845 0.0037260008 0.001946156 0.0033732509 0.0058585956 -10.79845 0 946000 -10.79845 -10.79845 0.00022422549 0.00028863096 0.00039365836 -9.6128381e-06 -10.79845 0 946100 -10.79845 -10.79845 4.0086892e-07 2.183658e-06 -1.3109407e-07 -8.499572e-07 -10.79845 0 946175 -10.79845 -10.79845 -1.7947539e-07 -1.1326933e-07 -6.7366972e-07 2.4851287e-07 -10.79845 0 Loop time of 4.39942 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 = -10.7979673751 -10.7984495103 -10.7984495103 Force two-norm initial, final = 0.0788216 1.92029e-09 Force max component initial, final = 0.0767952 1.77426e-09 Final line search alpha, max atom move = 1 1.77426e-09 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8283 | 3.8283 | 3.8283 | 0.0 | 87.02 Neigh | 0.066653 | 0.066653 | 0.066653 | 0.0 | 1.52 Comm | 0.06688 | 0.06688 | 0.06688 | 0.0 | 1.52 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.03 Other | | 0.436 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 946175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946175 -10.804942 -10.804942 -10.088694 2.4841642 0.43811303 -33.188358 -10.804942 0 946200 -10.805495 -10.805495 -0.40684129 1.515301 -1.3596372 -1.3761877 -10.805495 0 946300 -10.80555 -10.80555 0.11828597 1.0023268 -1.2737996 0.62633071 -10.80555 0 946400 -10.805563 -10.805563 0.10456304 0.47325464 -0.35540194 0.19583643 -10.805563 0 946500 -10.805567 -10.805567 -0.085192565 0.18420418 0.088329485 -0.52811136 -10.805567 0 946600 -10.805571 -10.805571 0.14469291 0.21177023 0.10091085 0.12139764 -10.805571 0 946700 -10.805571 -10.805571 -0.018901759 -0.033380193 -0.01638702 -0.0069380631 -10.805571 0 946800 -10.805571 -10.805571 0.012485149 0.030486343 0.016951718 -0.0099826126 -10.805571 0 946900 -10.805571 -10.805571 0.024844554 0.049108951 0.0041312967 0.021293415 -10.805571 0 947000 -10.805571 -10.805571 0.00092621602 0.0022462723 -0.0010874472 0.001619823 -10.805571 0 947100 -10.805571 -10.805571 -7.0068323e-05 -0.00010366722 -3.7577241e-05 -6.8960508e-05 -10.805571 0 947200 -10.805571 -10.805571 1.6095663e-06 -2.0392188e-06 6.2854442e-06 5.8247349e-07 -10.805571 0 947219 -10.805571 -10.805571 -3.221916e-05 -1.0134822e-05 -5.963961e-05 -2.6883049e-05 -10.805571 0 Loop time of 6.38482 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8049424361 -10.8055709371 -10.8055709371 Force two-norm initial, final = 0.0895194 1.75488e-07 Force max component initial, final = 0.0874035 1.56991e-07 Final line search alpha, max atom move = 1 1.56991e-07 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3152 | 5.3152 | 5.3152 | 0.0 | 83.25 Neigh | 0.11744 | 0.11744 | 0.11744 | 0.0 | 1.84 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 2.70 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.29 Other | | 0.7609 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947219 -10.812861 -10.812861 -11.137967 2.0735436 0.78013118 -36.267575 -10.812861 0 947300 -10.813614 -10.813614 0.041567215 -0.064513263 0.069630136 0.11958477 -10.813614 0 947400 -10.813621 -10.813621 0.12297787 0.017849848 0.2977226 0.053361173 -10.813621 0 947500 -10.813621 -10.813621 0.10521241 0.13505667 0.06892168 0.11165887 -10.813621 0 947600 -10.813621 -10.813621 0.00036098943 -5.1544313e-05 0.0007982622 0.00033625041 -10.813621 0 947700 -10.813621 -10.813621 0.0013931201 0.0053878283 0.0011530178 -0.0023614859 -10.813621 0 947800 -10.813621 -10.813621 4.4981749e-06 8.5335266e-05 -5.5526009e-05 -1.6314732e-05 -10.813621 0 947900 -10.813621 -10.813621 -2.6370716e-06 6.9262622e-07 -4.6127794e-06 -3.9910615e-06 -10.813621 0 947930 -10.813621 -10.813621 -6.9971435e-09 -1.4782975e-08 -1.1193e-06 1.1130915e-06 -10.813621 0 Loop time of 4.39427 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8128606805 -10.8136210357 -10.8136210357 Force two-norm initial, final = 0.0977288 6.52303e-09 Force max component initial, final = 0.0954618 2.9447e-09 Final line search alpha, max atom move = 0.5 1.47235e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.568 | 3.568 | 3.568 | 0.0 | 81.20 Neigh | 0.11409 | 0.11409 | 0.11409 | 0.0 | 2.60 Comm | 0.18581 | 0.18581 | 0.18581 | 0.0 | 4.23 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.03 Other | | 0.5247 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 38 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 : 947930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947930 -10.821551 -10.821551 -11.95013 1.2209409 1.2223646 -38.293694 -10.821551 0 948000 -10.822367 -10.822367 -1.3784917 -1.8625052 -2.1650651 -0.10790481 -10.822367 0 948100 -10.822396 -10.822396 1.1637267 0.95538798 0.239724 2.2960681 -10.822396 0 948200 -10.822404 -10.822404 -0.14804588 0.10598952 -0.096832376 -0.45329478 -10.822404 0 948300 -10.822407 -10.822407 -0.098174337 -0.2058692 0.43329131 -0.52194512 -10.822407 0 948400 -10.822408 -10.822408 0.057752352 0.022153731 0.15482191 -0.0037185848 -10.822408 0 948500 -10.822408 -10.822408 0.037537951 0.0385854 0.007273785 0.066754667 -10.822408 0 948600 -10.822408 -10.822408 -0.0043214603 -0.028595803 0.00075132165 0.014880101 -10.822408 0 948700 -10.822408 -10.822408 -0.0039870084 -0.0041977484 -0.0050174587 -0.0027458182 -10.822408 0 948800 -10.822408 -10.822408 -0.0030685068 -0.0039762789 -0.0021643986 -0.0030648431 -10.822408 0 948900 -10.822408 -10.822408 -0.0012119963 -0.0020624726 -0.0011490158 -0.00042450054 -10.822408 0 949000 -10.822408 -10.822408 0.00017039503 0.00019234924 0.00028793224 3.0903605e-05 -10.822408 0 949100 -10.822408 -10.822408 1.8794449e-06 -5.6456798e-05 -5.2461874e-06 6.734132e-05 -10.822408 0 949200 -10.822408 -10.822408 -1.0666205e-05 -7.1563721e-06 -7.1628287e-06 -1.7679414e-05 -10.822408 0 949225 -10.822408 -10.822408 -1.7576243e-06 -1.4728677e-06 -7.0245229e-08 -3.7297598e-06 -10.822408 0 Loop time of 7.98098 on 1 procs for 1295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8215510088 -10.8224079018 -10.8224079018 Force two-norm initial, final = 0.103108 1.07828e-08 Force max component initial, final = 0.100737 9.81238e-09 Final line search alpha, max atom move = 1 9.81238e-09 Iterations, force evaluations = 1295 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6803 | 6.6803 | 6.6803 | 0.0 | 83.70 Neigh | 0.14718 | 0.14718 | 0.14718 | 0.0 | 1.84 Comm | 0.3421 | 0.3421 | 0.3421 | 0.0 | 4.29 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Modify | 0.0025928 | 0.0025928 | 0.0025928 | 0.0 | 0.03 Other | | 0.8083 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 949225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949225 -10.830666 -10.830666 -12.119115 0.04516867 2.0363946 -38.438907 -10.830666 0 949300 -10.831509 -10.831509 -1.348382 -1.4630994 -3.7172291 1.1351824 -10.831509 0 949400 -10.831537 -10.831537 0.10325218 0.13444173 -0.045956222 0.22127105 -10.831537 0 949500 -10.831537 -10.831537 -0.027697014 0.1261289 0.033419484 -0.24263943 -10.831537 0 949600 -10.831538 -10.831538 0.033870506 0.025240962 0.043402162 0.032968394 -10.831538 0 949700 -10.831538 -10.831538 -0.0089802136 -0.022685101 0.0013080152 -0.0055635548 -10.831538 0 949800 -10.831538 -10.831538 -0.0006327314 -0.00083914036 -0.00037053683 -0.00068851703 -10.831538 0 949900 -10.831538 -10.831538 1.3534009e-06 1.0198126e-05 -1.0809543e-05 4.6716195e-06 -10.831538 0 950000 -10.831538 -10.831538 6.4213166e-06 1.4040256e-05 4.9023925e-07 4.7334547e-06 -10.831538 0 950081 -10.831538 -10.831538 -7.4733962e-09 6.4296529e-09 -1.0014248e-08 -1.8835593e-08 -10.831538 0 Loop time of 5.34998 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 = -10.8306663847 -10.8315377225 -10.8315377225 Force two-norm initial, final = 0.103558 7.58738e-11 Force max component initial, final = 0.10106 4.95259e-11 Final line search alpha, max atom move = 1 4.95259e-11 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.335 | 4.335 | 4.335 | 0.0 | 81.03 Neigh | 0.26864 | 0.26864 | 0.26864 | 0.0 | 5.02 Comm | 0.20782 | 0.20782 | 0.20782 | 0.0 | 3.88 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.03 Other | | 0.5366 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 59 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 : 950081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950081 -10.839591 -10.839591 -11.414876 -1.5777323 3.3157081 -35.982604 -10.839591 0 950100 -10.840198 -10.840198 1.013797 2.2506193 0.72955818 0.061213673 -10.840198 0 950200 -10.840359 -10.840359 -0.050377123 -0.052671159 -0.036032227 -0.062427982 -10.840359 0 950300 -10.840362 -10.840362 0.23263125 0.31633286 0.30944774 0.072113171 -10.840362 0 950400 -10.840362 -10.840362 -0.0020033644 0.0013696112 -0.0035377246 -0.0038419797 -10.840362 0 950500 -10.840362 -10.840362 -0.00027561648 0.00024700936 -0.0016178633 0.00054400454 -10.840362 0 950557 -10.840362 -10.840362 5.8076779e-06 1.491845e-05 2.5253373e-06 -2.0754123e-08 -10.840362 0 Loop time of 3.02003 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 = -10.8395909244 -10.840361919 -10.840361919 Force two-norm initial, final = 0.0973321 6.95186e-08 Force max component initial, final = 0.0945495 3.91767e-08 Final line search alpha, max atom move = 1 3.91767e-08 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3345 | 2.3345 | 2.3345 | 0.0 | 77.30 Neigh | 0.17375 | 0.17375 | 0.17375 | 0.0 | 5.75 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 5.35 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.041778 | 0.041778 | 0.041778 | 0.0 | 1.38 Other | | 0.3083 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 43 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 : 950557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950557 -10.847477 -10.847477 -9.6941264 -3.6075293 5.0369208 -30.511771 -10.847477 0 950600 -10.847971 -10.847971 2.9692814 2.1172703 1.8815458 4.9090282 -10.847971 0 950700 -10.848033 -10.848033 -0.48528303 -0.77097325 -0.72615516 0.041279316 -10.848033 0 950800 -10.848037 -10.848037 0.041563047 0.066933387 0.03765758 0.020098173 -10.848037 0 950900 -10.848037 -10.848037 -0.0016679836 -0.00021441718 -0.037209841 0.032420307 -10.848037 0 951000 -10.848037 -10.848037 0.0020703701 0.022757529 0.0041422329 -0.020688652 -10.848037 0 951100 -10.848037 -10.848037 -0.0015966056 -0.0015550793 -0.0039230114 0.00068827394 -10.848037 0 951200 -10.848037 -10.848037 0.00016522059 0.00015303688 0.00010084306 0.00024178183 -10.848037 0 951263 -10.848037 -10.848037 -4.2757952e-09 -1.953376e-08 2.1055384e-08 -1.434901e-08 -10.848037 0 Loop time of 4.38558 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8474774357 -10.8480370168 -10.8480370168 Force two-norm initial, final = 0.0837741 7.24838e-09 Force max component initial, final = 0.0801347 1.8084e-09 Final line search alpha, max atom move = 0.5 9.04202e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6752 | 3.6752 | 3.6752 | 0.0 | 83.80 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 2.66 Comm | 0.20194 | 0.20194 | 0.20194 | 0.0 | 4.60 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.03 Other | | 0.3902 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 951263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951263 -10.853411 -10.853411 -7.0315453 -5.8812452 6.9579588 -22.171349 -10.853411 0 951300 -10.853697 -10.853697 0.34655137 -1.8170051 1.9178289 0.93883026 -10.853697 0 951400 -10.853708 -10.853708 0.088774448 0.11814255 0.1513497 -0.0031689 -10.853708 0 951500 -10.85371 -10.85371 0.11446376 0.24070711 -0.031123114 0.13380729 -10.85371 0 951600 -10.85371 -10.85371 0.050351068 -0.00052656047 0.048915104 0.10266466 -10.85371 0 951700 -10.853711 -10.853711 -0.002794897 0.00019889772 -0.015005872 0.0064222833 -10.853711 0 951800 -10.853711 -10.853711 0.0022223683 0.0014981892 0.0022261894 0.0029427262 -10.853711 0 951900 -10.853711 -10.853711 -0.0041047983 -0.0028873166 -0.0030283703 -0.0063987079 -10.853711 0 951917 -10.853711 -10.853711 0.00047968706 0.00044697999 0.00074138842 0.00025069278 -10.853711 0 Loop time of 4.01225 on 1 procs for 654 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 = -10.8534108764 -10.8537105324 -10.8537105324 Force two-norm initial, final = 0.0643744 3.5409e-06 Force max component initial, final = 0.0582072 1.94556e-06 Final line search alpha, max atom move = 1 1.94556e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4584 | 3.4584 | 3.4584 | 0.0 | 86.20 Neigh | 0.024948 | 0.024948 | 0.024948 | 0.0 | 0.62 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 2.63 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.042078 | 0.042078 | 0.042078 | 0.0 | 1.05 Other | | 0.3812 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 951917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951917 -10.856712 -10.856712 -3.7688235 -8.0609146 8.7308869 -11.976443 -10.856712 0 952000 -10.856805 -10.856805 0.19408866 -0.044547338 0.37481608 0.25199724 -10.856805 0 952100 -10.856805 -10.856805 -0.013888835 -0.15002654 -0.10805916 0.2164192 -10.856805 0 952200 -10.856805 -10.856805 -0.013467442 -0.034094242 -0.066855003 0.060546919 -10.856805 0 952300 -10.856806 -10.856806 0.023254564 0.034209478 0.027679796 0.0078744182 -10.856806 0 952400 -10.856806 -10.856806 0.0009043523 -0.00048684489 -2.9026996e-05 0.0032289288 -10.856806 0 952500 -10.856806 -10.856806 -0.00026452635 -0.00041135931 -0.00042500936 4.2789609e-05 -10.856806 0 952527 -10.856806 -10.856806 -0.00048685267 -0.0006174218 -0.0004897419 -0.00035339431 -10.856806 0 Loop time of 3.66856 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.856711778 -10.8568055185 -10.8568055185 Force two-norm initial, final = 0.0449258 2.44601e-06 Force max component initial, final = 0.0314339 1.62055e-06 Final line search alpha, max atom move = 1 1.62055e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1165 | 3.1165 | 3.1165 | 0.0 | 84.95 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.64 Comm | 0.13162 | 0.13162 | 0.13162 | 0.0 | 3.59 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.03 Other | | 0.3954 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 952527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952527 -10.857235 -10.857235 -0.45174825 -9.7263147 9.9482933 -1.5772234 -10.857235 0 952600 -10.857247 -10.857247 -0.10300431 0.11820058 -0.11311036 -0.31410313 -10.857247 0 952700 -10.857247 -10.857247 0.0018643967 -0.018293153 -0.013289541 0.037175884 -10.857247 0 952800 -10.857247 -10.857247 -0.0072800653 -0.010732521 -0.011223216 0.00011554064 -10.857247 0 952900 -10.857247 -10.857247 -0.0015156461 -0.0011634992 0.00019338607 -0.0035768253 -10.857247 0 953000 -10.857247 -10.857247 0.0029345793 0.0035656267 0.0027169854 0.0025211257 -10.857247 0 953100 -10.857247 -10.857247 -0.0023395426 -0.0015997262 -0.0032944722 -0.0021244295 -10.857247 0 953200 -10.857247 -10.857247 0.00023093018 -0.0001055348 0.00048051437 0.00031781098 -10.857247 0 953275 -10.857247 -10.857247 8.6149191e-05 0.00010107018 -9.4395594e-06 0.00016681695 -10.857247 0 Loop time of 4.48316 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 = -10.8572352278 -10.8572472821 -10.8572472821 Force two-norm initial, final = 0.0367984 8.62768e-07 Force max component initial, final = 0.0261073 4.37781e-07 Final line search alpha, max atom move = 1 4.37781e-07 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9022 | 3.9022 | 3.9022 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20139 | 0.20139 | 0.20139 | 0.0 | 4.49 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.03 Other | | 0.3778 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953275 -10.855426 -10.855426 2.4236461 -10.507886 10.399775 7.3790493 -10.855426 0 953300 -10.855463 -10.855463 -0.53988671 -0.66654827 -0.35662776 -0.5964841 -10.855463 0 953400 -10.855465 -10.855465 0.23642716 0.29730773 0.44791745 -0.035943719 -10.855465 0 953500 -10.855466 -10.855466 -0.015632688 0.0075622307 -0.057699796 0.0032395002 -10.855466 0 953600 -10.855466 -10.855466 -0.008005626 0.015592072 -0.029201651 -0.0104073 -10.855466 0 953700 -10.855466 -10.855466 -0.034367821 -0.037854853 -0.020595617 -0.044652994 -10.855466 0 953800 -10.855466 -10.855466 -0.010135591 -0.015220384 -0.028985723 0.013799332 -10.855466 0 953900 -10.855466 -10.855466 0.0019231926 -3.8104705e-05 -0.0014178533 0.0072255359 -10.855466 0 954000 -10.855466 -10.855466 0.00091562633 0.00025409214 0.00063485258 0.0018579343 -10.855466 0 954100 -10.855466 -10.855466 -0.00010853536 -0.00013077246 -0.00011091033 -8.3923287e-05 -10.855466 0 954200 -10.855466 -10.855466 4.4938085e-07 4.8884969e-07 5.2101153e-07 3.3828133e-07 -10.855466 0 Loop time of 5.58494 on 1 procs for 925 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 = -10.8554255816 -10.8554655812 -10.8554655812 Force two-norm initial, final = 0.0436241 2.30702e-09 Force max component initial, final = 0.0275754 1.36705e-09 Final line search alpha, max atom move = 1 1.36705e-09 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.69 | 4.69 | 4.69 | 0.0 | 83.98 Neigh | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.04 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 3.00 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.40 Other | | 0.7031 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954200 -10.852096 -10.852096 4.3856614 -10.567269 10.131443 13.59281 -10.852096 0 954300 -10.852199 -10.852199 0.092954289 0.19021676 0.23817281 -0.1495267 -10.852199 0 954400 -10.852201 -10.852201 0.059186586 0.079676871 0.23123939 -0.13335651 -10.852201 0 954500 -10.852202 -10.852202 0.064809004 -0.077395319 0.0010526804 0.27076965 -10.852202 0 954600 -10.852203 -10.852203 0.15173369 0.092576323 0.20447854 0.15814621 -10.852203 0 954700 -10.852203 -10.852203 -0.0028339486 -0.0018557893 -0.0043144647 -0.0023315919 -10.852203 0 954800 -10.852203 -10.852203 0.00030505754 0.00031741024 0.00035863644 0.00023912593 -10.852203 0 954900 -10.852203 -10.852203 -1.7906281e-06 -3.2887101e-06 -9.6503386e-07 -1.1181403e-06 -10.852203 0 954911 -10.852203 -10.852203 -1.8458514e-08 -4.9642119e-06 3.8613441e-06 1.0474923e-06 -10.852203 0 Loop time of 4.28148 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.852095786 -10.8522028597 -10.8522028597 Force two-norm initial, final = 0.0530942 1.75802e-08 Force max component initial, final = 0.0356738 1.30337e-08 Final line search alpha, max atom move = 0.5 6.51687e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6644 | 3.6644 | 3.6644 | 0.0 | 85.59 Neigh | 0.024819 | 0.024819 | 0.024819 | 0.0 | 0.58 Comm | 0.15984 | 0.15984 | 0.15984 | 0.0 | 3.73 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.51 Other | | 0.4103 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 954911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954911 -10.848119 -10.848119 5.1853916 -10.195666 9.1838298 16.568011 -10.848119 0 955000 -10.84827 -10.84827 -0.2190593 0.4167689 -0.76893719 -0.30500961 -10.84827 0 955100 -10.84827 -10.84827 0.0068225502 0.075158368 0.042475672 -0.09716639 -10.84827 0 955200 -10.84827 -10.84827 -0.01074611 -0.02505557 0.0063824481 -0.013565207 -10.84827 0 955300 -10.84827 -10.84827 -7.5693007e-05 -0.00050126569 -0.00032019526 0.00059438193 -10.84827 0 955400 -10.84827 -10.84827 5.0424795e-05 -3.0085805e-05 6.1390699e-06 0.00017522112 -10.84827 0 955448 -10.84827 -10.84827 1.7754315e-05 1.7609382e-05 1.9545174e-05 1.610839e-05 -10.84827 0 Loop time of 3.24237 on 1 procs for 537 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 = -10.8481192769 -10.8482703358 -10.8482703358 Force two-norm initial, final = 0.0573624 8.29477e-08 Force max component initial, final = 0.0434885 5.13044e-08 Final line search alpha, max atom move = 1 5.13044e-08 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8703 | 2.8703 | 2.8703 | 0.0 | 88.53 Neigh | 0.0054238 | 0.0054238 | 0.0054238 | 0.0 | 0.17 Comm | 0.076134 | 0.076134 | 0.076134 | 0.0 | 2.35 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.03 Other | | 0.2893 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 955448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955448 -10.844206 -10.844206 5.1662033 -9.0637341 7.8128772 16.749467 -10.844206 0 955500 -10.844349 -10.844349 0.59553586 0.27196433 0.92044026 0.59420298 -10.844349 0 955600 -10.844355 -10.844355 -0.073072847 -0.09215184 -0.16590292 0.038836222 -10.844355 0 955700 -10.844357 -10.844357 -0.019198674 -0.022289047 -0.15095955 0.11565258 -10.844357 0 955800 -10.844357 -10.844357 -0.035303568 0.024781194 -0.53150934 0.40081744 -10.844357 0 955900 -10.844358 -10.844358 -0.0011546438 -0.011278084 0.017355196 -0.009541044 -10.844358 0 956000 -10.844358 -10.844358 0.0011026473 0.00071702162 0.0011497535 0.0014411668 -10.844358 0 956100 -10.844358 -10.844358 4.2334624e-07 4.3609732e-06 -3.4859574e-07 -2.7423387e-06 -10.844358 0 956155 -10.844358 -10.844358 3.2666737e-08 2.7457056e-08 4.6615054e-08 2.39281e-08 -10.844358 0 Loop time of 4.26661 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8442057426 -10.8443577458 -10.8443577458 Force two-norm initial, final = 0.0549882 2.80698e-09 Force max component initial, final = 0.0439726 4.80676e-10 Final line search alpha, max atom move = 0.5 2.40338e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.666 | 3.666 | 3.666 | 0.0 | 85.92 Neigh | 0.024711 | 0.024711 | 0.024711 | 0.0 | 0.58 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 2.98 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.03 Other | | 0.4471 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 956155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956155 -10.84083 -10.84083 4.7135974 -7.0679192 6.2339656 14.974746 -10.84083 0 956200 -10.840942 -10.840942 0.39859238 -0.033346861 0.21483988 1.0142841 -10.840942 0 956300 -10.840951 -10.840951 0.10640544 0.31664749 -0.11307644 0.11564527 -10.840951 0 956400 -10.840951 -10.840951 0.001102549 -0.00060143458 0.0013822592 0.0025268224 -10.840951 0 956500 -10.840951 -10.840951 0.00026325457 0.00043827133 6.9029796e-07 0.00035080207 -10.840951 0 956520 -10.840951 -10.840951 9.2036574e-07 3.8571447e-06 -5.8899108e-06 4.7938633e-06 -10.840951 0 Loop time of 2.23693 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8408301936 -10.8409513742 -10.8409513742 Force two-norm initial, final = 0.0473344 1.78002e-07 Force max component initial, final = 0.0393207 3.77858e-08 Final line search alpha, max atom move = 0.5 1.88929e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8632 | 1.8632 | 1.8632 | 0.0 | 83.29 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 1.01 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 1.49 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.317 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 956520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956520 -10.838268 -10.838268 3.900582 -4.7326437 4.5880251 11.846365 -10.838268 0 956600 -10.838344 -10.838344 0.68622855 0.53424768 0.65266927 0.87176868 -10.838344 0 956700 -10.838345 -10.838345 0.010092946 0.020556424 0.013303315 -0.0035808998 -10.838345 0 956800 -10.838345 -10.838345 0.0086066933 0.01192309 -0.0068647547 0.020761744 -10.838345 0 956900 -10.838345 -10.838345 0.00034554683 -0.00025444478 0.0010417933 0.00024929194 -10.838345 0 956988 -10.838345 -10.838345 2.4881665e-05 -0.00039631172 0.00047455485 -3.598125e-06 -10.838345 0 Loop time of 2.82526 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 = -10.8382684192 -10.8383450647 -10.8383450647 Force two-norm initial, final = 0.0363226 1.70593e-06 Force max component initial, final = 0.0311116 1.24643e-06 Final line search alpha, max atom move = 1 1.24643e-06 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3829 | 2.3829 | 2.3829 | 0.0 | 84.34 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.84 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 3.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.03 Other | | 0.3071 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 956988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956988 -10.836652 -10.836652 2.7596251 -2.524742 2.9540837 7.8495335 -10.836652 0 957000 -10.83668 -10.83668 0.24960552 0.38927622 0.15986304 0.19967732 -10.83668 0 957100 -10.836687 -10.836687 0.08954098 0.10381895 0.074622858 0.090181136 -10.836687 0 957200 -10.836687 -10.836687 -0.025903916 -0.056096857 -0.041268838 0.019653946 -10.836687 0 957300 -10.836687 -10.836687 -0.0021762664 0.0013848149 0.0066166831 -0.014530297 -10.836687 0 957400 -10.836687 -10.836687 0.00093962116 0.0022709394 -0.00012361409 0.00067153818 -10.836687 0 957446 -10.836687 -10.836687 0.0001815205 3.4929589e-05 0.0011875022 -0.00067787028 -10.836687 0 Loop time of 2.77627 on 1 procs for 458 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 = -10.8366515162 -10.8366865621 -10.8366865621 Force two-norm initial, final = 0.0235166 3.65003e-06 Force max component initial, final = 0.0206179 3.1194e-06 Final line search alpha, max atom move = 1 3.1194e-06 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4238 | 2.4238 | 2.4238 | 0.0 | 87.31 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 1.48 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 3.09 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.77 Other | | 0.2043 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 957446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957446 -10.836017 -10.836017 1.2197459 -0.969493 1.3248318 3.3038987 -10.836017 0 957500 -10.836024 -10.836024 0.21958916 0.10695795 0.49464551 0.057164021 -10.836024 0 957600 -10.836024 -10.836024 0.014825033 0.025379652 -0.0019466451 0.021042092 -10.836024 0 957700 -10.836024 -10.836024 0.012179537 0.019742596 -0.0020387322 0.018834748 -10.836024 0 957800 -10.836024 -10.836024 -0.0039138504 -0.0037373693 -0.0040857379 -0.003918444 -10.836024 0 957861 -10.836024 -10.836024 -4.0457177e-05 -0.00011800864 -6.0560502e-05 5.7197615e-05 -10.836024 0 Loop time of 2.51347 on 1 procs for 415 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 = -10.8360166238 -10.8360243121 -10.8360243121 Force two-norm initial, final = 0.00996514 4.62433e-07 Force max component initial, final = 0.00867907 3.10018e-07 Final line search alpha, max atom move = 1 3.10018e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1742 | 2.1742 | 2.1742 | 0.0 | 86.50 Neigh | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.08 Comm | 0.055363 | 0.055363 | 0.055363 | 0.0 | 2.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.03 Other | | 0.2808 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 957861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957861 -10.836356 -10.836356 -0.50125233 0.043053907 -0.30036929 -1.2464416 -10.836356 0 957900 -10.836357 -10.836357 -0.0086924223 0.070965953 0.04038661 -0.13742983 -10.836357 0 958000 -10.836357 -10.836357 -0.019490013 -0.016640202 -0.013844258 -0.02798558 -10.836357 0 958100 -10.836357 -10.836357 -0.00053865865 -0.0013707502 -0.0022049381 0.0019597123 -10.836357 0 958200 -10.836357 -10.836357 3.2631465e-05 2.6002232e-05 3.3729398e-05 3.8162765e-05 -10.836357 0 958221 -10.836357 -10.836357 -2.725106e-07 2.7411597e-06 3.4663042e-06 -7.0249957e-06 -10.836357 0 Loop time of 2.16394 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8363556582 -10.836357028 -10.836357028 Force two-norm initial, final = 0.00349463 3.82868e-08 Force max component initial, final = 0.00327445 1.8455e-08 Final line search alpha, max atom move = 0.5 9.22748e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8346 | 1.8346 | 1.8346 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049402 | 0.049402 | 0.049402 | 0.0 | 2.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.03 Other | | 0.2791 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958221 -10.837645 -10.837645 -1.9850763 1.3139995 -1.8769266 -5.3923016 -10.837645 0 958300 -10.837661 -10.837661 0.20912616 0.1736004 0.12796748 0.32581059 -10.837661 0 958400 -10.837662 -10.837662 0.13822138 0.11017813 0.082410601 0.22207542 -10.837662 0 958500 -10.837662 -10.837662 0.029890356 0.022378161 0.015737017 0.05155589 -10.837662 0 958600 -10.837662 -10.837662 0.062380456 0.11466769 0.093889679 -0.021416007 -10.837662 0 958700 -10.837662 -10.837662 0.0027648884 0.0026791136 0.0030199891 0.0025955624 -10.837662 0 958800 -10.837662 -10.837662 -1.3453201e-05 -3.5721515e-05 -3.1134149e-05 2.6496062e-05 -10.837662 0 958895 -10.837662 -10.837662 9.7553119e-06 -3.2782175e-06 4.6707531e-07 3.2077078e-05 -10.837662 0 Loop time of 4.0336 on 1 procs for 674 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 = -10.8376454071 -10.8376616221 -10.8376616221 Force two-norm initial, final = 0.0157254 8.48525e-08 Force max component initial, final = 0.0141655 8.42669e-08 Final line search alpha, max atom move = 1 8.42669e-08 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3659 | 3.3659 | 3.3659 | 0.0 | 83.45 Neigh | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 0.08 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 4.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.03 Other | | 0.48 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 958895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958895 -10.83984 -10.83984 -3.0711937 3.2295811 -3.3754588 -9.0677035 -10.83984 0 958900 -10.83987 -10.83987 2.7770414 7.5978543 4.9240913 -4.1908213 -10.83987 0 959000 -10.839887 -10.839887 -0.062460801 -0.033606826 -0.08636517 -0.067410406 -10.839887 0 959100 -10.839887 -10.839887 0.019880894 0.031543926 0.034427566 -0.0063288115 -10.839887 0 959200 -10.839887 -10.839887 0.0008587821 0.00018057455 0.00032131489 0.0020744569 -10.839887 0 959280 -10.839887 -10.839887 0.00050787335 0.0011743179 -0.00031683259 0.0006661347 -10.839887 0 Loop time of 2.30841 on 1 procs for 385 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 = -10.8398398935 -10.8398868951 -10.8398868951 Force two-norm initial, final = 0.0273544 3.80315e-06 Force max component initial, final = 0.023819 3.08416e-06 Final line search alpha, max atom move = 1 3.08416e-06 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.99 | 1.99 | 1.99 | 0.0 | 86.21 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 1.11 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 4.86 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.03 Other | | 0.1797 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959280 -10.842841 -10.842841 -3.8818856 5.3874056 -4.8301047 -12.202958 -10.842841 0 959300 -10.842917 -10.842917 -0.17926959 -0.53015638 -0.4819498 0.47429741 -10.842917 0 959400 -10.842925 -10.842925 0.20986934 0.36591373 0.22080364 0.042890629 -10.842925 0 959500 -10.842927 -10.842927 0.056100382 0.15780541 4.9214275e-05 0.01044652 -10.842927 0 959600 -10.842927 -10.842927 0.083256979 0.099313159 0.0051855794 0.1452722 -10.842927 0 959700 -10.842928 -10.842928 -0.0069758273 -0.0091902187 -0.0042831087 -0.0074541546 -10.842928 0 959800 -10.842928 -10.842928 0.0037682297 0.0029309026 0.0048094677 0.0035643188 -10.842928 0 959888 -10.842928 -10.842928 7.3009519e-05 -0.00051582569 9.3764456e-05 0.00064108979 -10.842928 0 Loop time of 3.63138 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 = -10.8428407555 -10.8429275846 -10.8429275846 Force two-norm initial, final = 0.0379989 2.35822e-06 Force max component initial, final = 0.0320509 1.6839e-06 Final line search alpha, max atom move = 1 1.6839e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1143 | 3.1143 | 3.1143 | 0.0 | 85.76 Neigh | 0.0043039 | 0.0043039 | 0.0043039 | 0.0 | 0.12 Comm | 0.19711 | 0.19711 | 0.19711 | 0.0 | 5.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.03 Other | | 0.3143 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 959888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959888 -10.846469 -10.846469 -4.5178857 7.3395477 -6.2574075 -14.635797 -10.846469 0 959900 -10.846573 -10.846573 -0.35250602 -0.61083045 0.043334613 -0.49002222 -10.846573 0 960000 -10.846592 -10.846592 0.031977156 0.042611967 -0.30040751 0.35372701 -10.846592 0 960100 -10.846594 -10.846594 0.021660025 -0.14541782 0.03345131 0.17694659 -10.846594 0 960200 -10.846594 -10.846594 -0.0045250226 -0.067523968 -0.14641393 0.20036283 -10.846594 0 960300 -10.846595 -10.846595 -0.11975216 -0.12496643 -0.14274014 -0.091549929 -10.846595 0 960400 -10.846595 -10.846595 -0.0067627394 0.014307554 -0.010282865 -0.024312907 -10.846595 0 960500 -10.846595 -10.846595 0.0050964993 0.0093943217 0.0043861727 0.0015090035 -10.846595 0 960600 -10.846595 -10.846595 -0.0023393609 0.00013116423 -0.004703252 -0.002445995 -10.846595 0 960700 -10.846595 -10.846595 5.4470008e-05 0.00092902375 0.00089976446 -0.0016653782 -10.846595 0 960800 -10.846595 -10.846595 0.00086680576 0.00061085403 0.0012305603 0.00075900295 -10.846595 0 960858 -10.846595 -10.846595 -6.9541611e-05 0.00035518446 -0.00048101629 -8.2793002e-05 -10.846595 0 Loop time of 5.79516 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 = -10.846469213 -10.8465951538 -10.8465951538 Force two-norm initial, final = 0.0468807 1.58811e-06 Force max component initial, final = 0.0384351 1.26309e-06 Final line search alpha, max atom move = 1 1.26309e-06 Iterations, force evaluations = 970 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9687 | 4.9687 | 4.9687 | 0.0 | 85.74 Neigh | 0.061273 | 0.061273 | 0.061273 | 0.0 | 1.06 Comm | 0.18521 | 0.18521 | 0.18521 | 0.0 | 3.20 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.03 Other | | 0.5777 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 960858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960858 -10.850417 -10.850417 -4.8961785 8.7660581 -7.6230014 -15.831592 -10.850417 0 960900 -10.850556 -10.850556 -0.42305185 -0.013450982 -0.28679583 -0.96890873 -10.850556 0 961000 -10.850562 -10.850562 0.10010575 -0.16723622 0.62096466 -0.1534112 -10.850562 0 961100 -10.850564 -10.850564 0.10053772 -0.0048020397 0.0041851057 0.30223009 -10.850564 0 961200 -10.850565 -10.850565 0.20240702 0.34709915 0.01282983 0.24729208 -10.850565 0 961300 -10.850566 -10.850566 -0.0034065035 -0.0085994404 0.0020989461 -0.0037190161 -10.850566 0 961400 -10.850566 -10.850566 4.8403455e-05 0.00012739392 -2.2033344e-06 2.0019783e-05 -10.850566 0 961475 -10.850566 -10.850566 0.00012307213 0.00026805652 0.00011924668 -1.8086808e-05 -10.850566 0 Loop time of 3.7259 on 1 procs for 617 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 = -10.8504174278 -10.8505656652 -10.8505656652 Force two-norm initial, final = 0.0524365 7.85051e-07 Force max component initial, final = 0.0415682 7.03548e-07 Final line search alpha, max atom move = 1 7.03548e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2071 | 3.2071 | 3.2071 | 0.0 | 86.08 Neigh | 0.004252 | 0.004252 | 0.004252 | 0.0 | 0.11 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 3.33 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.03 Other | | 0.3891 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 961475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961475 -10.854184 -10.854184 -4.8076646 9.4583578 -8.8235978 -15.057754 -10.854184 0 961500 -10.854307 -10.854307 -0.43041804 -0.58019748 -0.15395357 -0.55710306 -10.854307 0 961600 -10.854317 -10.854317 0.16465734 0.7005866 0.13026963 -0.3368842 -10.854317 0 961700 -10.854318 -10.854318 0.20628614 0.13280744 0.067393888 0.41865709 -10.854318 0 961800 -10.854319 -10.854319 -0.26114768 -0.46119148 -0.21334057 -0.10891098 -10.854319 0 961900 -10.85432 -10.85432 -0.10951566 -0.010432502 -0.20051846 -0.11759602 -10.85432 0 961979 -10.85432 -10.85432 -0.00045624315 0.00021635139 -0.0010999052 -0.00048517561 -10.85432 0 Loop time of 3.04457 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 = -10.8541844082 -10.8543199917 -10.8543199917 Force two-norm initial, final = 0.0528942 3.46823e-06 Force max component initial, final = 0.0395291 2.8874e-06 Final line search alpha, max atom move = 1 2.8874e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6307 | 2.6307 | 2.6307 | 0.0 | 86.41 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 0.84 Comm | 0.099843 | 0.099843 | 0.099843 | 0.0 | 3.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.70 Other | | 0.2667 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 961979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961979 -10.857057 -10.857057 -3.7786807 9.8213193 -9.6985443 -11.458817 -10.857057 0 962000 -10.857131 -10.857131 -0.39105261 -0.049257323 -0.25967268 -0.86422784 -10.857131 0 962100 -10.857138 -10.857138 0.25576645 0.17812271 0.036093861 0.55308278 -10.857138 0 962200 -10.857139 -10.857139 0.027816376 -0.13860872 -0.002551595 0.22460944 -10.857139 0 962300 -10.857139 -10.857139 -0.042808722 -0.11657506 -0.02554731 0.013696203 -10.857139 0 962400 -10.85714 -10.85714 -0.0017629223 -0.053036988 0.0225428 0.025205421 -10.85714 0 962500 -10.85714 -10.85714 -0.0004730006 -0.00080789724 -0.00058604138 -2.5063168e-05 -10.85714 0 962600 -10.85714 -10.85714 2.624053e-07 9.7028927e-06 -8.4841117e-06 -4.3156512e-07 -10.85714 0 962653 -10.85714 -10.85714 -8.9898805e-07 -1.2407865e-06 -1.4617843e-06 5.6066341e-09 -10.85714 0 Loop time of 4.00364 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 = -10.8570569522 -10.8571395157 -10.8571395157 Force two-norm initial, final = 0.0475969 5.7562e-09 Force max component initial, final = 0.030076 3.83703e-09 Final line search alpha, max atom move = 1 3.83703e-09 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5449 | 3.5449 | 3.5449 | 0.0 | 88.54 Neigh | 0.02252 | 0.02252 | 0.02252 | 0.0 | 0.56 Comm | 0.064601 | 0.064601 | 0.064601 | 0.0 | 1.61 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.03 Other | | 0.3701 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 962653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962653 -10.858195 -10.858195 -1.5085619 10.016915 -10.049087 -4.4935134 -10.858195 0 962700 -10.858216 -10.858216 -0.036784408 -0.035926314 -0.095094983 0.020668072 -10.858216 0 962800 -10.858216 -10.858216 -0.027893863 -0.077101682 -0.029531134 0.022951225 -10.858216 0 962900 -10.858216 -10.858216 -0.014626374 -0.051467697 -0.01170382 0.019292393 -10.858216 0 963000 -10.858216 -10.858216 -0.004045943 -0.010373531 -0.0027490142 0.00098471637 -10.858216 0 963100 -10.858216 -10.858216 0.00011912118 -0.00024643794 0.0003990218 0.00020477967 -10.858216 0 963200 -10.858216 -10.858216 0.0011239668 0.00078993401 0.0014581997 0.0011237666 -10.858216 0 963281 -10.858216 -10.858216 -3.4216737e-05 -6.7815975e-05 8.8846561e-07 -3.5722703e-05 -10.858216 0 Loop time of 3.72438 on 1 procs for 628 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 = -10.8581946074 -10.8582162432 -10.8582162432 Force two-norm initial, final = 0.0391816 2.04179e-07 Force max component initial, final = 0.0263723 1.77917e-07 Final line search alpha, max atom move = 1 1.77917e-07 Iterations, force evaluations = 628 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9515 | 2.9515 | 2.9515 | 0.0 | 79.25 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Comm | 0.21374 | 0.21374 | 0.21374 | 0.0 | 5.74 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.03 Other | | 0.5566 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 963281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963281 -10.856853 -10.856853 1.7369375 9.4758405 -9.7548393 5.4898113 -10.856853 0 963300 -10.856878 -10.856878 1.0167454 1.7464478 0.61762612 0.68616224 -10.856878 0 963400 -10.85688 -10.85688 0.088133647 0.21104172 -0.016310995 0.069670213 -10.85688 0 963500 -10.856881 -10.856881 0.033215105 0.057412414 -0.0065537698 0.048786671 -10.856881 0 963600 -10.856881 -10.856881 -0.0020605651 -0.024541302 0.0042364484 0.014123159 -10.856881 0 963700 -10.856881 -10.856881 0.00014975135 -0.00062076332 0.00045272674 0.00061729063 -10.856881 0 963800 -10.856881 -10.856881 0.00029016022 0.00027488867 0.00020064797 0.00039494401 -10.856881 0 963900 -10.856881 -10.856881 6.1475596e-07 8.6090214e-07 4.2462159e-07 5.5874414e-07 -10.856881 0 963978 -10.856881 -10.856881 2.0969539e-08 2.5418563e-08 4.1723955e-09 3.3317658e-08 -10.856881 0 Loop time of 4.14918 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 = -10.8568531384 -10.8568806945 -10.8568806945 Force two-norm initial, final = 0.0386775 1.2371e-10 Force max component initial, final = 0.0255988 8.743e-11 Final line search alpha, max atom move = 1 8.743e-11 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6578 | 3.6578 | 3.6578 | 0.0 | 88.16 Neigh | 0.0032139 | 0.0032139 | 0.0032139 | 0.0 | 0.08 Comm | 0.13884 | 0.13884 | 0.13884 | 0.0 | 3.35 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.03 Other | | 0.3477 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 963978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963978 -10.852691 -10.852691 5.5655088 8.0920321 -8.6531146 17.257609 -10.852691 0 964000 -10.852836 -10.852836 -0.10687777 -0.39003802 -0.95570836 1.0251131 -10.852836 0 964100 -10.852854 -10.852854 0.42832515 0.10831543 0.45234783 0.72431221 -10.852854 0 964200 -10.852857 -10.852857 0.076103813 -0.14123667 0.059002948 0.31054516 -10.852857 0 964300 -10.852857 -10.852857 -0.026709832 -0.15770757 -0.038426072 0.11600414 -10.852857 0 964400 -10.852858 -10.852858 0.0055540789 -0.036982986 0.0050702143 0.048575008 -10.852858 0 964500 -10.852858 -10.852858 -0.0010388137 -0.0010694676 -0.0010898654 -0.0009571082 -10.852858 0 964600 -10.852858 -10.852858 -2.9060999e-05 -5.5957545e-06 -3.0488612e-05 -5.1098631e-05 -10.852858 0 964700 -10.852858 -10.852858 -2.8470318e-07 -2.705802e-06 -3.0987358e-06 4.9504283e-06 -10.852858 0 964747 -10.852858 -10.852858 7.4657909e-08 1.0428068e-07 1.765175e-06 -1.6454819e-06 -10.852858 0 Loop time of 4.62356 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8526906354 -10.8528578476 -10.8528578476 Force two-norm initial, final = 0.0559614 6.37584e-09 Force max component initial, final = 0.0452903 4.63428e-09 Final line search alpha, max atom move = 1 4.63428e-09 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0055 | 4.0055 | 4.0055 | 0.0 | 86.63 Neigh | 0.049351 | 0.049351 | 0.049351 | 0.0 | 1.07 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 2.81 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.03 Other | | 0.4371 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 964747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964747 -10.845978 -10.845978 9.2343047 5.9577774 -6.9873947 28.732531 -10.845978 0 964800 -10.846389 -10.846389 0.7515394 0.35042549 1.4380555 0.4661372 -10.846389 0 964900 -10.846406 -10.846406 -0.18022063 -0.19362213 -0.0076229836 -0.33941679 -10.846406 0 965000 -10.846406 -10.846406 -0.079402054 -0.068112853 -0.060456987 -0.10963632 -10.846406 0 965100 -10.846406 -10.846406 0.0094448658 0.088892477 -0.10362424 0.043066361 -10.846406 0 965200 -10.846406 -10.846406 -0.015453596 -0.0071774566 -0.035964999 -0.0032183343 -10.846406 0 965300 -10.846406 -10.846406 -0.00021842159 -0.00034546308 -0.0001730421 -0.0001367596 -10.846406 0 965326 -10.846406 -10.846406 3.4689201e-06 -0.00030861266 -1.2069057e-05 0.00033108848 -10.846406 0 Loop time of 3.5054 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 = -10.8459783376 -10.8464059491 -10.8464059491 Force two-norm initial, final = 0.0810804 1.30747e-06 Force max component initial, final = 0.0754187 8.68949e-07 Final line search alpha, max atom move = 1 8.68949e-07 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1826 | 3.1826 | 3.1826 | 0.0 | 90.79 Neigh | 0.062834 | 0.062834 | 0.062834 | 0.0 | 1.79 Comm | 0.078236 | 0.078236 | 0.078236 | 0.0 | 2.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.03 Other | | 0.1804 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 965326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965326 -10.8375 -10.8375 12.043092 3.4335992 -5.1481497 37.843828 -10.8375 0 965400 -10.8382 -10.8382 -0.090229891 0.10199961 -0.80894796 0.43625868 -10.8382 0 965500 -10.838207 -10.838207 -0.20240048 -0.45891284 0.065437838 -0.21372644 -10.838207 0 965600 -10.838207 -10.838207 -0.004901377 0.0010157581 -0.015720352 4.6346991e-07 -10.838207 0 965700 -10.838207 -10.838207 -0.00039591097 0.0025709169 -0.0095733379 0.0058146881 -10.838207 0 965800 -10.838207 -10.838207 -2.8842857e-05 -0.00011512133 9.0389417e-05 -6.1796655e-05 -10.838207 0 965801 -10.838207 -10.838207 0.00029614455 0.00024425683 0.00036420656 0.00027997025 -10.838207 0 Loop time of 2.89885 on 1 procs for 475 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8375000758 -10.8382073735 -10.8382073735 Force two-norm initial, final = 0.103224 1.39731e-06 Force max component initial, final = 0.0993655 9.56742e-07 Final line search alpha, max atom move = 1 9.56742e-07 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4181 | 2.4181 | 2.4181 | 0.0 | 83.42 Neigh | 0.059636 | 0.059636 | 0.059636 | 0.0 | 2.06 Comm | 0.078934 | 0.078934 | 0.078934 | 0.0 | 2.72 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.74 Other | | 0.3206 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 965801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965801 -10.8282 -10.8282 13.713959 1.0502511 -3.5161448 43.60777 -10.8282 0 965900 -10.829098 -10.829098 0.42566759 -0.32755222 0.38401001 1.220545 -10.829098 0 966000 -10.829103 -10.829103 0.0691676 0.15878497 -0.059999636 0.10871746 -10.829103 0 966100 -10.829105 -10.829105 0.06655442 0.10838556 0.12029877 -0.029021071 -10.829105 0 966200 -10.829105 -10.829105 0.090759333 0.10467112 0.14847289 0.019133994 -10.829105 0 966300 -10.829105 -10.829105 -0.0036613684 -0.025906839 -0.0095200016 0.024442735 -10.829105 0 966400 -10.829105 -10.829105 -0.0056088213 -0.0054563823 0.001665856 -0.013035938 -10.829105 0 966500 -10.829105 -10.829105 0.020569408 0.016784006 0.026038874 0.018885342 -10.829105 0 966600 -10.829105 -10.829105 -0.0010527665 -0.00056627954 -0.0012723432 -0.0013196766 -10.829105 0 966700 -10.829105 -10.829105 4.559261e-06 9.0370531e-05 -7.8740549e-05 2.0478009e-06 -10.829105 0 966800 -10.829105 -10.829105 -1.6378197e-05 -0.00011207139 -1.3909831e-05 7.6846633e-05 -10.829105 0 966870 -10.829105 -10.829105 -1.9670343e-07 -2.5715741e-07 -1.5951399e-07 -1.734389e-07 -10.829105 0 Loop time of 6.47235 on 1 procs for 1069 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 = -10.828200173 -10.8291050778 -10.8291050778 Force two-norm initial, final = 0.117819 4.10475e-09 Force max component initial, final = 0.114547 9.70937e-10 Final line search alpha, max atom move = 0.5 4.85469e-10 Iterations, force evaluations = 1069 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5109 | 5.5109 | 5.5109 | 0.0 | 85.15 Neigh | 0.074027 | 0.074027 | 0.074027 | 0.0 | 1.14 Comm | 0.18193 | 0.18193 | 0.18193 | 0.0 | 2.81 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.03 Other | | 0.703 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966870 -10.8189 -10.8189 14.382986 -0.73522288 -2.2506892 46.134871 -10.8189 0 966900 -10.819804 -10.819804 -0.51399372 0.45587768 0.28201133 -2.2798702 -10.819804 0 967000 -10.819881 -10.819881 0.098603323 0.46169107 0.013125523 -0.17900663 -10.819881 0 967100 -10.819882 -10.819882 -0.18670222 -0.28651655 -0.065644725 -0.20794539 -10.819882 0 967200 -10.819882 -10.819882 -0.021936979 -0.0057707706 -0.0021808062 -0.05785936 -10.819882 0 967300 -10.819882 -10.819882 -0.017646147 -0.032740836 -0.016105402 -0.0040922023 -10.819882 0 967400 -10.819882 -10.819882 3.9680612e-05 0.00053845393 -0.00057011035 0.00015069827 -10.819882 0 967500 -10.819882 -10.819882 3.9562225e-05 6.0140921e-05 6.2189205e-05 -3.6434517e-06 -10.819882 0 967503 -10.819882 -10.819882 5.8053484e-06 4.2978426e-06 9.0674453e-06 4.0507574e-06 -10.819882 0 Loop time of 3.95175 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 = -10.8189003427 -10.8198820088 -10.8198820088 Force two-norm initial, final = 0.124312 3.11253e-08 Force max component initial, final = 0.121246 2.3842e-08 Final line search alpha, max atom move = 1 2.3842e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.259 | 3.259 | 3.259 | 0.0 | 82.47 Neigh | 0.1415 | 0.1415 | 0.1415 | 0.0 | 3.58 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 2.89 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.03 Other | | 0.4356 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 967503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967503 -10.810192 -10.810192 14.229564 -1.8055777 -1.3114638 45.805733 -10.810192 0 967600 -10.811135 -10.811135 -0.050159399 -0.10375461 -0.028501765 -0.018221825 -10.811135 0 967700 -10.811138 -10.811138 0.010674228 -0.016561372 0.012354004 0.036230053 -10.811138 0 967800 -10.811138 -10.811138 -0.0016026867 0.004290514 -0.0028516743 -0.0062468997 -10.811138 0 967900 -10.811138 -10.811138 -0.0033058124 -0.0043348752 -0.00064540257 -0.0049371595 -10.811138 0 967975 -10.811138 -10.811138 0.00024651731 0.00038899878 0.00012236174 0.0002281914 -10.811138 0 Loop time of 2.92781 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 = -10.8101919944 -10.81113788 -10.81113788 Force two-norm initial, final = 0.123331 1.24371e-06 Force max component initial, final = 0.120447 1.0236e-06 Final line search alpha, max atom move = 1 1.0236e-06 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4119 | 2.4119 | 2.4119 | 0.0 | 82.38 Neigh | 0.078374 | 0.078374 | 0.078374 | 0.0 | 2.68 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 4.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.3081 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 967975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967975 -10.802415 -10.802415 13.322689 -2.4216442 -0.72537949 43.115091 -10.802415 0 968000 -10.803143 -10.803143 0.31798191 0.39756734 0.28424901 0.27212938 -10.803143 0 968100 -10.80323 -10.80323 -0.27488602 0.071224862 1.1192013 -2.0150842 -10.80323 0 968200 -10.803237 -10.803237 0.2614961 0.42987537 0.3211982 0.033414736 -10.803237 0 968300 -10.80324 -10.80324 -0.14527583 0.28637773 -0.086679525 -0.63552569 -10.80324 0 968400 -10.803242 -10.803242 -0.028005647 -0.029011006 0.04180357 -0.096809507 -10.803242 0 968500 -10.803242 -10.803242 -0.035764369 -0.082400781 -0.018695607 -0.0061967195 -10.803242 0 968600 -10.803242 -10.803242 -0.0033230235 -0.0021585809 -0.010148715 0.002338225 -10.803242 0 968681 -10.803242 -10.803242 -9.8091174e-07 -6.5943264e-07 -1.0527226e-06 -1.23058e-06 -10.803242 0 Loop time of 4.29064 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8024147431 -10.8032420726 -10.8032420726 Force two-norm initial, final = 0.116087 1.1636e-07 Force max component initial, final = 0.113437 2.17394e-08 Final line search alpha, max atom move = 0.5 1.08697e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.506 | 3.506 | 3.506 | 0.0 | 81.71 Neigh | 0.093378 | 0.093378 | 0.093378 | 0.0 | 2.18 Comm | 0.26241 | 0.26241 | 0.26241 | 0.0 | 6.12 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.03 Other | | 0.4272 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 968681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968681 -10.80442 -10.80442 -1.866935 -0.29137731 0.72044164 -6.0298694 -10.80442 0 968700 -10.804437 -10.804437 -0.2293407 -0.30248337 -0.72654134 0.34100261 -10.804437 0 968800 -10.804439 -10.804439 -0.04849106 0.032473437 0.0033944356 -0.18134105 -10.804439 0 968900 -10.804439 -10.804439 -0.017913367 -0.047513392 0.002415537 -0.0086422476 -10.804439 0 969000 -10.804439 -10.804439 -0.0082432066 -0.0051349936 -0.023762805 0.0041681791 -10.804439 0 969100 -10.804439 -10.804439 -0.0011764613 0.0014844655 0.0051295924 -0.010143442 -10.804439 0 969200 -10.804439 -10.804439 0.00011917906 7.686577e-05 0.00010441434 0.00017625708 -10.804439 0 969268 -10.804439 -10.804439 -0.00015735303 -0.00020808151 -0.00029539583 3.1418235e-05 -10.804439 0 Loop time of 3.51353 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 = -10.8044204157 -10.8044391856 -10.8044391856 Force two-norm initial, final = 0.0163468 9.69449e-07 Force max component initial, final = 0.0158739 7.77566e-07 Final line search alpha, max atom move = 1 7.77566e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0108 | 3.0108 | 3.0108 | 0.0 | 85.69 Neigh | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.61 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 5.70 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.03 Other | | 0.2797 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969268 -10.796894 -10.796894 11.75292 -2.9257096 -0.13566814 38.320137 -10.796894 0 969300 -10.797493 -10.797493 1.8477723 1.1187248 6.6139284 -2.1893363 -10.797493 0 969400 -10.797538 -10.797538 -1.3196093 -0.62739751 -1.0548978 -2.2765327 -10.797538 0 969500 -10.797549 -10.797549 0.28733901 0.81217597 -0.029660779 0.079501833 -10.797549 0 969600 -10.79755 -10.79755 0.13477122 0.061126857 0.047998636 0.29518817 -10.79755 0 969700 -10.797551 -10.797551 -0.0030220208 -0.016078825 -0.00013296042 0.007145723 -10.797551 0 969800 -10.797551 -10.797551 0.018602046 0.028977436 0.010293756 0.016534946 -10.797551 0 969900 -10.797551 -10.797551 -0.0056078386 0.0023065185 -0.0094993005 -0.0096307337 -10.797551 0 970000 -10.797551 -10.797551 0.00031607749 0.00041217418 0.00027864207 0.00025741622 -10.797551 0 Loop time of 4.4765 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7968944089 -10.7975511633 -10.7975511633 Force two-norm initial, final = 0.103285 1.49917e-06 Force max component initial, final = 0.10087 1.08562e-06 Final line search alpha, max atom move = 1 1.08562e-06 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9611 | 3.9611 | 3.9611 | 0.0 | 88.49 Neigh | 0.056839 | 0.056839 | 0.056839 | 0.0 | 1.27 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 2.79 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.03 Other | | 0.3319 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 970000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970000 -10.791212 -10.791212 9.8427156 -3.3538861 0.040832883 32.8412 -10.791212 0 970100 -10.791697 -10.791697 0.15839216 0.21176863 0.082281576 0.18112626 -10.791697 0 970200 -10.7917 -10.7917 -0.041890446 -0.083840846 -0.0098722311 -0.031958262 -10.7917 0 970300 -10.791701 -10.791701 0.00010920095 -0.002344442 0.0033680658 -0.00069602094 -10.791701 0 970355 -10.791701 -10.791701 -1.801561e-06 -3.0903798e-06 -2.1115573e-06 -2.0274574e-07 -10.791701 0 Loop time of 2.19316 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7912119943 -10.7917005499 -10.7917005499 Force two-norm initial, final = 0.0887328 2.20414e-07 Force max component initial, final = 0.0864933 3.34749e-08 Final line search alpha, max atom move = 0.5 1.67374e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.685 | 1.685 | 1.685 | 0.0 | 76.83 Neigh | 0.067815 | 0.067815 | 0.067815 | 0.0 | 3.09 Comm | 0.086818 | 0.086818 | 0.086818 | 0.0 | 3.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.96 Other | | 0.3323 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 970355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970355 -10.78653 -10.78653 7.9796982 -3.3048748 0.12652592 27.117443 -10.78653 0 970400 -10.786852 -10.786852 -0.63447892 -0.35245811 1.2547631 -2.8057417 -10.786852 0 970500 -10.786871 -10.786871 0.019976982 -0.00258902 0.025430255 0.037089711 -10.786871 0 970600 -10.786871 -10.786871 0.040024048 0.03261693 0.044714539 0.042740674 -10.786871 0 970700 -10.786871 -10.786871 0.0029640876 0.0060258845 0.0027496134 0.00011676493 -10.786871 0 970796 -10.786871 -10.786871 0.0011484167 0.0008403258 0.00080726307 0.0017976612 -10.786871 0 Loop time of 2.70771 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 = -10.7865303575 -10.7868706145 -10.7868706145 Force two-norm initial, final = 0.07345 5.66442e-06 Force max component initial, final = 0.0714513 4.73661e-06 Final line search alpha, max atom move = 1 4.73661e-06 Iterations, force evaluations = 441 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3108 | 2.3108 | 2.3108 | 0.0 | 85.34 Neigh | 0.091068 | 0.091068 | 0.091068 | 0.0 | 3.36 Comm | 0.077667 | 0.077667 | 0.077667 | 0.0 | 2.87 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.03 Other | | 0.2271 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970796 -10.782806 -10.782806 6.3693943 -2.6654352 0.17723038 21.596388 -10.782806 0 970800 -10.782852 -10.782852 -16.160294 -23.841391 -28.614825 3.9753331 -10.782852 0 970900 -10.783026 -10.783026 -0.037252924 0.20213709 0.040160598 -0.35405647 -10.783026 0 971000 -10.783027 -10.783027 0.050514653 0.16500774 0.072445543 -0.085909323 -10.783027 0 971100 -10.783027 -10.783027 0.0023809948 -0.0024754964 0.015138694 -0.0055202134 -10.783027 0 971200 -10.783027 -10.783027 0.0019172442 -0.010997798 -0.0030577914 0.019807322 -10.783027 0 971300 -10.783027 -10.783027 -0.0025558193 -0.00582764 -0.0014129683 -0.00042684944 -10.783027 0 971400 -10.783027 -10.783027 -8.950776e-06 -4.9788154e-06 -1.1596717e-05 -1.0276795e-05 -10.783027 0 971500 -10.783027 -10.783027 -1.9088999e-08 5.7304322e-07 -3.1259826e-07 -3.1771195e-07 -10.783027 0 971502 -10.783027 -10.783027 -2.2550567e-10 -1.2947267e-09 3.3446175e-10 2.8374794e-10 -10.783027 0 Loop time of 4.32238 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7828058341 -10.7830271038 -10.7830271038 Force two-norm initial, final = 0.0585293 2.97802e-10 Force max component initial, final = 0.0569259 7.88336e-11 Final line search alpha, max atom move = 0.5 3.94168e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8091 | 3.8091 | 3.8091 | 0.0 | 88.12 Neigh | 0.069808 | 0.069808 | 0.069808 | 0.0 | 1.62 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 2.97 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.03 Other | | 0.3134 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 971502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971502 -10.780005 -10.780005 4.8995199 -1.7826583 0.18185364 16.299364 -10.780005 0 971600 -10.780133 -10.780133 0.45616849 0.26367465 0.46705776 0.63777305 -10.780133 0 971700 -10.780135 -10.780135 0.041424923 -0.003598656 0.10909708 0.018776347 -10.780135 0 971800 -10.780135 -10.780135 -0.079585709 -0.020642605 -0.06652227 -0.15159225 -10.780135 0 971900 -10.780135 -10.780135 0.014266743 -0.027019852 0.01959463 0.050225452 -10.780135 0 972000 -10.780135 -10.780135 -0.014150563 -0.035383195 -0.01195145 0.0048829572 -10.780135 0 972100 -10.780135 -10.780135 -0.0001334635 -1.0508205e-06 0.00018743804 -0.00058677772 -10.780135 0 972200 -10.780135 -10.780135 0.00020129913 7.432703e-05 0.00014917648 0.00038039389 -10.780135 0 972208 -10.780135 -10.780135 8.1835391e-08 -1.2470879e-07 5.0423565e-07 -1.3402069e-07 -10.780135 0 Loop time of 4.21802 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7800050688 -10.7801348386 -10.7801348386 Force two-norm initial, final = 0.0441238 2.59885e-07 Force max component initial, final = 0.0429772 6.69466e-08 Final line search alpha, max atom move = 0.5 3.34733e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5983 | 3.5983 | 3.5983 | 0.0 | 85.31 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 0.56 Comm | 0.10269 | 0.10269 | 0.10269 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.03 Other | | 0.4917 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 972208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972208 -10.778087 -10.778087 3.4122948 -1.0137294 0.14911884 11.101495 -10.778087 0 972300 -10.778148 -10.778148 0.48237345 0.95620952 0.11455577 0.37635505 -10.778148 0 972400 -10.778149 -10.778149 -0.092437122 -0.051742955 -0.18403779 -0.041530622 -10.778149 0 972500 -10.77815 -10.77815 5.6779395e-05 -0.093358568 -0.052438784 0.14596769 -10.77815 0 972600 -10.77815 -10.77815 -0.032091425 -0.031373168 -0.047975751 -0.016925357 -10.77815 0 972700 -10.77815 -10.77815 -0.00082946207 -0.00078960058 -0.0017163085 1.7522849e-05 -10.77815 0 972800 -10.77815 -10.77815 0.00031894043 0.00014750682 0.00042506762 0.00038424684 -10.77815 0 972900 -10.77815 -10.77815 -0.00011184071 -0.00019301986 -3.3987874e-05 -0.0001085144 -10.77815 0 972977 -10.77815 -10.77815 -4.0559433e-06 2.5865867e-06 -8.9214731e-06 -5.8329435e-06 -10.77815 0 Loop time of 4.5991 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.778086886 -10.7781496356 -10.7781496356 Force two-norm initial, final = 0.0300241 3.02985e-08 Force max component initial, final = 0.0292791 2.35332e-08 Final line search alpha, max atom move = 1 2.35332e-08 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9244 | 3.9244 | 3.9244 | 0.0 | 85.33 Neigh | 0.0033853 | 0.0033853 | 0.0033853 | 0.0 | 0.07 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 2.81 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.92 Other | | 0.4995 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 972977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972977 -10.777014 -10.777014 2.0466016 -0.22845535 0.18919248 6.1790677 -10.777014 0 973000 -10.777032 -10.777032 -0.0460423 -0.044614679 -0.12561471 0.032102484 -10.777032 0 973100 -10.777034 -10.777034 0.16090546 0.15362226 0.18292598 0.14616815 -10.777034 0 973200 -10.777034 -10.777034 0.041138722 0.072311378 0.0033487693 0.04775602 -10.777034 0 973300 -10.777034 -10.777034 0.035540643 0.035182644 0.015907612 0.055531673 -10.777034 0 973400 -10.777034 -10.777034 -0.0036696165 -0.0076174354 -0.0021671858 -0.0012242284 -10.777034 0 973500 -10.777034 -10.777034 -0.00016969552 -0.00020245469 0.0005053549 -0.00081198677 -10.777034 0 973590 -10.777034 -10.777034 0.00021039361 0.00022777477 0.00078919401 -0.00038578794 -10.777034 0 Loop time of 3.65434 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 = -10.7770135866 -10.7770344739 -10.7770344739 Force two-norm initial, final = 0.0166871 2.41033e-06 Force max component initial, final = 0.0162996 2.08199e-06 Final line search alpha, max atom move = 1 2.08199e-06 Iterations, force evaluations = 613 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9916 | 2.9916 | 2.9916 | 0.0 | 81.87 Neigh | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.63 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 4.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.59 Other | | 0.4411 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973590 -10.776771 -10.776771 0.4683995 -0.059020292 0.15587604 1.3083427 -10.776771 0 973600 -10.776773 -10.776773 -0.0038874615 0.029407529 0.018279414 -0.059349328 -10.776773 0 973700 -10.776773 -10.776773 -0.049121215 -0.025384696 -0.078277438 -0.043701511 -10.776773 0 973800 -10.776773 -10.776773 -0.0060994289 -0.018745934 0.004161192 -0.0037135443 -10.776773 0 973900 -10.776773 -10.776773 -0.0035851663 0.0029892336 -0.012952984 -0.0007917481 -10.776773 0 974000 -10.776773 -10.776773 0.0115553 0.018480131 0.010756086 0.0054296827 -10.776773 0 974100 -10.776773 -10.776773 -0.0040427368 0.00055566253 -0.0092263794 -0.0034574935 -10.776773 0 974200 -10.776773 -10.776773 0.001994571 0.0046416964 0.0012902568 5.1759819e-05 -10.776773 0 974279 -10.776773 -10.776773 0.00027174357 -6.6271361e-05 0.0010025032 -0.00012100118 -10.776773 0 Loop time of 4.1237 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7767711589 -10.776773177 -10.776773177 Force two-norm initial, final = 0.00364842 2.68333e-06 Force max component initial, final = 0.00345161 2.64481e-06 Final line search alpha, max atom move = 1 2.64481e-06 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4736 | 3.4736 | 3.4736 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 3.25 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.03 Other | | 0.5143 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974279 -10.777356 -10.777356 -1.3010477 -0.41442781 0.0393617 -3.528077 -10.777356 0 974300 -10.777362 -10.777362 -0.083839618 -0.056941377 -0.1035344 -0.091043073 -10.777362 0 974400 -10.777363 -10.777363 0.014009047 0.010294567 0.010167465 0.021565108 -10.777363 0 974500 -10.777363 -10.777363 0.01046604 0.013363288 0.01226827 0.0057665602 -10.777363 0 974600 -10.777363 -10.777363 -0.0049564151 -0.0018114461 0.0029633716 -0.016021171 -10.777363 0 974700 -10.777363 -10.777363 0.00095815464 0.0011686346 0.00099212634 0.00071370294 -10.777363 0 974800 -10.777363 -10.777363 -0.00014304547 0.00045294447 -0.00032434872 -0.00055773215 -10.777363 0 974900 -10.777363 -10.777363 -2.0342501e-06 -3.1775381e-06 -3.8544567e-06 9.292445e-07 -10.777363 0 974907 -10.777363 -10.777363 -1.074201e-06 -2.0325025e-06 -1.3942588e-06 2.0415813e-07 -10.777363 0 Loop time of 3.74883 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7773559921 -10.7773629852 -10.7773629852 Force two-norm initial, final = 0.00957019 7.82337e-09 Force max component initial, final = 0.00930784 5.3619e-09 Final line search alpha, max atom move = 1 5.3619e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1831 | 3.1831 | 3.1831 | 0.0 | 84.91 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.03 Comm | 0.099546 | 0.099546 | 0.099546 | 0.0 | 2.66 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.03 Other | | 0.4637 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974907 -10.77877 -10.77877 -2.596342 0.12834482 0.038850869 -7.9562216 -10.77877 0 975000 -10.778802 -10.778802 -0.20251788 -0.46084176 -0.22053322 0.073821347 -10.778802 0 975100 -10.778803 -10.778803 -0.25043291 -0.20520992 -0.078804847 -0.46728395 -10.778803 0 975200 -10.778803 -10.778803 0.023111884 0.064931108 0.039439549 -0.035035003 -10.778803 0 975300 -10.778803 -10.778803 0.019143255 -0.023535739 -0.010368513 0.091334017 -10.778803 0 975400 -10.778803 -10.778803 0.0086114174 0.011349903 0.010712173 0.0037721754 -10.778803 0 975500 -10.778803 -10.778803 -0.00038317179 1.0632295e-05 -0.00010729787 -0.0010528498 -10.778803 0 975594 -10.778803 -10.778803 0.00025917775 0.00030652645 0.00034324626 0.00012776054 -10.778803 0 Loop time of 4.12226 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 = -10.7787697369 -10.7788034235 -10.7788034235 Force two-norm initial, final = 0.0214228 1.26707e-06 Force max component initial, final = 0.0209889 9.05383e-07 Final line search alpha, max atom move = 1 9.05383e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3761 | 3.3761 | 3.3761 | 0.0 | 81.90 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.05 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 3.16 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.612 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 975594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975594 -10.781032 -10.781032 -3.7243782 1.004747 0.028345028 -12.206226 -10.781032 0 975600 -10.781085 -10.781085 -0.51434816 -0.8842677 -0.75033282 0.091556047 -10.781085 0 975700 -10.781111 -10.781111 -0.12743922 0.61295013 -0.34159636 -0.65367142 -10.781111 0 975800 -10.781112 -10.781112 -0.0033746698 0.032911254 -0.032512677 -0.010522586 -10.781112 0 975900 -10.781113 -10.781113 -0.0031154243 0.017206655 0.00081100963 -0.027363938 -10.781113 0 976000 -10.781113 -10.781113 -0.0023532045 -0.0018798259 -0.0012350117 -0.003944776 -10.781113 0 976100 -10.781113 -10.781113 0.0003147704 8.8570502e-05 0.00013269053 0.00072305017 -10.781113 0 976195 -10.781113 -10.781113 -1.0806595e-06 -2.8997172e-06 -3.963117e-06 3.6208557e-06 -10.781113 0 Loop time of 3.61052 on 1 procs for 601 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 = -10.7810321671 -10.7811125427 -10.7811125427 Force two-norm initial, final = 0.0329732 2.39768e-08 Force max component initial, final = 0.0321962 1.04515e-08 Final line search alpha, max atom move = 1 1.04515e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0828 | 3.0828 | 3.0828 | 0.0 | 85.38 Neigh | 0.0032125 | 0.0032125 | 0.0032125 | 0.0 | 0.09 Comm | 0.18561 | 0.18561 | 0.18561 | 0.0 | 5.14 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.041796 | 0.041796 | 0.041796 | 0.0 | 1.16 Other | | 0.2969 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 976195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976195 -10.784181 -10.784181 -4.8440581 1.8824275 -0.023619584 -16.390982 -10.784181 0 976200 -10.784279 -10.784279 1.5593053 2.0859689 2.600963 -0.0090160097 -10.784279 0 976300 -10.784327 -10.784327 -0.34448863 -0.3472963 -0.29623094 -0.38993866 -10.784327 0 976400 -10.784328 -10.784328 -0.013023223 -0.10391363 0.21995068 -0.15510672 -10.784328 0 976500 -10.784328 -10.784328 0.10818001 0.16015878 -0.022919165 0.18730042 -10.784328 0 976600 -10.784328 -10.784328 -0.016774218 -0.01188576 0.010702493 -0.049139388 -10.784328 0 976700 -10.784329 -10.784329 -0.017487649 -0.0098961367 -0.026386783 -0.016180029 -10.784329 0 976800 -10.784329 -10.784329 -0.0014845257 -0.0044607782 2.3738937e-05 -1.6537797e-05 -10.784329 0 976900 -10.784329 -10.784329 -5.1289642e-08 4.1838364e-07 3.0888594e-07 -8.811385e-07 -10.784329 0 976992 -10.784329 -10.784329 3.8791174e-05 7.3121174e-05 5.2935397e-05 -9.6830498e-06 -10.784329 0 Loop time of 4.82652 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 = -10.7841811399 -10.784328503 -10.784328503 Force two-norm initial, final = 0.0444163 2.41128e-07 Force max component initial, final = 0.0432254 1.92775e-07 Final line search alpha, max atom move = 1 1.92775e-07 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2189 | 4.2189 | 4.2189 | 0.0 | 87.41 Neigh | 0.070987 | 0.070987 | 0.070987 | 0.0 | 1.47 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 2.62 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.03 Other | | 0.4082 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976992 -10.788254 -10.788254 -5.9499679 2.7340289 -0.044766135 -20.539166 -10.788254 0 977000 -10.788424 -10.788424 0.533288 -1.4137811 12.067756 -9.0541113 -10.788424 0 977100 -10.788478 -10.788478 0.54879949 0.14939109 1.0869814 0.41002596 -10.788478 0 977200 -10.788485 -10.788485 -0.07196939 -0.46718334 0.19057117 0.060703992 -10.788485 0 977300 -10.788487 -10.788487 -0.1070665 -0.43983852 -0.0091931536 0.12783217 -10.788487 0 977400 -10.788489 -10.788489 0.035124627 0.045623154 0.020673652 0.039077075 -10.788489 0 977500 -10.788489 -10.788489 0.00068020366 0.0021575809 -0.0045754337 0.0044584638 -10.788489 0 977600 -10.788489 -10.788489 -0.0037328452 -0.0001387235 -0.010049336 -0.0010104764 -10.788489 0 977700 -10.788489 -10.788489 4.4199875e-06 0.00011365621 0.00022474607 -0.00032514231 -10.788489 0 977800 -10.788489 -10.788489 -4.8889957e-06 3.7158141e-05 -7.6953888e-06 -4.412974e-05 -10.788489 0 977900 -10.788489 -10.788489 -5.3882162e-06 -1.2942877e-07 5.589238e-07 -1.6594144e-05 -10.788489 0 978000 -10.788489 -10.788489 -2.2599578e-07 -2.2039001e-07 -3.2675257e-07 -1.3084476e-07 -10.788489 0 978100 -10.788489 -10.788489 7.8571312e-09 1.3233287e-09 -1.1590653e-08 3.3838718e-08 -10.788489 0 978115 -10.788489 -10.788489 -2.2945476e-09 -2.3667934e-10 -2.1179902e-09 -4.5289733e-09 -10.788489 0 Loop time of 6.77107 on 1 procs for 1123 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 = -10.7882542906 -10.7884893659 -10.7884893659 Force two-norm initial, final = 0.0557738 1.5569e-11 Force max component initial, final = 0.0541503 1.19404e-11 Final line search alpha, max atom move = 1 1.19404e-11 Iterations, force evaluations = 1123 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8224 | 5.8224 | 5.8224 | 0.0 | 85.99 Neigh | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.40 Comm | 0.2396 | 0.2396 | 0.2396 | 0.0 | 3.54 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Modify | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.27 Other | | 0.6632 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 978115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978115 -10.793279 -10.793279 -7.2347774 3.1708227 -0.012836342 -24.862318 -10.793279 0 978200 -10.793621 -10.793621 -0.051356358 0.11937021 -0.40513775 0.13169846 -10.793621 0 978300 -10.793624 -10.793624 -0.19325366 -0.15158484 -0.12625834 -0.30191781 -10.793624 0 978400 -10.793625 -10.793625 -0.131456 -0.060241864 -0.27642058 -0.057705574 -10.793625 0 978500 -10.793627 -10.793627 0.080108274 -0.21423661 0.015718396 0.43884304 -10.793627 0 978600 -10.793627 -10.793627 0.018582066 -0.015536868 0.040723724 0.030559342 -10.793627 0 978700 -10.793627 -10.793627 0.009372291 0.0021243863 0.022602712 0.0033897749 -10.793627 0 978800 -10.793627 -10.793627 0.0011229338 0.0017064534 0.0010501212 0.00061222681 -10.793627 0 978859 -10.793627 -10.793627 -5.7266125e-06 -1.9776296e-05 1.0905576e-05 -8.309118e-06 -10.793627 0 Loop time of 4.50463 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7932793499 -10.7936273343 -10.7936273343 Force two-norm initial, final = 0.0674416 2.40043e-07 Force max component initial, final = 0.0655264 5.42154e-08 Final line search alpha, max atom move = 0.5 2.71077e-08 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.934 | 3.934 | 3.934 | 0.0 | 87.33 Neigh | 0.046375 | 0.046375 | 0.046375 | 0.0 | 1.03 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 2.32 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.03 Other | | 0.4182 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978859 -10.79929 -10.79929 -8.7927172 2.9066401 0.04018811 -29.32498 -10.79929 0 978900 -10.799742 -10.799742 -0.55375112 0.57204287 -0.54059484 -1.6927014 -10.799742 0 979000 -10.79977 -10.79977 0.33424378 0.54068175 0.5318061 -0.069756532 -10.79977 0 979100 -10.799772 -10.799772 0.076507191 0.26094466 -0.24720512 0.21578203 -10.799772 0 979200 -10.799774 -10.799774 0.18449485 0.16093914 0.27362358 0.11892185 -10.799774 0 979300 -10.799775 -10.799775 -0.022592816 -0.032638927 -0.028172182 -0.0069673389 -10.799775 0 979400 -10.799775 -10.799775 -0.00059026012 -0.0012117362 -0.0010141005 0.00045505637 -10.799775 0 979500 -10.799775 -10.799775 -2.0048747e-07 -5.8406925e-07 -7.9890936e-07 7.8151619e-07 -10.799775 0 979584 -10.799775 -10.799775 -2.1802213e-09 -2.5868941e-08 -1.9183618e-09 2.1246639e-08 -10.799775 0 Loop time of 4.43231 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7992896347 -10.7997750077 -10.7997750077 Force two-norm initial, final = 0.079262 1.85434e-09 Force max component initial, final = 0.0772572 3.67119e-10 Final line search alpha, max atom move = 0.5 1.83559e-10 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6328 | 3.6328 | 3.6328 | 0.0 | 81.96 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 3.03 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 4.47 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.03 Other | | 0.4654 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979584 -10.80629 -10.80629 -10.126127 2.5091538 0.2384863 -33.126022 -10.80629 0 979600 -10.806784 -10.806784 3.5151197 4.774467 9.8367896 -4.0658976 -10.806784 0 979700 -10.806913 -10.806913 -0.052481842 -0.048595629 -0.037164028 -0.071685867 -10.806913 0 979800 -10.806913 -10.806913 -0.021004874 -0.041440717 -0.076846862 0.055272957 -10.806913 0 979900 -10.806913 -10.806913 -0.19506415 -0.20545031 -0.26613926 -0.11360287 -10.806913 0 980000 -10.806914 -10.806914 -0.00097638827 -0.010734712 0.003044925 0.004760622 -10.806914 0 980100 -10.806914 -10.806914 -0.0056747869 -0.0071826527 -0.010144021 0.00030231326 -10.806914 0 980200 -10.806914 -10.806914 9.7565829e-05 -0.0010534468 0.0007286522 0.00061749207 -10.806914 0 980241 -10.806914 -10.806914 0.000144921 0.00034088355 0.00021245181 -0.00011857236 -10.806914 0 Loop time of 4.07454 on 1 procs for 657 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 = -10.8062896613 -10.8069136476 -10.8069136476 Force two-norm initial, final = 0.0893477 1.21234e-06 Force max component initial, final = 0.0872297 8.97077e-07 Final line search alpha, max atom move = 1 8.97077e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3786 | 3.3786 | 3.3786 | 0.0 | 82.92 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 3.38 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 2.91 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.53 Other | | 0.4178 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 35 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 : 980241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980241 -10.814181 -10.814181 -11.039588 2.1600263 0.58004044 -35.85883 -10.814181 0 980300 -10.814907 -10.814907 0.49884898 0.38090823 0.29651787 0.81912085 -10.814907 0 980400 -10.814923 -10.814923 0.006365945 0.001777522 0.0064913151 0.010828998 -10.814923 0 980500 -10.814923 -10.814923 -0.00013387348 -0.00041666669 -0.00051105621 0.00052610247 -10.814923 0 980600 -10.814923 -10.814923 0.00023645019 0.00022195034 0.00024748621 0.00023991403 -10.814923 0 980614 -10.814923 -10.814923 -0.00026789041 -0.00023735307 -0.00025540315 -0.00031091501 -10.814923 0 Loop time of 2.37933 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8141807283 -10.8149228149 -10.8149228149 Force two-norm initial, final = 0.0966425 1.24801e-06 Force max component initial, final = 0.094376 8.1833e-07 Final line search alpha, max atom move = 1 8.1833e-07 Iterations, force evaluations = 373 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8814 | 1.8814 | 1.8814 | 0.0 | 79.07 Neigh | 0.10317 | 0.10317 | 0.10317 | 0.0 | 4.34 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 4.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.021076 | 0.021076 | 0.021076 | 0.0 | 0.89 Other | | 0.2608 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980614 -10.82274 -10.82274 -11.728541 1.2918414 0.97877628 -37.456241 -10.82274 0 980700 -10.823551 -10.823551 0.075698949 -0.41141848 0.75787344 -0.11935811 -10.823551 0 980800 -10.82356 -10.82356 -0.016601614 0.18969648 0.28714793 -0.52664925 -10.82356 0 980900 -10.82356 -10.82356 -0.13661135 -0.14860555 -0.082277577 -0.17895093 -10.82356 0 981000 -10.82356 -10.82356 -0.0066549763 0.00068194102 0.0042443673 -0.024891237 -10.82356 0 981100 -10.823561 -10.823561 -0.0016271466 -0.0077152457 0.013061082 -0.010227276 -10.823561 0 981200 -10.823561 -10.823561 0.00039893359 1.8854691e-05 0.0007957812 0.00038216488 -10.823561 0 981285 -10.823561 -10.823561 -6.8180995e-06 2.4062902e-05 -3.6694243e-05 -7.8229577e-06 -10.823561 0 Loop time of 4.19026 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 = -10.8227402372 -10.8235605342 -10.8235605342 Force two-norm initial, final = 0.100863 1.37083e-07 Force max component initial, final = 0.0985254 9.64725e-08 Final line search alpha, max atom move = 1 9.64725e-08 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4464 | 3.4464 | 3.4464 | 0.0 | 82.25 Neigh | 0.13802 | 0.13802 | 0.13802 | 0.0 | 3.29 Comm | 0.1975 | 0.1975 | 0.1975 | 0.0 | 4.71 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.52 Other | | 0.3864 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981285 -10.831577 -10.831577 -11.773353 0.080999481 1.7544951 -37.155553 -10.831577 0 981300 -10.832188 -10.832188 7.9368619 2.3237901 1.9150463 19.571749 -10.832188 0 981400 -10.832388 -10.832388 -0.24560002 -0.36755211 -0.46894802 0.099700076 -10.832388 0 981500 -10.832391 -10.832391 -0.10264023 -0.0092670579 -0.14056607 -0.15808755 -10.832391 0 981600 -10.832391 -10.832391 0.00090917792 -0.013729027 -0.01057034 0.027026901 -10.832391 0 981700 -10.832391 -10.832391 0.00093784247 0.0015613636 0.0023402123 -0.0010880485 -10.832391 0 981782 -10.832391 -10.832391 -6.9297559e-05 9.9627773e-05 0.00062048246 -0.00092800291 -10.832391 0 Loop time of 3.13167 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 = -10.8315767689 -10.8323913498 -10.8323913498 Force two-norm initial, final = 0.100089 3.65785e-06 Force max component initial, final = 0.0976792 2.43989e-06 Final line search alpha, max atom move = 1 2.43989e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6619 | 2.6619 | 2.6619 | 0.0 | 85.00 Neigh | 0.1552 | 0.1552 | 0.1552 | 0.0 | 4.96 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 3.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.03 Other | | 0.1964 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 981782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981782 -10.840041 -10.840041 -10.848861 -1.4919096 3.0631334 -34.117805 -10.840041 0 981800 -10.840605 -10.840605 0.71228071 -0.1749157 0.73804735 1.5737105 -10.840605 0 981900 -10.840728 -10.840728 -0.1695028 -0.19369807 -0.086562382 -0.22824794 -10.840728 0 982000 -10.840734 -10.840734 -0.040444836 0.23321802 0.21872521 -0.57327773 -10.840734 0 982100 -10.840735 -10.840735 -0.0050551445 0.013437505 -0.025795818 -0.0028071203 -10.840735 0 982200 -10.840735 -10.840735 0.013706514 0.01095224 0.009943524 0.020223779 -10.840735 0 982300 -10.840735 -10.840735 0.00079590932 -0.0069485635 0.0084287318 0.00090755962 -10.840735 0 982400 -10.840735 -10.840735 -0.016025811 -0.015464251 -0.01601637 -0.01659681 -10.840735 0 982500 -10.840735 -10.840735 0.00085537538 0.00086700259 -0.0058023703 0.0075014938 -10.840735 0 982600 -10.840735 -10.840735 -0.00023872468 -0.00030505268 -0.00032249249 -8.8628873e-05 -10.840735 0 982700 -10.840735 -10.840735 -2.5194231e-07 2.1399515e-06 1.1498626e-06 -4.045641e-06 -10.840735 0 982800 -10.840735 -10.840735 -1.3053074e-08 1.5120832e-08 -1.4646814e-07 9.2188085e-08 -10.840735 0 982849 -10.840735 -10.840735 -4.2427091e-08 -4.593209e-08 -9.1253166e-08 9.9039823e-09 -10.840735 0 Loop time of 6.59321 on 1 procs for 1067 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 = -10.8400412211 -10.8407346902 -10.8407346902 Force two-norm initial, final = 0.0922816 3.87975e-10 Force max component initial, final = 0.0896452 2.39655e-10 Final line search alpha, max atom move = 0.5 1.19827e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4655 | 5.4655 | 5.4655 | 0.0 | 82.90 Neigh | 0.13865 | 0.13865 | 0.13865 | 0.0 | 2.10 Comm | 0.30859 | 0.30859 | 0.30859 | 0.0 | 4.68 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 0.03 Other | | 0.678 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 45 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 : 982849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982849 -10.847268 -10.847268 -8.9036299 -3.4673957 4.7592066 -28.002701 -10.847268 0 982900 -10.847685 -10.847685 1.858634 0.081362729 3.0285561 2.465983 -10.847685 0 983000 -10.847726 -10.847726 -0.41697589 -0.57504099 0.93493444 -1.6108211 -10.847726 0 983100 -10.847738 -10.847738 -0.19733023 -0.019836665 0.31233435 -0.88448837 -10.847738 0 983200 -10.84774 -10.84774 0.085843357 0.077675476 0.083009884 0.09684471 -10.84774 0 983300 -10.847741 -10.847741 0.053460906 0.0096678146 0.089731531 0.060983373 -10.847741 0 983400 -10.847741 -10.847741 -0.0082459281 -0.035811955 0.018277875 -0.0072037051 -10.847741 0 983500 -10.847741 -10.847741 6.046002e-05 -0.00057941399 0.00112536 -0.00036456597 -10.847741 0 983560 -10.847741 -10.847741 -2.7497944e-07 2.5832303e-05 -4.2193587e-05 1.5536346e-05 -10.847741 0 Loop time of 4.38344 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8472684447 -10.847740694 -10.847740694 Force two-norm initial, final = 0.0770036 1.97385e-07 Force max component initial, final = 0.0735434 1.10764e-07 Final line search alpha, max atom move = 0.5 5.53821e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6883 | 3.6883 | 3.6883 | 0.0 | 84.14 Neigh | 0.096983 | 0.096983 | 0.096983 | 0.0 | 2.21 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 3.40 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.4475 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 983560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983560 -10.852377 -10.852377 -6.0399397 -5.6357222 6.6267185 -19.110815 -10.852377 0 983600 -10.852593 -10.852593 0.14776609 -0.24371649 0.7369044 -0.049889636 -10.852593 0 983700 -10.852599 -10.852599 0.16158228 0.11157697 0.35223124 0.020938619 -10.852599 0 983800 -10.8526 -10.8526 0.19959378 0.27823401 0.049168857 0.27137847 -10.8526 0 983900 -10.852601 -10.852601 0.10591452 0.022586046 0.145984 0.14917353 -10.852601 0 984000 -10.852601 -10.852601 0.039135757 0.022113065 0.031144373 0.064149832 -10.852601 0 984100 -10.852601 -10.852601 -0.00026983078 -7.7493573e-05 -0.0012866309 0.00055463212 -10.852601 0 984166 -10.852601 -10.852601 -0.00016391552 0.00023230727 -0.00025590028 -0.00046815356 -10.852601 0 Loop time of 3.68244 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8523766219 -10.8526010378 -10.8526010378 Force two-norm initial, final = 0.0563684 1.62413e-06 Force max component initial, final = 0.0501727 1.22919e-06 Final line search alpha, max atom move = 1 1.22919e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2561 | 3.2561 | 3.2561 | 0.0 | 88.42 Neigh | 0.0075788 | 0.0075788 | 0.0075788 | 0.0 | 0.21 Comm | 0.099559 | 0.099559 | 0.099559 | 0.0 | 2.70 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.03 Other | | 0.3178 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 984166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984166 -10.854788 -10.854788 -2.6671482 -7.6597994 8.3131897 -8.6548349 -10.854788 0 984200 -10.854839 -10.854839 -0.058122821 -0.037768599 0.025189384 -0.16178925 -10.854839 0 984300 -10.854841 -10.854841 0.015945477 0.16704924 -0.02190604 -0.097306767 -10.854841 0 984400 -10.854841 -10.854841 -0.011342412 -0.015512729 -0.021270721 0.0027562133 -10.854841 0 984500 -10.854841 -10.854841 0.0031337956 -0.0016329824 -0.00071373971 0.011748109 -10.854841 0 984600 -10.854841 -10.854841 -0.00023598981 -0.0018087569 0.00024687075 0.00085391672 -10.854841 0 984700 -10.854841 -10.854841 -4.0946874e-07 -2.8872343e-06 1.0372019e-05 -8.7131912e-06 -10.854841 0 984800 -10.854841 -10.854841 -3.8861704e-08 8.2231119e-08 8.023838e-07 -1.0012e-06 -10.854841 0 984871 -10.854841 -10.854841 -3.0030454e-10 4.5909514e-09 6.3877254e-10 -6.1306375e-09 -10.854841 0 Loop time of 4.2625 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8547879748 -10.8548410419 -10.8548410419 Force two-norm initial, final = 0.0377932 2.59738e-11 Force max component initial, final = 0.0227168 1.60922e-11 Final line search alpha, max atom move = 0.5 8.04612e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6497 | 3.6497 | 3.6497 | 0.0 | 85.62 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.58 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 4.32 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.03 Other | | 0.4023 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 984871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984871 -10.854498 -10.854498 0.64045881 -9.1557217 9.4486489 1.6284492 -10.854498 0 984900 -10.854508 -10.854508 0.33268731 0.22609946 0.36290236 0.40906012 -10.854508 0 985000 -10.854509 -10.854509 -0.082623051 -0.05063161 0.042430442 -0.23966798 -10.854509 0 985100 -10.854509 -10.854509 -0.0032431267 -0.0062288041 0.00080490812 -0.0043054842 -10.854509 0 985200 -10.854509 -10.854509 -9.3432128e-05 -0.00022284405 -0.00012750866 7.0056327e-05 -10.854509 0 985300 -10.854509 -10.854509 0.0001402774 0.00035095605 0.0003723365 -0.00030246037 -10.854509 0 985400 -10.854509 -10.854509 -1.4417784e-06 -1.0655048e-06 -8.3703764e-07 -2.4227928e-06 -10.854509 0 985417 -10.854509 -10.854509 -2.9744656e-06 2.8542835e-06 3.2189944e-06 -1.4996675e-05 -10.854509 0 Loop time of 3.27425 on 1 procs for 546 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 = -10.8544975568 -10.854508772 -10.854508772 Force two-norm initial, final = 0.034849 4.11688e-08 Force max component initial, final = 0.024798 3.93587e-08 Final line search alpha, max atom move = 1 3.93587e-08 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8152 | 2.8152 | 2.8152 | 0.0 | 85.98 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.65 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 3.57 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.3194 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 985417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985417 -10.852058 -10.852058 3.3429738 -9.8610753 9.7751269 10.11487 -10.852058 0 985500 -10.852122 -10.852122 -0.082241912 -0.26785933 -0.02274686 0.043880453 -10.852122 0 985600 -10.852122 -10.852122 -0.023567459 0.15427219 -0.080310409 -0.14466415 -10.852122 0 985700 -10.852122 -10.852122 -0.0082404279 -0.015380401 0.0019107935 -0.011251676 -10.852122 0 985800 -10.852122 -10.852122 0.0025415696 -0.0046347141 -0.0054861196 0.017745542 -10.852122 0 985900 -10.852122 -10.852122 -0.0091396487 -0.010334364 -0.010191817 -0.0068927655 -10.852122 0 986000 -10.852122 -10.852122 -0.00028308529 0.0019503273 0.0016321075 -0.0044316906 -10.852122 0 986100 -10.852122 -10.852122 0.0022200401 0.0022177969 0.0022988687 0.0021434547 -10.852122 0 986193 -10.852122 -10.852122 -0.00019552128 1.3332213e-05 -0.0003570033 -0.00024289276 -10.852122 0 Loop time of 4.69207 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8520577189 -10.8521221241 -10.8521221241 Force two-norm initial, final = 0.0455305 1.15015e-06 Force max component initial, final = 0.0265471 9.36883e-07 Final line search alpha, max atom move = 1 9.36883e-07 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0825 | 4.0825 | 4.0825 | 0.0 | 87.01 Neigh | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.05 Comm | 0.068442 | 0.068442 | 0.068442 | 0.0 | 1.46 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.03 Other | | 0.5372 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 986193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986193 -10.84831 -10.84831 5.0313934 -9.9589718 9.3882214 15.664931 -10.84831 0 986200 -10.848407 -10.848407 -0.58391154 -0.92071782 -0.41300883 -0.41800797 -10.848407 0 986300 -10.848446 -10.848446 0.023122027 -0.28646806 0.31474104 0.041093096 -10.848446 0 986400 -10.848447 -10.848447 0.0020554179 -0.022372128 0.050607021 -0.022068639 -10.848447 0 986500 -10.848447 -10.848447 0.010062787 -0.0062125861 0.040331687 -0.0039307409 -10.848447 0 986600 -10.848447 -10.848447 -0.0019577521 -0.0014691745 -0.0014798884 -0.0029241934 -10.848447 0 986700 -10.848447 -10.848447 -0.00076291886 -0.00078323763 -0.00096696262 -0.00053855634 -10.848447 0 986800 -10.848447 -10.848447 -0.00047050867 -0.00096541927 -0.00055416695 0.00010806022 -10.848447 0 986899 -10.848447 -10.848447 2.0828566e-08 3.2923848e-07 -3.7962264e-07 1.1286986e-07 -10.848447 0 Loop time of 4.2601 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8483102349 -10.8484470626 -10.8484470626 Force two-norm initial, final = 0.0554333 9.19799e-08 Force max component initial, final = 0.0411182 1.61621e-08 Final line search alpha, max atom move = 0.5 8.08104e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7198 | 3.7198 | 3.7198 | 0.0 | 87.32 Neigh | 0.0054982 | 0.0054982 | 0.0054982 | 0.0 | 0.13 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 2.70 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.03 Other | | 0.418 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986899 -10.844095 -10.844095 5.6692121 -9.4643432 8.424142 18.047838 -10.844095 0 986900 -10.844107 -10.844107 -4.5606411 -6.6617592 -2.6157313 -4.4044329 -10.844107 0 987000 -10.844265 -10.844265 0.38535095 -0.22318032 -0.21863413 1.5978673 -10.844265 0 987100 -10.844269 -10.844269 -0.092006586 -0.13497365 -0.053172921 -0.087873184 -10.844269 0 987200 -10.844269 -10.844269 0.005787278 0.021009639 -0.025628232 0.021980427 -10.844269 0 987300 -10.844269 -10.844269 0.0077505833 -0.019100225 -0.0092725017 0.051624476 -10.844269 0 987400 -10.844269 -10.844269 0.0028767534 0.0098253582 0.0085081897 -0.0097032875 -10.844269 0 987500 -10.844269 -10.844269 7.7737624e-05 -5.110905e-05 -0.00015523817 0.00043956009 -10.844269 0 987600 -10.844269 -10.844269 2.3847118e-05 -2.2687162e-05 0.00014452155 -5.0293036e-05 -10.844269 0 987625 -10.844269 -10.844269 2.5958596e-06 -1.5675265e-06 1.5394522e-06 7.8156531e-06 -10.844269 0 Loop time of 4.38987 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8440945629 -10.8442694274 -10.8442694274 Force two-norm initial, final = 0.058909 1.52958e-07 Force max component initial, final = 0.0473811 2.88989e-08 Final line search alpha, max atom move = 0.5 1.44494e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6264 | 3.6264 | 3.6264 | 0.0 | 82.61 Neigh | 0.10375 | 0.10375 | 0.10375 | 0.0 | 2.36 Comm | 0.16077 | 0.16077 | 0.16077 | 0.0 | 3.66 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.03 Other | | 0.4972 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 987625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987625 -10.840063 -10.840063 5.4929348 -8.3807621 7.0684442 17.791122 -10.840063 0 987700 -10.840224 -10.840224 -0.14444501 -1.0064568 -0.3574538 0.9305756 -10.840224 0 987800 -10.840229 -10.840229 -0.028867806 -0.15159992 0.25724468 -0.19224817 -10.840229 0 987900 -10.84023 -10.84023 -0.037631142 -0.0061724471 -0.044517507 -0.062203472 -10.84023 0 988000 -10.84023 -10.84023 0.0027944816 0.0015121806 -0.0035683389 0.010439603 -10.84023 0 988100 -10.84023 -10.84023 0.0011599422 0.0011366644 0.00065204551 0.0016911166 -10.84023 0 988144 -10.84023 -10.84023 2.0634672e-06 4.8473699e-06 4.7395501e-06 -3.3965184e-06 -10.84023 0 Loop time of 3.12367 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8400625783 -10.8402298234 -10.8402298234 Force two-norm initial, final = 0.0558986 3.31692e-08 Force max component initial, final = 0.0467166 1.27331e-08 Final line search alpha, max atom move = 1 1.27331e-08 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.666 | 2.666 | 2.666 | 0.0 | 85.35 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.62 Comm | 0.055216 | 0.055216 | 0.055216 | 0.0 | 1.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.03 Other | | 0.3818 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 988144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988144 -10.836641 -10.836641 4.9072293 -6.5451791 5.6073163 15.659551 -10.836641 0 988200 -10.836767 -10.836767 -0.1743921 -1.0570201 0.4134414 0.12040237 -10.836767 0 988300 -10.836771 -10.836771 -0.052180581 -0.051186773 -0.13477461 0.029419634 -10.836771 0 988400 -10.836771 -10.836771 -0.0011401146 -0.0010978438 -0.0025435959 0.00022109583 -10.836771 0 988500 -10.836771 -10.836771 -0.00018654078 0.001007978 0.00061430695 -0.0021819073 -10.836771 0 988513 -10.836771 -10.836771 -1.8976683e-06 2.4858593e-06 -5.8786701e-06 -2.300194e-06 -10.836771 0 Loop time of 2.24523 on 1 procs for 369 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 = -10.8366414538 -10.836770665 -10.836770665 Force two-norm initial, final = 0.0478627 4.35558e-07 Force max component initial, final = 0.0411277 1.07387e-07 Final line search alpha, max atom move = 0.5 5.36936e-08 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9275 | 1.9275 | 1.9275 | 0.0 | 85.85 Neigh | 0.0065351 | 0.0065351 | 0.0065351 | 0.0 | 0.29 Comm | 0.070609 | 0.070609 | 0.070609 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.2398 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 988513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988513 -10.834072 -10.834072 3.9569556 -4.4236094 4.1038384 12.190638 -10.834072 0 988600 -10.834149 -10.834149 -0.41510819 -0.3535142 0.16785958 -1.0596699 -10.834149 0 988700 -10.834151 -10.834151 -0.043122288 -0.11241151 0.14155771 -0.15851306 -10.834151 0 988800 -10.834151 -10.834151 -0.016684688 -0.046828563 -0.023736673 0.020511172 -10.834151 0 988900 -10.834151 -10.834151 -0.0064672471 0.020984518 0.0020106477 -0.042396907 -10.834151 0 989000 -10.834151 -10.834151 0.00071015316 0.004699963 0.0060379905 -0.0086074941 -10.834151 0 989100 -10.834151 -10.834151 0.0019046715 0.0026805612 0.0032400005 -0.00020654709 -10.834151 0 989200 -10.834151 -10.834151 0.0056847415 0.0048796517 0.0061089126 0.0060656602 -10.834151 0 989300 -10.834151 -10.834151 0.000405655 6.6825819e-05 9.6605557e-05 0.0010535336 -10.834151 0 989400 -10.834151 -10.834151 0.00013687251 -6.6449977e-05 0.0002091675 0.0002679 -10.834151 0 989476 -10.834151 -10.834151 4.8792223e-06 -1.3946629e-06 9.3900086e-06 6.6423211e-06 -10.834151 0 Loop time of 5.80345 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 = -10.8340716024 -10.8341512573 -10.8341512573 Force two-norm initial, final = 0.0364705 4.31562e-08 Force max component initial, final = 0.0320231 2.4669e-08 Final line search alpha, max atom move = 1 2.4669e-08 Iterations, force evaluations = 963 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9988 | 4.9988 | 4.9988 | 0.0 | 86.14 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.41 Comm | 0.2831 | 0.2831 | 0.2831 | 0.0 | 4.88 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.01811 | 0.01811 | 0.01811 | 0.0 | 0.31 Other | | 0.4794 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 989476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989476 -10.832461 -10.832461 2.6694239 -2.4734702 2.6190726 7.8626692 -10.832461 0 989500 -10.832492 -10.832492 0.067253622 0.7286436 -0.44910257 -0.077780169 -10.832492 0 989600 -10.832495 -10.832495 0.053963287 -0.03243533 -0.070963994 0.26528918 -10.832495 0 989700 -10.832496 -10.832496 0.019209599 0.16488103 -0.090959957 -0.016292277 -10.832496 0 989800 -10.832496 -10.832496 0.022605862 0.014077595 0.054783485 -0.0010434957 -10.832496 0 989900 -10.832496 -10.832496 -0.023066959 0.005204795 -0.033230303 -0.041175368 -10.832496 0 990000 -10.832496 -10.832496 0.0027163412 0.014714617 0.010245764 -0.016811358 -10.832496 0 990100 -10.832496 -10.832496 0.0085325415 0.0070362364 0.010696856 0.0078645321 -10.832496 0 990200 -10.832496 -10.832496 -5.9027114e-05 0.00063668493 -0.0018085652 0.00099479889 -10.832496 0 990300 -10.832496 -10.832496 -0.00013732184 -0.00015491387 1.524166e-05 -0.00027229332 -10.832496 0 990317 -10.832496 -10.832496 -0.00013547588 -0.00023156429 0.00045624741 -0.00063111075 -10.832496 0 Loop time of 5.05132 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 = -10.8324608915 -10.8324961003 -10.8324961003 Force two-norm initial, final = 0.0232406 2.14184e-06 Force max component initial, final = 0.0206573 1.65807e-06 Final line search alpha, max atom move = 1 1.65807e-06 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3711 | 4.3711 | 4.3711 | 0.0 | 86.53 Neigh | 0.0032668 | 0.0032668 | 0.0032668 | 0.0 | 0.06 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 3.82 Output | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.33 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.44 Other | | 0.4452 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 990317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990317 -10.831831 -10.831831 1.0733748 -1.0866662 1.1456055 3.161185 -10.831831 0 990400 -10.831839 -10.831839 -0.012878191 -0.060565455 0.0017873981 0.020143485 -10.831839 0 990500 -10.831839 -10.831839 -0.0040216026 0.0055340765 0.0058034466 -0.023402331 -10.831839 0 990600 -10.831839 -10.831839 -7.961265e-05 -7.0062639e-05 -0.00017808065 9.3053374e-06 -10.831839 0 990698 -10.831839 -10.831839 -3.0799934e-08 -1.8974427e-07 -2.7150126e-07 3.6884572e-07 -10.831839 0 Loop time of 2.2818 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8318312481 -10.8318385521 -10.8318385521 Force two-norm initial, final = 0.00955898 1.06804e-08 Force max component initial, final = 0.00830612 2.68672e-09 Final line search alpha, max atom move = 0.5 1.34336e-09 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 83.42 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.05 Comm | 0.07453 | 0.07453 | 0.07453 | 0.0 | 3.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.03 Other | | 0.3019 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 990698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990698 -10.832175 -10.832175 -0.56122637 0.020668555 -0.29726438 -1.4070833 -10.832175 0 990700 -10.832175 -10.832175 -0.11297217 -0.24075102 -0.19122892 0.093063422 -10.832175 0 990800 -10.832176 -10.832176 0.032839088 0.046704461 0.028007857 0.023804945 -10.832176 0 990900 -10.832176 -10.832176 0.00093278114 0.0025060974 0.00071298944 -0.0004207434 -10.832176 0 990992 -10.832176 -10.832176 -7.2870019e-06 -5.2820866e-06 -2.9073461e-06 -1.3671573e-05 -10.832176 0 Loop time of 1.76542 on 1 procs for 294 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 = -10.8321746243 -10.8321761315 -10.8321761315 Force two-norm initial, final = 0.00389776 4.80778e-08 Force max component initial, final = 0.00369732 3.59241e-08 Final line search alpha, max atom move = 0.5 1.7962e-08 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 6.13 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.03 Other | | 0.1705 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 990992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990992 -10.833473 -10.833473 -1.9981658 1.3138046 -1.6992231 -5.609079 -10.833473 0 991000 -10.833485 -10.833485 0.22579022 0.42522436 0.29934028 -0.047193976 -10.833485 0 991100 -10.83349 -10.83349 0.039008734 0.0043183487 0.10701964 0.0056882166 -10.83349 0 991200 -10.83349 -10.83349 0.017875611 0.033513207 -0.013311452 0.033425079 -10.83349 0 991300 -10.83349 -10.83349 0.017191418 -0.0071569494 0.041513249 0.017217955 -10.83349 0 991400 -10.83349 -10.83349 0.0021755106 -0.0082965256 0.0031214557 0.011701602 -10.83349 0 991500 -10.83349 -10.83349 0.00050765251 -0.0010367105 0.00065696762 0.0019027004 -10.83349 0 991600 -10.83349 -10.83349 -1.5899089e-05 -0.00021116385 -1.3862411e-06 0.00016485283 -10.83349 0 991632 -10.83349 -10.83349 5.9776377e-05 0.00010951464 5.9291735e-05 1.0522759e-05 -10.83349 0 Loop time of 3.84328 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 = -10.8334733266 -10.8334903965 -10.8334903965 Force two-norm initial, final = 0.0161199 3.49105e-07 Force max component initial, final = 0.0147384 2.87732e-07 Final line search alpha, max atom move = 1 2.87732e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4205 | 3.4205 | 3.4205 | 0.0 | 89.00 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.62 Comm | 0.096488 | 0.096488 | 0.096488 | 0.0 | 2.51 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.54 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.03 Other | | 0.2808 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 991632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991632 -10.835691 -10.835691 -3.1204072 3.0752883 -3.044499 -9.392011 -10.835691 0 991700 -10.835736 -10.835736 0.40858274 0.017865256 0.12098446 1.0868985 -10.835736 0 991800 -10.835739 -10.835739 -0.15388773 -0.47350503 -0.028986639 0.040828493 -10.835739 0 991900 -10.83574 -10.83574 -0.14978796 -0.099291942 -0.085628441 -0.26444351 -10.83574 0 992000 -10.835741 -10.835741 -0.02147235 -0.029197997 -0.031200618 -0.0040184358 -10.835741 0 992100 -10.835741 -10.835741 0.01747921 0.031981429 0.025961923 -0.0055057209 -10.835741 0 992200 -10.835741 -10.835741 -7.4729451e-05 -0.00015369854 -0.00011631926 4.5829448e-05 -10.835741 0 992212 -10.835741 -10.835741 2.5821658e-05 0.00021532397 0.00030550316 -0.00044336216 -10.835741 0 Loop time of 3.50664 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 = -10.8356912657 -10.8357406271 -10.8357406271 Force two-norm initial, final = 0.027744 1.57509e-06 Force max component initial, final = 0.0246765 1.16491e-06 Final line search alpha, max atom move = 1 1.16491e-06 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8043 | 2.8043 | 2.8043 | 0.0 | 79.97 Neigh | 0.04727 | 0.04727 | 0.04727 | 0.0 | 1.35 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 5.13 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.03 Other | | 0.474 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992212 -10.838745 -10.838745 -3.958922 5.1144451 -4.3447261 -12.646485 -10.838745 0 992300 -10.838836 -10.838836 0.22270738 0.17090111 0.13398314 0.36323788 -10.838836 0 992400 -10.838836 -10.838836 -0.080235811 -0.0196624 -0.12506938 -0.09597565 -10.838836 0 992500 -10.838837 -10.838837 0.066998918 0.031242352 0.12453639 0.045218013 -10.838837 0 992600 -10.838837 -10.838837 0.00046189692 -0.011650284 0.0075986415 0.0054373331 -10.838837 0 992700 -10.838837 -10.838837 0.00070231494 0.00041928098 6.8349797e-05 0.0016193141 -10.838837 0 992800 -10.838837 -10.838837 2.8794963e-05 0.00012582748 -4.6306365e-05 6.863778e-06 -10.838837 0 992900 -10.838837 -10.838837 1.5442892e-06 -6.5190623e-08 1.1365899e-05 -6.6678414e-06 -10.838837 0 992917 -10.838837 -10.838837 1.7648964e-07 -1.03237e-07 1.1453241e-06 -5.1261819e-07 -10.838837 0 Loop time of 4.2356 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8387451216 -10.8388367409 -10.8388367409 Force two-norm initial, final = 0.0383769 4.07455e-09 Force max component initial, final = 0.0332232 3.00853e-09 Final line search alpha, max atom move = 0.5 1.50426e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5884 | 3.5884 | 3.5884 | 0.0 | 84.72 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 0.99 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 3.29 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.03 Other | | 0.464 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 992917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992917 -10.842474 -10.842474 -4.6564351 6.916018 -5.6310516 -15.254272 -10.842474 0 993000 -10.842603 -10.842603 -0.42053273 -0.062993447 -0.3584292 -0.84017554 -10.842603 0 993100 -10.842607 -10.842607 -0.069717053 -0.10722658 0.29543044 -0.39735502 -10.842607 0 993200 -10.842608 -10.842608 0.0044716932 -0.092552905 0.24933359 -0.1433656 -10.842608 0 993300 -10.842609 -10.842609 0.034632681 0.048309872 0.049302124 0.0062860454 -10.842609 0 993400 -10.842609 -10.842609 -0.0044089617 0.0011358765 -0.0030173327 -0.011345429 -10.842609 0 993500 -10.842609 -10.842609 0.0044209938 -0.0014692426 -0.0095084669 0.024240691 -10.842609 0 993600 -10.842609 -10.842609 0.0006073304 0.0032831262 0.0015915027 -0.0030526377 -10.842609 0 993700 -10.842609 -10.842609 3.928424e-06 0.00014930337 0.00010237544 -0.00023989354 -10.842609 0 993800 -10.842609 -10.842609 9.9435835e-06 -1.0206952e-05 -2.8451761e-05 6.8489464e-05 -10.842609 0 993900 -10.842609 -10.842609 1.8104827e-07 8.3588615e-07 4.5670365e-07 -7.4944499e-07 -10.842609 0 993974 -10.842609 -10.842609 -3.9886873e-11 1.2773262e-08 -1.4207729e-08 1.3148062e-09 -10.842609 0 Loop time of 6.33999 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8424742249 -10.8426090785 -10.8426090785 Force two-norm initial, final = 0.0473143 2.06316e-10 Force max component initial, final = 0.0400678 4.08022e-11 Final line search alpha, max atom move = 0.5 2.04011e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5389 | 5.5389 | 5.5389 | 0.0 | 87.36 Neigh | 0.043191 | 0.043191 | 0.043191 | 0.0 | 0.68 Comm | 0.16006 | 0.16006 | 0.16006 | 0.0 | 2.52 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.36 Other | | 0.5749 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 993974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993974 -10.846597 -10.846597 -5.1503388 8.1565852 -6.8881559 -16.719446 -10.846597 0 994000 -10.846747 -10.846747 0.23809198 0.1845866 0.1742774 0.35541194 -10.846747 0 994100 -10.846759 -10.846759 0.12384273 0.21558414 -0.349742 0.50568606 -10.846759 0 994200 -10.84676 -10.84676 0.018670551 0.0562803 0.012419509 -0.012688157 -10.84676 0 994300 -10.84676 -10.84676 -0.041273411 -0.01308447 -0.050046085 -0.06068968 -10.84676 0 994400 -10.84676 -10.84676 0.048312345 0.042845878 0.073939888 0.028151268 -10.84676 0 994500 -10.84676 -10.84676 9.9837043e-05 -0.00040249635 -0.00055033224 0.0012523397 -10.84676 0 994584 -10.84676 -10.84676 0.00021946159 -0.00042351995 0.00027921283 0.00080269189 -10.84676 0 Loop time of 3.68013 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 = -10.8465965473 -10.8467599053 -10.8467599053 Force two-norm initial, final = 0.0530559 2.49825e-06 Force max component initial, final = 0.0439083 2.10818e-06 Final line search alpha, max atom move = 1 2.10818e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1053 | 3.1053 | 3.1053 | 0.0 | 84.38 Neigh | 0.040986 | 0.040986 | 0.040986 | 0.0 | 1.11 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 3.81 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.04202 | 0.04202 | 0.04202 | 0.0 | 1.14 Other | | 0.3513 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 994584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994584 -10.850649 -10.850649 -5.1998755 8.82701 -8.0716239 -16.355013 -10.850649 0 994600 -10.850785 -10.850785 -2.7767503 -3.7450017 -2.7284404 -1.8568088 -10.850785 0 994700 -10.850807 -10.850807 -0.0039071414 0.014839372 0.010180461 -0.036741256 -10.850807 0 994800 -10.850807 -10.850807 -0.0080214585 -0.017135919 -0.010447013 0.0035185572 -10.850807 0 994900 -10.850807 -10.850807 -0.0065819436 -0.0089966389 -0.0060592212 -0.0046899708 -10.850807 0 995000 -10.850807 -10.850807 -0.0086371217 -0.015320669 -0.0083910669 -0.002199629 -10.850807 0 995100 -10.850807 -10.850807 0.0012001333 0.0010644901 0.00019292628 0.0023429836 -10.850807 0 995200 -10.850807 -10.850807 -2.063874e-05 -1.6329464e-05 4.7384445e-05 -9.2971202e-05 -10.850807 0 995283 -10.850807 -10.850807 2.9099556e-05 7.5270118e-05 6.4644903e-05 -5.2616354e-05 -10.850807 0 Loop time of 4.19472 on 1 procs for 699 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 = -10.8506488893 -10.8508070514 -10.8508070514 Force two-norm initial, final = 0.0541012 2.99445e-07 Force max component initial, final = 0.0429427 1.9755e-07 Final line search alpha, max atom move = 1 1.9755e-07 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.556 | 3.556 | 3.556 | 0.0 | 84.77 Neigh | 0.047229 | 0.047229 | 0.047229 | 0.0 | 1.13 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 3.03 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.03 Other | | 0.4626 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 995283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995283 -10.853967 -10.853967 -4.381278 9.1605127 -8.9257445 -13.378602 -10.853967 0 995300 -10.854061 -10.854061 0.15091995 0.21115677 0.29631693 -0.054713841 -10.854061 0 995400 -10.854075 -10.854075 -0.034164283 -0.30172894 0.27979198 -0.08055589 -10.854075 0 995500 -10.854075 -10.854075 0.12929841 0.20137964 0.094217223 0.092298379 -10.854075 0 995600 -10.854076 -10.854076 -0.024307788 -0.16110145 0.028759574 0.059418507 -10.854076 0 995700 -10.854076 -10.854076 -0.021408368 -0.027107747 -0.038984974 0.0018676161 -10.854076 0 995800 -10.854076 -10.854076 -0.0059871294 -0.0079885459 -0.012816095 0.0028432523 -10.854076 0 995900 -10.854076 -10.854076 -0.0210238 -0.025210546 -0.027245719 -0.010615135 -10.854076 0 996000 -10.854076 -10.854076 0.00032718706 0.0012444163 0.0005305505 -0.00079340565 -10.854076 0 996082 -10.854076 -10.854076 0.00036971159 0.00036207532 -3.0050364e-05 0.00077710981 -10.854076 0 Loop time of 4.76865 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 = -10.8539674088 -10.8540762078 -10.8540762078 Force two-norm initial, final = 0.0492537 2.31926e-06 Force max component initial, final = 0.0351208 2.04016e-06 Final line search alpha, max atom move = 1 2.04016e-06 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9506 | 3.9506 | 3.9506 | 0.0 | 82.85 Neigh | 0.045061 | 0.045061 | 0.045061 | 0.0 | 0.94 Comm | 0.18771 | 0.18771 | 0.18771 | 0.0 | 3.94 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.03 Other | | 0.5834 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 996082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996082 -10.855737 -10.855737 -2.4135269 9.2330961 -9.3467096 -7.1269673 -10.855737 0 996100 -10.855771 -10.855771 -0.060230953 0.02457537 -0.04031084 -0.16495739 -10.855771 0 996200 -10.855774 -10.855774 -0.096115584 0.083274684 -0.11798353 -0.25363791 -10.855774 0 996300 -10.855775 -10.855775 -0.067751802 -0.19423206 -0.024747954 0.015724611 -10.855775 0 996400 -10.855775 -10.855775 0.08265587 0.15305467 0.11687276 -0.021959815 -10.855775 0 996500 -10.855775 -10.855775 0.0045044603 0.0095702708 -0.001229863 0.005172973 -10.855775 0 996600 -10.855775 -10.855775 0.002374497 0.0017843103 0.00140358 0.0039356009 -10.855775 0 996700 -10.855775 -10.855775 0.0048911204 0.0055166345 0.0074460768 0.0017106499 -10.855775 0 996800 -10.855775 -10.855775 -0.0058708593 -0.022074819 3.3560317e-05 0.0044286806 -10.855775 0 996900 -10.855775 -10.855775 -0.00032836755 -0.00035346037 -0.00015793573 -0.00047370655 -10.855775 0 996964 -10.855775 -10.855775 0.00039576413 0.00024832999 0.00043426326 0.00050469915 -10.855775 0 Loop time of 5.24969 on 1 procs for 882 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 = -10.8557371094 -10.8557748129 -10.8557748129 Force two-norm initial, final = 0.0394889 1.87174e-06 Force max component initial, final = 0.0245326 1.32474e-06 Final line search alpha, max atom move = 1 1.32474e-06 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3889 | 4.3889 | 4.3889 | 0.0 | 83.60 Neigh | 0.019472 | 0.019472 | 0.019472 | 0.0 | 0.37 Comm | 0.19418 | 0.19418 | 0.19418 | 0.0 | 3.70 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.022178 | 0.022178 | 0.022178 | 0.0 | 0.42 Other | | 0.6247 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 996964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996964 -10.855178 -10.855178 0.66598839 8.7767891 -9.0879255 2.3091016 -10.855178 0 997000 -10.85519 -10.85519 -0.083085827 -0.2292262 -0.032131542 0.012100264 -10.85519 0 997100 -10.855191 -10.855191 0.0012269448 -0.013463243 -6.5062282e-05 0.01720914 -10.855191 0 997200 -10.855191 -10.855191 9.0646948e-05 0.0013824263 -0.00094135528 -0.00016913017 -10.855191 0 997300 -10.855191 -10.855191 -0.0003789093 -0.00090313368 0.00022265271 -0.00045624692 -10.855191 0 997319 -10.855191 -10.855191 -1.8292535e-07 -7.0450991e-07 2.1030462e-08 1.3470341e-07 -10.855191 0 Loop time of 2.13682 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8551779305 -10.8551909823 -10.8551909823 Force two-norm initial, final = 0.0337872 1.31115e-07 Force max component initial, final = 0.0238513 3.50981e-08 Final line search alpha, max atom move = 0.5 1.7549e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 86.64 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Comm | 0.033 | 0.033 | 0.033 | 0.0 | 1.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.2506 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 997319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997319 -10.851837 -10.851837 4.4285337 7.5383602 -8.0603276 13.807569 -10.851837 0 997400 -10.851948 -10.851948 0.092757884 0.20586455 -0.055214675 0.12762378 -10.851948 0 997500 -10.851948 -10.851948 0.0083403265 -0.025698302 -0.068157603 0.11887688 -10.851948 0 997600 -10.851948 -10.851948 -0.029404585 -0.11743149 -0.073148446 0.10236618 -10.851948 0 997700 -10.851948 -10.851948 -0.051152338 -0.019994993 -0.06870139 -0.064760631 -10.851948 0 997800 -10.851948 -10.851948 1.5834228e-06 0.0010953511 -0.0010701461 -2.0454689e-05 -10.851948 0 997900 -10.851948 -10.851948 8.3378678e-06 -1.7103644e-06 1.7447418e-05 9.2765502e-06 -10.851948 0 997901 -10.851948 -10.851948 -6.8697567e-07 2.7051315e-06 -4.8774772e-06 1.1141871e-07 -10.851948 0 Loop time of 3.46926 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 = -10.8518373396 -10.8519481115 -10.8519481115 Force two-norm initial, final = 0.0471874 2.87061e-08 Force max component initial, final = 0.0362388 1.28056e-08 Final line search alpha, max atom move = 1 1.28056e-08 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.794 | 2.794 | 2.794 | 0.0 | 80.53 Neigh | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.56 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 4.36 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.62 Other | | 0.4828 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 997901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997901 -10.845852 -10.845852 8.184162 5.5726307 -6.4897887 25.469644 -10.845852 0 998000 -10.84619 -10.84619 -0.38067078 0.01154342 -0.73059017 -0.42296558 -10.84619 0 998100 -10.846191 -10.846191 -0.034338107 -0.060274268 0.034347005 -0.077087059 -10.846191 0 998200 -10.846192 -10.846192 -0.013107701 -0.047631731 0.0078230005 0.00048562553 -10.846192 0 998300 -10.846192 -10.846192 0.00064928995 -0.00054836254 0.002840239 -0.00034400661 -10.846192 0 998400 -10.846192 -10.846192 0.0014155307 -0.0019355951 -0.00015458024 0.0063367675 -10.846192 0 998500 -10.846192 -10.846192 0.0014947836 0.0018281408 0.001274828 0.0013813819 -10.846192 0 998600 -10.846192 -10.846192 -1.0134362e-05 -4.812988e-05 -8.390716e-05 0.00010163395 -10.846192 0 998605 -10.846192 -10.846192 3.4851141e-05 -4.368735e-06 1.4967392e-06 0.00010742542 -10.846192 0 Loop time of 4.23932 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8458518787 -10.846191899 -10.846191899 Force two-norm initial, final = 0.0722155 4.00893e-07 Force max component initial, final = 0.0668567 2.81955e-07 Final line search alpha, max atom move = 0.5 1.40978e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7374 | 3.7374 | 3.7374 | 0.0 | 88.16 Neigh | 0.026764 | 0.026764 | 0.026764 | 0.0 | 0.63 Comm | 0.13556 | 0.13556 | 0.13556 | 0.0 | 3.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.338 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 998605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998605 -10.837921 -10.837921 11.222746 3.2115138 -4.7241443 35.180869 -10.837921 0 998700 -10.83853 -10.83853 1.079762 1.3837748 0.2401275 1.6153837 -10.83853 0 998800 -10.838535 -10.838535 0.3278004 0.16967651 0.70062813 0.11309656 -10.838535 0 998900 -10.838536 -10.838536 0.0039998268 0.040867151 0.16321879 -0.19208646 -10.838536 0 999000 -10.838536 -10.838536 0.11015309 0.04770586 0.161156 0.1215974 -10.838536 0 999100 -10.838536 -10.838536 0.056570546 0.090184542 0.06050919 0.019017907 -10.838536 0 999200 -10.838536 -10.838536 0.0011313773 0.0051478951 0.0018717651 -0.0036255284 -10.838536 0 999300 -10.838536 -10.838536 -0.00061846405 -0.0012111039 0.0016209648 -0.002265253 -10.838536 0 999400 -10.838536 -10.838536 5.0703491e-05 6.3926878e-05 -8.9770804e-06 9.7160676e-05 -10.838536 0 999455 -10.838536 -10.838536 -9.2792905e-06 4.5243926e-05 -4.6324707e-05 -2.675709e-05 -10.838536 0 Loop time of 5.12225 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 = -10.8379208346 -10.8385361887 -10.8385361887 Force two-norm initial, final = 0.095947 1.84508e-07 Force max component initial, final = 0.0923738 1.21688e-07 Final line search alpha, max atom move = 1 1.21688e-07 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.106 | 4.106 | 4.106 | 0.0 | 80.16 Neigh | 0.067627 | 0.067627 | 0.067627 | 0.0 | 1.32 Comm | 0.25122 | 0.25122 | 0.25122 | 0.0 | 4.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.43 Other | | 0.6751 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 999455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999455 -10.828982 -10.828982 13.171068 0.95132252 -3.0874303 41.649312 -10.828982 0 999500 -10.829782 -10.829782 -0.21800031 -0.34457311 -0.012031791 -0.29739604 -10.829782 0 999600 -10.829811 -10.829811 0.018436406 -0.063327579 -0.13884454 0.25748133 -10.829811 0 999700 -10.829812 -10.829812 -0.011777295 -0.082982165 0.16327334 -0.11562306 -10.829812 0 999800 -10.829812 -10.829812 0.0023828018 0.017747182 -0.034245835 0.023647058 -10.829812 0 999900 -10.829812 -10.829812 0.0065169062 -0.0056072816 0.010235391 0.014922609 -10.829812 0 1000000 -10.829812 -10.829812 -0.00024590234 0.0064379528 0.0015659534 -0.0087416132 -10.829812 0 1000100 -10.829812 -10.829812 -0.0010206671 -0.0010764667 -0.004505111 0.0025195765 -10.829812 0 1000200 -10.829812 -10.829812 0.00050739241 0.000538259 0.00057675809 0.00040716014 -10.829812 0 1000268 -10.829812 -10.829812 -1.5031871e-05 0.00016097786 0.00026384106 -0.00046991453 -10.829812 0 Loop time of 4.90774 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 = -10.8289822568 -10.8298117666 -10.8298117666 Force two-norm initial, final = 0.112471 1.48211e-06 Force max component initial, final = 0.1094 1.23418e-06 Final line search alpha, max atom move = 1 1.23418e-06 Iterations, force evaluations = 813 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1061 | 4.1061 | 4.1061 | 0.0 | 83.67 Neigh | 0.090393 | 0.090393 | 0.090393 | 0.0 | 1.84 Comm | 0.20931 | 0.20931 | 0.20931 | 0.0 | 4.26 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.03 Other | | 0.5 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1000268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000268 -10.819893 -10.819893 14.068607 -0.77591732 -1.8099179 44.791658 -10.819893 0 1000300 -10.820762 -10.820762 -0.63977149 -1.1799316 -5.3132824 4.5738995 -10.820762 0 1000400 -10.820814 -10.820814 0.94578559 1.0741778 1.3889411 0.37423791 -10.820814 0 1000500 -10.820818 -10.820818 -0.2458116 -0.012941542 -0.39210214 -0.33239111 -10.820818 0 1000600 -10.82082 -10.82082 -0.29781076 -0.23007295 -0.43970406 -0.22365527 -10.82082 0 1000700 -10.820822 -10.820822 -0.038887594 -0.019876063 -0.023108014 -0.073678704 -10.820822 0 1000800 -10.820822 -10.820822 -0.006524501 -0.0011596623 -0.0020802545 -0.016333586 -10.820822 0 1000900 -10.820822 -10.820822 -0.00091320596 0.00596206 0.00888524 -0.017586918 -10.820822 0 1001000 -10.820822 -10.820822 0.00030211446 0.00099424853 -0.00042123816 0.00033333302 -10.820822 0 1001015 -10.820822 -10.820822 -0.00087266225 -0.0016758959 6.5049956e-05 -0.0010071408 -10.820822 0 Loop time of 4.56578 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 = -10.8198931965 -10.820822481 -10.820822481 Force two-norm initial, final = 0.120653 5.22112e-06 Force max component initial, final = 0.11771 4.40713e-06 Final line search alpha, max atom move = 1 4.40713e-06 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8097 | 3.8097 | 3.8097 | 0.0 | 83.44 Neigh | 0.058872 | 0.058872 | 0.058872 | 0.0 | 1.29 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 4.89 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.03 Other | | 0.472 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1001015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001015 -10.811289 -10.811289 13.994818 -1.9261057 -0.98651352 44.897074 -10.811289 0 1001100 -10.812193 -10.812193 0.19100115 0.18209703 0.18592856 0.20497787 -10.812193 0 1001200 -10.812201 -10.812201 0.0011244025 0.050106802 0.032266646 -0.079000241 -10.812201 0 1001300 -10.812201 -10.812201 0.032389954 0.07083936 0.1167595 -0.090428999 -10.812201 0 1001400 -10.812201 -10.812201 -0.027036601 -0.01121594 -0.043042221 -0.026851641 -10.812201 0 1001500 -10.812201 -10.812201 -0.0068683489 -0.0063813517 0.015434561 -0.029658256 -10.812201 0 1001586 -10.812201 -10.812201 4.1121791e-05 4.5442832e-05 4.2064046e-05 3.5858497e-05 -10.812201 0 Loop time of 3.55487 on 1 procs for 571 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 = -10.8112888753 -10.8122009342 -10.8122009342 Force two-norm initial, final = 0.120884 1.89911e-07 Force max component initial, final = 0.11805 1.19568e-07 Final line search alpha, max atom move = 1 1.19568e-07 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9108 | 2.9108 | 2.9108 | 0.0 | 81.88 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 3.69 Comm | 0.19739 | 0.19739 | 0.19739 | 0.0 | 5.55 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.03 Other | | 0.3143 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1001586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001586 -10.803542 -10.803542 13.170406 -2.5509529 -0.48003873 42.54221 -10.803542 0 1001600 -10.804189 -10.804189 -2.032796 -5.2407986 6.4262233 -7.2838129 -10.804189 0 1001700 -10.80435 -10.80435 -0.012841004 -0.012911888 -0.00031794403 -0.02529318 -10.80435 0 1001800 -10.804351 -10.804351 -0.002459415 0.006055664 0.01224422 -0.025678129 -10.804351 0 1001900 -10.804351 -10.804351 0.03726167 0.050031942 0.019655978 0.042097089 -10.804351 0 1002000 -10.804351 -10.804351 -0.010450447 -0.0050505676 -0.020685147 -0.005615626 -10.804351 0 1002058 -10.804351 -10.804351 -0.00033193374 -0.00037207024 -0.00028150304 -0.00034222795 -10.804351 0 Loop time of 2.9229 on 1 procs for 472 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 = -10.8035420958 -10.8043506641 -10.8043506641 Force two-norm initial, final = 0.114563 2.52144e-06 Force max component initial, final = 0.111922 9.79509e-07 Final line search alpha, max atom move = 1 9.79509e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5516 | 2.5516 | 2.5516 | 0.0 | 87.30 Neigh | 0.057039 | 0.057039 | 0.057039 | 0.0 | 1.95 Comm | 0.091316 | 0.091316 | 0.091316 | 0.0 | 3.12 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2218 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1002058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002058 -10.805827 -10.805827 -2.2854006 -0.37299134 0.96743757 -7.450648 -10.805827 0 1002100 -10.805854 -10.805854 -0.22512028 -0.1355053 -0.40764017 -0.13221539 -10.805854 0 1002200 -10.805856 -10.805856 -0.0057948508 -0.054749843 0.0514046 -0.014039309 -10.805856 0 1002300 -10.805856 -10.805856 -0.0035136786 0.012997332 -0.034296872 0.010758504 -10.805856 0 1002400 -10.805856 -10.805856 -0.011896756 -0.0086133973 -0.0022645125 -0.024812359 -10.805856 0 1002500 -10.805856 -10.805856 0.0033105913 0.005318935 0.0026981199 0.001914719 -10.805856 0 1002548 -10.805856 -10.805856 -0.00024905216 -6.4190291e-05 -0.00026413219 -0.00041883399 -10.805856 0 Loop time of 2.9473 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 = -10.8058270684 -10.8058559729 -10.8058559729 Force two-norm initial, final = 0.0202266 1.44368e-06 Force max component initial, final = 0.0196125 1.10251e-06 Final line search alpha, max atom move = 1 1.10251e-06 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5225 | 2.5225 | 2.5225 | 0.0 | 85.59 Neigh | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.07 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 4.61 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.03 Other | | 0.2856 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1002548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002548 -10.798334 -10.798334 11.659164 -3.0519005 0.12101515 37.908378 -10.798334 0 1002600 -10.798941 -10.798941 -2.1196898 -3.0079076 -0.66264408 -2.6885177 -10.798941 0 1002700 -10.798969 -10.798969 -0.80600543 -0.093244714 -0.27913415 -2.0456374 -10.798969 0 1002800 -10.798977 -10.798977 -0.16203213 -0.54261843 -0.02993177 0.086453826 -10.798977 0 1002900 -10.798979 -10.798979 0.12185901 0.046602914 0.26318027 0.055793846 -10.798979 0 1003000 -10.79898 -10.79898 -0.0075628197 -0.01722123 -0.00084534965 -0.0046218792 -10.79898 0 1003100 -10.79898 -10.79898 0.00054253226 0.0012643029 0.00020894634 0.00015434751 -10.79898 0 1003200 -10.79898 -10.79898 -0.00011861974 -5.3793774e-05 -0.00023516392 -6.6901533e-05 -10.79898 0 1003254 -10.79898 -10.79898 1.3591304e-07 -2.7740194e-06 -2.3401383e-06 5.5218968e-06 -10.79898 0 Loop time of 4.37622 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7983343212 -10.7989799703 -10.7989799703 Force two-norm initial, final = 0.102209 5.36158e-08 Force max component initial, final = 0.099776 1.45335e-08 Final line search alpha, max atom move = 0.5 7.26675e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3812 | 3.3812 | 3.3812 | 0.0 | 77.26 Neigh | 0.13571 | 0.13571 | 0.13571 | 0.0 | 3.10 Comm | 0.21835 | 0.21835 | 0.21835 | 0.0 | 4.99 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.03 Other | | 0.6394 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1003254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003254 -10.792639 -10.792639 9.869393 -3.3681829 0.23633693 32.740025 -10.792639 0 1003300 -10.793094 -10.793094 0.46677525 0.015287331 2.3593143 -0.97427592 -10.793094 0 1003400 -10.793115 -10.793115 0.80176251 1.1208627 0.4811054 0.80331942 -10.793115 0 1003500 -10.793123 -10.793123 -0.60777386 -0.99908022 -0.42136538 -0.402876 -10.793123 0 1003600 -10.793125 -10.793125 -0.066248252 -0.15462829 0.28138736 -0.32550383 -10.793125 0 1003700 -10.793126 -10.793126 -0.048177624 -0.08601201 -0.024729295 -0.033791566 -10.793126 0 1003800 -10.793126 -10.793126 -0.0052665805 -0.006767336 -0.0037569595 -0.0052754459 -10.793126 0 1003900 -10.793126 -10.793126 -0.00033160269 0.00024737532 -0.00055033274 -0.00069185064 -10.793126 0 1003980 -10.793126 -10.793126 2.0741899e-06 6.8772209e-06 1.3519622e-08 -6.6817096e-07 -10.793126 0 Loop time of 4.3885 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7926394829 -10.7931260822 -10.7931260822 Force two-norm initial, final = 0.0884588 2.22686e-07 Force max component initial, final = 0.0862174 5.27406e-08 Final line search alpha, max atom move = 0.5 2.63703e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7483 | 3.7483 | 3.7483 | 0.0 | 85.41 Neigh | 0.093597 | 0.093597 | 0.093597 | 0.0 | 2.13 Comm | 0.083699 | 0.083699 | 0.083699 | 0.0 | 1.91 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.04222 | 0.04222 | 0.04222 | 0.0 | 0.96 Other | | 0.4205 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1003980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003980 -10.787959 -10.787959 7.9693974 -3.3489248 0.20053161 27.056585 -10.787959 0 1004000 -10.788237 -10.788237 0.19132356 -0.37845226 1.4212374 -0.46881446 -10.788237 0 1004100 -10.788298 -10.788298 -0.031152804 0.011843131 -0.040555167 -0.064746377 -10.788298 0 1004200 -10.788298 -10.788298 -0.057352458 -0.12466475 -0.068703034 0.021310413 -10.788298 0 1004300 -10.788298 -10.788298 -0.0060399963 0.0026920384 -0.0050432819 -0.015768745 -10.788298 0 1004400 -10.788298 -10.788298 0.00081490252 0.0012612349 0.00099820098 0.00018527168 -10.788298 0 1004500 -10.788298 -10.788298 5.9514692e-05 0.00046956268 0.00025953936 -0.00055055796 -10.788298 0 1004600 -10.788298 -10.788298 -0.00050431318 -0.000335692 -0.0004312042 -0.00074604333 -10.788298 0 1004686 -10.788298 -10.788298 -3.3853501e-08 8.7395672e-07 -8.279573e-07 -1.4755992e-07 -10.788298 0 Loop time of 4.29088 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7879593579 -10.788298303 -10.788298303 Force two-norm initial, final = 0.0732939 1.68769e-07 Force max component initial, final = 0.0712833 3.54858e-08 Final line search alpha, max atom move = 0.5 1.77429e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.748 | 3.748 | 3.748 | 0.0 | 87.35 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 0.63 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 2.89 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.03 Other | | 0.3904 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1004686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004686 -10.784238 -10.784238 6.267861 -2.8104722 0.16192614 21.452129 -10.784238 0 1004700 -10.784414 -10.784414 0.82393804 0.13459342 -3.74531 6.0825308 -10.784414 0 1004800 -10.784456 -10.784456 -0.11076477 -0.21814236 -0.18129119 0.067139243 -10.784456 0 1004900 -10.784457 -10.784457 -0.10929599 -0.11490142 -0.15245572 -0.060530844 -10.784457 0 1005000 -10.784457 -10.784457 -0.052018711 -0.075057466 -0.048985112 -0.032013556 -10.784457 0 1005100 -10.784457 -10.784457 0.0021066184 -0.0054163693 0.01099775 0.00073847515 -10.784457 0 1005200 -10.784457 -10.784457 -0.00020379607 -0.005090007 0.0069198573 -0.0024412385 -10.784457 0 1005300 -10.784457 -10.784457 -1.4791661e-07 -2.3783443e-06 3.1538966e-06 -1.2193021e-06 -10.784457 0 1005392 -10.784457 -10.784457 1.4319604e-09 -2.0655359e-08 2.1695481e-10 2.4734286e-08 -10.784457 0 Loop time of 4.27415 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7842377578 -10.784456582 -10.784456582 Force two-norm initial, final = 0.0581905 4.42662e-09 Force max component initial, final = 0.0565395 1.05474e-09 Final line search alpha, max atom move = 0.5 5.27371e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6295 | 3.6295 | 3.6295 | 0.0 | 84.92 Neigh | 0.084148 | 0.084148 | 0.084148 | 0.0 | 1.97 Comm | 0.087261 | 0.087261 | 0.087261 | 0.0 | 2.04 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.51 Other | | 0.4511 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1005392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005392 -10.781432 -10.781432 4.7422137 -2.0129397 0.12067017 16.118911 -10.781432 0 1005400 -10.781517 -10.781517 -5.6649484 -8.5931867 -3.770924 -4.6307344 -10.781517 0 1005500 -10.781559 -10.781559 -0.078877009 -0.14775131 -0.016559779 -0.072319943 -10.781559 0 1005600 -10.781559 -10.781559 0.10702527 0.08402747 0.16412172 0.072926614 -10.781559 0 1005700 -10.781559 -10.781559 -0.029996185 -0.0088312627 -0.050201743 -0.030955548 -10.781559 0 1005800 -10.781559 -10.781559 -0.0070020202 0.017563502 -0.0025484087 -0.036021154 -10.781559 0 1005900 -10.781559 -10.781559 -2.3101802e-05 2.1062553e-06 0.0001011661 -0.00017257776 -10.781559 0 1006000 -10.781559 -10.781559 -3.6911345e-05 -2.4685305e-05 -3.1617063e-05 -5.4431666e-05 -10.781559 0 1006083 -10.781559 -10.781559 2.8677335e-06 6.8489267e-06 8.7303093e-06 -6.9760354e-06 -10.781559 0 Loop time of 4.1326 on 1 procs for 691 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 = -10.781431585 -10.7815589967 -10.7815589967 Force two-norm initial, final = 0.0437125 3.49248e-08 Force max component initial, final = 0.0424965 2.30219e-08 Final line search alpha, max atom move = 1 2.30219e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.597 | 3.597 | 3.597 | 0.0 | 87.04 Neigh | 0.023532 | 0.023532 | 0.023532 | 0.0 | 0.57 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 3.95 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.03 Other | | 0.3473 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 1006083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006083 -10.779502 -10.779502 3.2873675 -1.1727494 0.094722707 10.940129 -10.779502 0 1006100 -10.779557 -10.779557 -1.1450136 -2.5756384 -0.88614403 0.026741554 -10.779557 0 1006200 -10.779563 -10.779563 0.021863129 0.017313169 0.00059323488 0.047682983 -10.779563 0 1006300 -10.779563 -10.779563 -0.076850125 -0.069705616 -0.071865373 -0.088979387 -10.779563 0 1006400 -10.779563 -10.779563 0.019196311 0.020268674 0.038543165 -0.0012229061 -10.779563 0 1006500 -10.779563 -10.779563 -0.0088650191 -0.055034544 0.01655155 0.011887937 -10.779563 0 1006600 -10.779563 -10.779563 -9.4898099e-06 6.9725818e-05 -0.00021129113 0.00011309588 -10.779563 0 1006700 -10.779563 -10.779563 1.5048431e-05 -5.4793661e-05 4.0590465e-05 5.9348488e-05 -10.779563 0 1006734 -10.779563 -10.779563 1.002916e-05 1.2043963e-05 7.8457194e-06 1.0197798e-05 -10.779563 0 Loop time of 3.90263 on 1 procs for 651 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 = -10.7795021041 -10.7795634203 -10.7795634203 Force two-norm initial, final = 0.0296361 5.07546e-08 Force max component initial, final = 0.02885 3.17667e-08 Final line search alpha, max atom move = 1 3.17667e-08 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.245 | 3.245 | 3.245 | 0.0 | 83.15 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.63 Comm | 0.22314 | 0.22314 | 0.22314 | 0.0 | 5.72 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.55 Other | | 0.3879 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 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 : 1006734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006734 -10.778422 -10.778422 1.958381 -0.30141522 0.15065945 6.0258987 -10.778422 0 1006800 -10.778442 -10.778442 -0.085538968 -0.081155625 -0.1798698 0.0044085171 -10.778442 0 1006900 -10.778442 -10.778442 0.0012917107 0.013297342 -0.009197531 -0.00022467872 -10.778442 0 1007000 -10.778442 -10.778442 -7.3078411e-05 0.009464282 -0.0010872319 -0.0085962853 -10.778442 0 1007100 -10.778442 -10.778442 0.00027674125 0.00011556777 -9.5891153e-05 0.00081054713 -10.778442 0 1007200 -10.778442 -10.778442 -0.00024786235 -0.00040351698 -0.0002216153 -0.00011845476 -10.778442 0 1007300 -10.778442 -10.778442 5.5621523e-07 1.9145821e-06 1.848981e-06 -2.0949174e-06 -10.778442 0 1007400 -10.778442 -10.778442 2.4734357e-09 2.3014793e-09 -6.5327769e-11 5.1841555e-09 -10.778442 0 1007495 -10.778442 -10.778442 -2.485789e-10 -1.1143528e-09 4.0528529e-10 -3.6669176e-11 -10.778442 0 Loop time of 4.55341 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7784221012 -10.7784422826 -10.7784422826 Force two-norm initial, final = 0.0162886 3.22519e-12 Force max component initial, final = 0.0158935 2.93944e-12 Final line search alpha, max atom move = 1 2.93944e-12 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9619 | 3.9619 | 3.9619 | 0.0 | 87.01 Neigh | 0.023649 | 0.023649 | 0.023649 | 0.0 | 0.52 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 3.73 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.03 Other | | 0.3962 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1007495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007495 -10.778188 -10.778188 0.37366571 -0.11624455 0.10878614 1.1284555 -10.778188 0 1007500 -10.778189 -10.778189 -0.096525392 0.096582701 -0.027134336 -0.35902454 -10.778189 0 1007600 -10.77819 -10.77819 0.0038194439 -0.038611492 0.021988272 0.028081551 -10.77819 0 1007700 -10.77819 -10.77819 0.003416939 -0.001262609 0.00036451747 0.011148908 -10.77819 0 1007800 -10.77819 -10.77819 -0.0021922791 -0.00019308243 -0.004193538 -0.0021902168 -10.77819 0 1007900 -10.77819 -10.77819 0.00024222953 0.00060964748 0.00013143047 -1.4389363e-05 -10.77819 0 1008000 -10.77819 -10.77819 1.3129527e-05 5.8757361e-05 -1.0905257e-05 -8.4635215e-06 -10.77819 0 1008015 -10.77819 -10.77819 -4.1192743e-06 -7.3489797e-06 -1.3886252e-06 -3.6202179e-06 -10.77819 0 Loop time of 3.11602 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 = -10.7781878495 -10.7781896892 -10.7781896892 Force two-norm initial, final = 0.00318808 2.34567e-08 Force max component initial, final = 0.00297664 1.93856e-08 Final line search alpha, max atom move = 1 1.93856e-08 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7099 | 2.7099 | 2.7099 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 6.09 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.2152 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008015 -10.7788 -10.7788 -1.3474653 -0.34507929 0.011400103 -3.7087167 -10.7788 0 1008100 -10.778808 -10.778808 0.045419954 0.042965069 0.045843181 0.047451611 -10.778808 0 1008200 -10.778808 -10.778808 0.011374427 -0.044546392 0.035840474 0.042829198 -10.778808 0 1008300 -10.778808 -10.778808 0.0049548406 0.019165748 0.0036686993 -0.007969926 -10.778808 0 1008400 -10.778808 -10.778808 -0.0052534252 -0.0010843615 -0.0096718964 -0.0050040176 -10.778808 0 1008500 -10.778808 -10.778808 0.0095954481 0.0076118125 0.011367036 0.0098074953 -10.778808 0 1008600 -10.778808 -10.778808 -0.0022726294 -0.0059168527 0.0016216877 -0.0025227233 -10.778808 0 1008644 -10.778808 -10.778808 -0.00023993091 0.00043336642 -0.00098214145 -0.00017101769 -10.778808 0 Loop time of 3.75237 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 = -10.7788003769 -10.778807791 -10.778807791 Force two-norm initial, final = 0.0100237 3.01282e-06 Force max component initial, final = 0.00978307 2.59058e-06 Final line search alpha, max atom move = 1 2.59058e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.264 | 3.264 | 3.264 | 0.0 | 86.99 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.03 Comm | 0.059055 | 0.059055 | 0.059055 | 0.0 | 1.57 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.58 Other | | 0.4063 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008644 -10.780252 -10.780252 -2.6532225 0.2044972 0.001167692 -8.1653323 -10.780252 0 1008700 -10.780286 -10.780286 -0.13273948 -0.060381727 -0.2491519 -0.088684816 -10.780286 0 1008800 -10.780287 -10.780287 0.010418613 -0.13776787 0.060784452 0.10823926 -10.780287 0 1008900 -10.780287 -10.780287 0.071405289 0.079014757 0.06341464 0.071786471 -10.780287 0 1009000 -10.780287 -10.780287 -0.00049988424 0.013731538 -0.015396094 0.00016490342 -10.780287 0 1009100 -10.780287 -10.780287 0.003589645 0.00033643804 0.0049454843 0.0054870125 -10.780287 0 1009200 -10.780287 -10.780287 5.6704005e-05 0.00012295234 0.00021190771 -0.00016474804 -10.780287 0 1009300 -10.780287 -10.780287 -0.00010384967 2.9097376e-05 -0.00028536867 -5.5277719e-05 -10.780287 0 1009400 -10.780287 -10.780287 6.8792144e-06 4.9151209e-06 5.6122645e-06 1.0110258e-05 -10.780287 0 1009500 -10.780287 -10.780287 1.1374145e-06 1.0712175e-06 1.463668e-06 8.7735812e-07 -10.780287 0 1009533 -10.780287 -10.780287 -3.602099e-08 -7.6640271e-08 4.3887648e-08 -7.5310349e-08 -10.780287 0 Loop time of 5.32971 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 = -10.7802520605 -10.7802867999 -10.7802867999 Force two-norm initial, final = 0.021977 3.79983e-10 Force max component initial, final = 0.0215375 2.02126e-10 Final line search alpha, max atom move = 1 2.02126e-10 Iterations, force evaluations = 889 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6762 | 4.6762 | 4.6762 | 0.0 | 87.74 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.42 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 3.43 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.03 Other | | 0.4464 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 1009533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009533 -10.782554 -10.782554 -3.7001597 1.2117743 0.042654074 -12.354907 -10.782554 0 1009600 -10.782634 -10.782634 -0.15533656 -0.24959652 -0.29800274 0.081589591 -10.782634 0 1009700 -10.782635 -10.782635 -0.038329876 0.037666394 -0.087686302 -0.06496972 -10.782635 0 1009800 -10.782635 -10.782635 -0.00010045534 -0.00013660402 -5.5679355e-05 -0.00010908264 -10.782635 0 1009888 -10.782635 -10.782635 -4.2186273e-08 -1.3469728e-07 1.6235257e-08 -8.0967917e-09 -10.782635 0 Loop time of 2.14555 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7825540896 -10.7826353542 -10.7826353542 Force two-norm initial, final = 0.0334094 2.3853e-08 Force max component initial, final = 0.0325838 4.88815e-09 Final line search alpha, max atom move = 0.5 2.44407e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 86.75 Neigh | 0.024731 | 0.024731 | 0.024731 | 0.0 | 1.15 Comm | 0.06987 | 0.06987 | 0.06987 | 0.0 | 3.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.1888 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 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 : 1009888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009888 -10.785736 -10.785736 -4.8028246 2.0882558 -0.0034012017 -16.493328 -10.785736 0 1009900 -10.785853 -10.785853 -1.3040333 0.77644853 -0.84997355 -3.8385748 -10.785853 0 1010000 -10.785883 -10.785883 0.058104186 -0.10442055 0.053587916 0.22514519 -10.785883 0 1010100 -10.785884 -10.785884 0.019943059 0.029762678 0.035472703 -0.0054062034 -10.785884 0 1010200 -10.785884 -10.785884 0.0095293304 0.01464103 0.015407962 -0.0014610005 -10.785884 0 1010263 -10.785884 -10.785884 -1.8919964e-06 -1.9329113e-05 -4.4019301e-05 5.7672425e-05 -10.785884 0 Loop time of 2.26523 on 1 procs for 375 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 = -10.7857359736 -10.7858841351 -10.7858841351 Force two-norm initial, final = 0.044746 5.63049e-07 Force max component initial, final = 0.0434894 1.5207e-07 Final line search alpha, max atom move = 0.5 7.60349e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8337 | 1.8337 | 1.8337 | 0.0 | 80.95 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 1.14 Comm | 0.14827 | 0.14827 | 0.14827 | 0.0 | 6.55 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.93 Other | | 0.2363 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010263 -10.789836 -10.789836 -5.928075 2.8677167 -0.025561207 -20.626381 -10.789836 0 1010300 -10.790057 -10.790057 0.49279551 1.1304293 0.27828593 0.069671311 -10.790057 0 1010400 -10.790066 -10.790066 -0.41638281 -0.7595875 -0.29783685 -0.19172409 -10.790066 0 1010500 -10.790069 -10.790069 -0.19947006 -0.021107905 -0.41152774 -0.16577453 -10.790069 0 1010600 -10.790071 -10.790071 0.097270587 0.14127709 -0.079161149 0.22969582 -10.790071 0 1010700 -10.790073 -10.790073 -0.021547675 -0.019556216 -0.019734083 -0.025352726 -10.790073 0 1010800 -10.790073 -10.790073 -0.0036375024 -0.00683389 -0.0068521809 0.0027735638 -10.790073 0 1010900 -10.790073 -10.790073 0.00011247478 -0.0014052466 -0.0013840378 0.0031267087 -10.790073 0 1010967 -10.790073 -10.790073 0.00017930633 0.00013195956 0.00013460714 0.00027135229 -10.790073 0 Loop time of 4.23736 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7898363689 -10.7900725707 -10.7900725707 Force two-norm initial, final = 0.0560453 1.06336e-06 Force max component initial, final = 0.0543731 7.15314e-07 Final line search alpha, max atom move = 0.5 3.57657e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5387 | 3.5387 | 3.5387 | 0.0 | 83.51 Neigh | 0.046082 | 0.046082 | 0.046082 | 0.0 | 1.09 Comm | 0.086335 | 0.086335 | 0.086335 | 0.0 | 2.04 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.49 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.03 Other | | 0.5443 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 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 : 1010967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010967 -10.794891 -10.794891 -7.3340317 3.1732516 -0.1290562 -25.046291 -10.794891 0 1011000 -10.79522 -10.79522 0.26596635 -0.98898956 0.38618679 1.4007018 -10.79522 0 1011100 -10.795231 -10.795231 -0.16396039 -0.16439994 -0.67691864 0.34943741 -10.795231 0 1011200 -10.795235 -10.795235 0.16140286 0.043739635 0.51700346 -0.07653451 -10.795235 0 1011300 -10.795238 -10.795238 0.070392945 0.26783524 -0.4138113 0.35715489 -10.795238 0 1011400 -10.795242 -10.795242 0.072570815 0.073332468 0.052055959 0.092324017 -10.795242 0 1011500 -10.795242 -10.795242 -0.00084556039 -0.00076614433 -0.0007865476 -0.00098398924 -10.795242 0 1011600 -10.795242 -10.795242 0.00040682144 0.00038651205 0.00046160604 0.00037234622 -10.795242 0 1011622 -10.795242 -10.795242 2.7376082e-05 2.8598029e-05 2.9545758e-05 2.3984458e-05 -10.795242 0 Loop time of 3.98796 on 1 procs for 655 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 = -10.7948908177 -10.7952420138 -10.7952420138 Force two-norm initial, final = 0.0679197 1.32332e-07 Force max component initial, final = 0.0660027 7.78329e-08 Final line search alpha, max atom move = 1 7.78329e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4068 | 3.4068 | 3.4068 | 0.0 | 85.43 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 0.70 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 2.64 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.03 Other | | 0.4464 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1011622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011622 -10.800937 -10.800937 -8.9194774 2.8782375 -0.1899511 -29.446719 -10.800937 0 1011700 -10.801413 -10.801413 0.043350732 -0.40967335 0.45814145 0.081584097 -10.801413 0 1011800 -10.801423 -10.801423 0.17105775 0.2177694 0.10411111 0.19129272 -10.801423 0 1011900 -10.801423 -10.801423 0.009733806 0.016976393 0.010859851 0.0013651741 -10.801423 0 1012000 -10.801423 -10.801423 -0.0012069506 -0.0020804884 -0.00042730469 -0.0011130586 -10.801423 0 1012100 -10.801423 -10.801423 0.0011822314 0.0011294825 0.0011804651 0.0012367467 -10.801423 0 1012200 -10.801423 -10.801423 -0.00034886988 -0.00015385851 -0.00053889811 -0.00035385302 -10.801423 0 1012300 -10.801423 -10.801423 7.8367568e-05 0.00014475233 -2.4605977e-05 0.00011495635 -10.801423 0 1012347 -10.801423 -10.801423 -3.2321877e-05 0.00016829481 -0.00029151516 2.6254717e-05 -10.801423 0 Loop time of 4.49355 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8009369963 -10.8014232542 -10.8014232542 Force two-norm initial, final = 0.0795692 8.90718e-07 Force max component initial, final = 0.0775677 7.67586e-07 Final line search alpha, max atom move = 1 7.67586e-07 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7285 | 3.7285 | 3.7285 | 0.0 | 82.97 Neigh | 0.083691 | 0.083691 | 0.083691 | 0.0 | 1.86 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 4.51 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.03 Other | | 0.4771 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1012347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012347 -10.80795 -10.80795 -10.151182 2.5555767 -0.032917412 -32.976204 -10.80795 0 1012400 -10.808523 -10.808523 -0.58290213 0.38290085 -2.277144 0.14553681 -10.808523 0 1012500 -10.808565 -10.808565 -0.05419078 -0.082452456 -0.054562902 -0.025556982 -10.808565 0 1012600 -10.808565 -10.808565 -0.0089353695 0.025370524 -0.031762889 -0.020413743 -10.808565 0 1012700 -10.808566 -10.808566 0.0033569789 -0.035469836 0.035451017 0.010089755 -10.808566 0 1012800 -10.808566 -10.808566 0.0041428609 0.0084122946 -0.0029598225 0.0069761107 -10.808566 0 1012900 -10.808566 -10.808566 0.0057249924 -0.01073639 0.012068982 0.015842385 -10.808566 0 1013000 -10.808566 -10.808566 -0.00058288012 -0.0033887939 -0.0018825271 0.0035226807 -10.808566 0 1013053 -10.808566 -10.808566 -4.6411894e-07 1.0721029e-06 -1.3231119e-06 -1.1413479e-06 -10.808566 0 Loop time of 4.47877 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8079496488 -10.8085655214 -10.8085655214 Force two-norm initial, final = 0.0889497 3.84266e-07 Force max component initial, final = 0.0868238 6.80169e-08 Final line search alpha, max atom move = 0.5 3.40085e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7664 | 3.7664 | 3.7664 | 0.0 | 84.09 Neigh | 0.18991 | 0.18991 | 0.18991 | 0.0 | 4.24 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 3.35 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.03 Other | | 0.3707 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 58 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 : 1013053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013053 -10.815785 -10.815785 -10.953847 2.2351613 0.26448162 -35.361183 -10.815785 0 1013100 -10.816466 -10.816466 1.2263142 -2.1045409 4.1841233 1.59936 -10.816466 0 1013200 -10.816501 -10.816501 -0.20481061 -0.056184048 -0.12338636 -0.43486143 -10.816501 0 1013300 -10.816503 -10.816503 0.059533206 0.21659818 0.0034221765 -0.041420736 -10.816503 0 1013400 -10.816504 -10.816504 0.042585866 0.16570578 0.14410064 -0.18204882 -10.816504 0 1013500 -10.816505 -10.816505 0.058002152 0.0499699 0.093474144 0.030562413 -10.816505 0 1013600 -10.816505 -10.816505 0.021798349 0.018153657 0.020263865 0.026977524 -10.816505 0 1013700 -10.816505 -10.816505 -0.022668975 -0.0096710884 -0.037712134 -0.020623702 -10.816505 0 1013800 -10.816505 -10.816505 0.0039632213 0.00643736 0.019026704 -0.0135744 -10.816505 0 1013900 -10.816505 -10.816505 -0.00095644782 -0.0044067612 0.0022490138 -0.00071159609 -10.816505 0 1013927 -10.816505 -10.816505 -0.00015390243 -0.0012141612 0.00086568746 -0.00011323354 -10.816505 0 Loop time of 5.46414 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8157854108 -10.8165045562 -10.8165045562 Force two-norm initial, final = 0.0953133 4.01119e-06 Force max component initial, final = 0.0930548 3.19301e-06 Final line search alpha, max atom move = 1 3.19301e-06 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4862 | 4.4862 | 4.4862 | 0.0 | 82.10 Neigh | 0.18357 | 0.18357 | 0.18357 | 0.0 | 3.36 Comm | 0.26938 | 0.26938 | 0.26938 | 0.0 | 4.93 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.41 Other | | 0.5024 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013927 -10.824166 -10.824166 -11.427052 1.4256108 0.70668836 -36.413454 -10.824166 0 1014000 -10.824916 -10.824916 0.45425822 1.7466485 0.44877924 -0.83265305 -10.824916 0 1014100 -10.824937 -10.824937 -0.47311666 -0.60419081 0.15112119 -0.96628034 -10.824937 0 1014200 -10.82494 -10.82494 0.075870527 0.55622815 -0.034284262 -0.2943323 -10.82494 0 1014300 -10.824941 -10.824941 -0.0363654 0.041729355 -0.0036273148 -0.14719824 -10.824941 0 1014400 -10.824941 -10.824941 -0.03867424 -0.055409024 -0.11017411 0.049560414 -10.824941 0 1014500 -10.824941 -10.824941 0.057782214 0.061848259 0.055497114 0.05600127 -10.824941 0 1014600 -10.824941 -10.824941 -0.007044471 -0.0025603706 0.0020127874 -0.02058583 -10.824941 0 1014700 -10.824941 -10.824941 -0.0027586873 -0.0087286201 -0.0081993481 0.0086519064 -10.824941 0 1014800 -10.824941 -10.824941 -0.00012135868 7.6985631e-05 -0.00011567735 -0.00032538432 -10.824941 0 1014900 -10.824941 -10.824941 -9.8701034e-05 -0.00025495775 -0.00021822321 0.00017707785 -10.824941 0 1014921 -10.824941 -10.824941 3.5342446e-05 0.00018247783 -0.00021233964 0.00013588915 -10.824941 0 Loop time of 6.18131 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.824166204 -10.8249408129 -10.8249408129 Force two-norm initial, final = 0.0980715 8.2187e-07 Force max component initial, final = 0.0957721 5.58213e-07 Final line search alpha, max atom move = 1 5.58213e-07 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2454 | 5.2454 | 5.2454 | 0.0 | 84.86 Neigh | 0.083857 | 0.083857 | 0.083857 | 0.0 | 1.36 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 3.30 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.03 Other | | 0.6455 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1014921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014921 -10.832645 -10.832645 -11.275907 0.19619082 1.4839014 -35.507813 -10.832645 0 1015000 -10.833382 -10.833382 -2.4681862 -4.3421513 -1.1280607 -1.9343464 -10.833382 0 1015100 -10.83339 -10.83339 0.010363054 -0.11593744 0.097249467 0.049777134 -10.83339 0 1015200 -10.83339 -10.83339 -0.01233305 0.001877349 -0.010105923 -0.028770577 -10.83339 0 1015300 -10.83339 -10.83339 -0.05864097 -0.044192115 -0.077816099 -0.053914697 -10.83339 0 1015400 -10.83339 -10.83339 0.022159234 0.02829356 0.0099698154 0.028214325 -10.83339 0 1015500 -10.83339 -10.83339 -0.0043366687 0.00077199854 -0.0087333113 -0.0050486934 -10.83339 0 1015600 -10.83339 -10.83339 0.00010053836 -0.0015838441 0.0017394274 0.0001460318 -10.83339 0 1015700 -10.83339 -10.83339 8.0935737e-05 4.312606e-05 0.00014397969 5.5701457e-05 -10.83339 0 1015750 -10.83339 -10.83339 3.5595766e-05 7.7354228e-05 -5.7328925e-06 3.5165962e-05 -10.83339 0 Loop time of 5.15534 on 1 procs for 829 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 = -10.8326446711 -10.8333899364 -10.8333899364 Force two-norm initial, final = 0.0956467 2.60445e-07 Force max component initial, final = 0.0933397 2.03211e-07 Final line search alpha, max atom move = 1 2.03211e-07 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3178 | 4.3178 | 4.3178 | 0.0 | 83.75 Neigh | 0.1195 | 0.1195 | 0.1195 | 0.0 | 2.32 Comm | 0.18582 | 0.18582 | 0.18582 | 0.0 | 3.60 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.03 Other | | 0.5303 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1015750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015750 -10.840535 -10.840535 -10.140501 -1.3725506 2.7438799 -31.792834 -10.840535 0 1015800 -10.841113 -10.841113 0.48551628 0.76590816 0.3594394 0.33120128 -10.841113 0 1015900 -10.841137 -10.841137 -0.41199792 -0.043346747 -0.6701783 -0.52246871 -10.841137 0 1016000 -10.841138 -10.841138 -0.091378773 -0.031595842 -0.18371759 -0.058822888 -10.841138 0 1016100 -10.841138 -10.841138 0.0081526034 -0.026921496 0.014912459 0.036466847 -10.841138 0 1016200 -10.841138 -10.841138 0.0072173574 0.0073288281 0.0052722541 0.0090509899 -10.841138 0 1016300 -10.841138 -10.841138 0.0084298005 0.0098627179 0.013682546 0.0017441377 -10.841138 0 1016400 -10.841138 -10.841138 0.00096966186 0.0028751218 0.0018943941 -0.0018605303 -10.841138 0 1016500 -10.841138 -10.841138 -7.6902369e-05 0.00012511145 -7.517644e-05 -0.00028064212 -10.841138 0 1016538 -10.841138 -10.841138 -0.00038529246 -0.00040479466 -0.00031747585 -0.00043360686 -10.841138 0 Loop time of 4.87327 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 = -10.840534984 -10.8411379752 -10.8411379752 Force two-norm initial, final = 0.0859812 1.78123e-06 Force max component initial, final = 0.0835316 1.13938e-06 Final line search alpha, max atom move = 1 1.13938e-06 Iterations, force evaluations = 788 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2249 | 4.2249 | 4.2249 | 0.0 | 86.69 Neigh | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.97 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 4.11 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.45 Other | | 0.3788 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 27 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 : 1016538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016538 -10.846959 -10.846959 -7.9706246 -3.3021056 4.3649339 -24.974702 -10.846959 0 1016600 -10.847299 -10.847299 0.41618125 -1.2063809 1.260791 1.1941336 -10.847299 0 1016700 -10.847324 -10.847324 0.4598033 0.2153125 -0.13668519 1.3007826 -10.847324 0 1016800 -10.847332 -10.847332 0.40484853 0.53031363 0.077034409 0.60719756 -10.847332 0 1016900 -10.847335 -10.847335 0.27176537 0.33961614 0.28530443 0.19037554 -10.847335 0 1017000 -10.847335 -10.847335 0.0080255312 0.0071377182 0.002490144 0.014448732 -10.847335 0 1017100 -10.847335 -10.847335 0.015367759 0.021034328 0.011324746 0.013744203 -10.847335 0 1017182 -10.847335 -10.847335 0.0009702313 0.00066690041 0.0011061718 0.0011376217 -10.847335 0 Loop time of 3.96173 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 = -10.8469592782 -10.8473351416 -10.8473351416 Force two-norm initial, final = 0.0688094 5.94747e-06 Force max component initial, final = 0.0655895 2.98799e-06 Final line search alpha, max atom move = 1 2.98799e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.354 | 3.354 | 3.354 | 0.0 | 84.66 Neigh | 0.051658 | 0.051658 | 0.051658 | 0.0 | 1.30 Comm | 0.084858 | 0.084858 | 0.084858 | 0.0 | 2.14 Output | 0.020526 | 0.020526 | 0.020526 | 0.0 | 0.52 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.03 Other | | 0.4494 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1017182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017182 -10.85109 -10.85109 -4.9137825 -5.3638129 6.1400015 -15.517536 -10.85109 0 1017200 -10.85122 -10.85122 -0.41784351 -0.91764312 -0.4672538 0.13136638 -10.85122 0 1017300 -10.851235 -10.851235 0.49886671 1.2298827 0.64742403 -0.38070657 -10.851235 0 1017400 -10.851238 -10.851238 0.22519713 0.41519568 -0.14841682 0.40881254 -10.851238 0 1017500 -10.851239 -10.851239 -0.094985783 -0.29457434 -0.0668974 0.076514389 -10.851239 0 1017600 -10.851239 -10.851239 -0.041492745 -0.032963261 -0.07807412 -0.013440856 -10.851239 0 1017700 -10.851239 -10.851239 -0.036354287 0.015324758 -0.061370135 -0.063017482 -10.851239 0 1017800 -10.85124 -10.85124 -0.0048228529 -0.025907601 0.020427852 -0.0089888096 -10.85124 0 1017900 -10.85124 -10.85124 -0.01107084 -0.0074690711 -0.012693594 -0.013049855 -10.85124 0 1018000 -10.85124 -10.85124 -0.0010755691 -0.00476655 0.001432047 0.00010779581 -10.85124 0 1018100 -10.85124 -10.85124 2.1412643e-05 1.5512219e-05 -3.9915384e-07 4.9124865e-05 -10.85124 0 1018200 -10.85124 -10.85124 2.2717283e-07 2.2724289e-07 7.5844019e-07 -3.0416458e-07 -10.85124 0 1018239 -10.85124 -10.85124 1.4270155e-09 5.4153879e-09 -9.2155751e-09 8.0812337e-09 -10.85124 0 Loop time of 6.41934 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8510897238 -10.8512395324 -10.8512395324 Force two-norm initial, final = 0.0470202 8.68155e-10 Force max component initial, final = 0.0407397 1.90584e-10 Final line search alpha, max atom move = 0.5 9.52918e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5026 | 5.5026 | 5.5026 | 0.0 | 85.72 Neigh | 0.029027 | 0.029027 | 0.029027 | 0.0 | 0.45 Comm | 0.2295 | 0.2295 | 0.2295 | 0.0 | 3.58 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.03 Other | | 0.6558 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1018239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018239 -10.852482 -10.852482 -1.4353068 -7.2214299 7.7263903 -4.8108807 -10.852482 0 1018300 -10.852504 -10.852504 -0.17653687 -0.081374199 0.2296331 -0.67786952 -10.852504 0 1018400 -10.852504 -10.852504 -0.017883019 -0.017838855 -0.037620039 0.0018098377 -10.852504 0 1018500 -10.852504 -10.852504 0.042622429 0.045481307 0.015426851 0.066959129 -10.852504 0 1018600 -10.852505 -10.852505 -8.3745054e-05 0.0016713491 -0.0034036365 0.0014810523 -10.852505 0 1018700 -10.852505 -10.852505 0.0018414571 0.0011403708 0.0010625649 0.0033214357 -10.852505 0 1018776 -10.852505 -10.852505 -0.00039375019 -0.0015078236 -0.00015368827 0.00048026125 -10.852505 0 Loop time of 3.2457 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 = -10.8524822066 -10.8525045354 -10.8525045354 Force two-norm initial, final = 0.0307011 4.19276e-06 Force max component initial, final = 0.0202811 3.95834e-06 Final line search alpha, max atom move = 1 3.95834e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7959 | 2.7959 | 2.7959 | 0.0 | 86.14 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 4.23 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Other | | 0.3104 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018776 -10.851292 -10.851292 1.817995 -8.5492918 8.760115 5.2431618 -10.851292 0 1018800 -10.851314 -10.851314 -0.11426552 -0.07042887 -0.15596343 -0.11640426 -10.851314 0 1018900 -10.851316 -10.851316 0.024443052 -0.065964486 0.11157607 0.027717569 -10.851316 0 1019000 -10.851316 -10.851316 -0.01024468 -0.004394601 -0.017971859 -0.0083675806 -10.851316 0 1019100 -10.851316 -10.851316 -0.00080661345 0.017824681 -0.015973072 -0.0042714498 -10.851316 0 1019200 -10.851316 -10.851316 -0.0051710941 -0.0019432442 -0.0019771836 -0.011592854 -10.851316 0 1019300 -10.851316 -10.851316 -9.5232291e-05 2.6936447e-05 -0.00014003995 -0.00017259337 -10.851316 0 1019386 -10.851316 -10.851316 -2.630696e-06 9.42053e-07 -5.722474e-06 -3.1116671e-06 -10.851316 0 Loop time of 3.68282 on 1 procs for 610 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 = -10.8512919995 -10.8513157445 -10.8513157445 Force two-norm initial, final = 0.0351341 2.52188e-08 Force max component initial, final = 0.0229933 1.5018e-08 Final line search alpha, max atom move = 1 1.5018e-08 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0944 | 3.0944 | 3.0944 | 0.0 | 84.02 Neigh | 0.0021796 | 0.0021796 | 0.0021796 | 0.0 | 0.06 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 4.46 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.03 Other | | 0.4204 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019386 -10.848179 -10.848179 4.3393363 -9.1294246 9.0141972 13.133236 -10.848179 0 1019400 -10.848263 -10.848263 0.48640127 1.8586227 -1.425565 1.0261462 -10.848263 0 1019500 -10.848278 -10.848278 -0.14861319 0.066231247 -0.3375979 -0.17447293 -10.848278 0 1019600 -10.848279 -10.848279 -0.10681306 -0.24113665 -0.034490824 -0.044811695 -10.848279 0 1019700 -10.848279 -10.848279 -0.059533856 -0.017372584 -0.12959299 -0.031635994 -10.848279 0 1019800 -10.848279 -10.848279 -0.026418289 -0.021479823 -0.032640744 -0.025134301 -10.848279 0 1019900 -10.848279 -10.848279 0.0060608763 0.0085981496 0.0059001903 0.003684289 -10.848279 0 1020000 -10.848279 -10.848279 -0.0051451557 -0.012254423 -0.0055240131 0.0023429695 -10.848279 0 1020100 -10.848279 -10.848279 -0.0010361975 -0.0015236312 -0.0005634905 -0.0010214708 -10.848279 0 1020200 -10.848279 -10.848279 -0.00045835143 5.2564479e-05 -0.0010022798 -0.00042533893 -10.848279 0 1020300 -10.848279 -10.848279 -5.8742812e-05 -0.00019896711 0.00010757364 -8.4834966e-05 -10.848279 0 1020400 -10.848279 -10.848279 -1.3251948e-05 8.3435065e-05 -0.00016824972 4.5058815e-05 -10.848279 0 1020444 -10.848279 -10.848279 -6.5142021e-07 -3.6367701e-07 -1.1397442e-06 -4.5083938e-07 -10.848279 0 Loop time of 6.38669 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8481789094 -10.8482787537 -10.8482787537 Force two-norm initial, final = 0.0488663 7.9592e-08 Force max component initial, final = 0.0344739 2.26954e-08 Final line search alpha, max atom move = 0.5 1.13477e-08 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.422 | 5.422 | 5.422 | 0.0 | 84.90 Neigh | 0.0033491 | 0.0033491 | 0.0033491 | 0.0 | 0.05 Comm | 0.24569 | 0.24569 | 0.24569 | 0.0 | 3.85 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.042753 | 0.042753 | 0.042753 | 0.0 | 0.67 Other | | 0.6725 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1020444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020444 -10.844001 -10.844001 5.7271117 -9.2730257 8.5377244 17.916636 -10.844001 0 1020500 -10.844172 -10.844172 -0.026432934 0.0079377193 -0.069260638 -0.017975882 -10.844172 0 1020600 -10.844175 -10.844175 0.0031577756 0.0066113624 -0.0056802256 0.0085421902 -10.844175 0 1020700 -10.844175 -10.844175 -0.00030264196 0.0035957737 -0.0029984399 -0.0015052597 -10.844175 0 1020800 -10.844175 -10.844175 -0.00038715642 -0.00039158424 -0.0003903737 -0.00037951133 -10.844175 0 1020900 -10.844175 -10.844175 0.00014019822 0.00028344559 0.00015227998 -1.5130895e-05 -10.844175 0 1020971 -10.844175 -10.844175 -1.8889934e-05 3.0501933e-05 -3.626006e-05 -5.0911674e-05 -10.844175 0 Loop time of 3.21065 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8440012971 -10.844174558 -10.844174558 Force two-norm initial, final = 0.058522 1.85505e-07 Force max component initial, final = 0.047037 1.3365e-07 Final line search alpha, max atom move = 1 1.3365e-07 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6775 | 2.6775 | 2.6775 | 0.0 | 83.39 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.74 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 3.76 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.03 Other | | 0.3876 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1020971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020971 -10.839549 -10.839549 6.1739118 -8.7010557 7.6152567 19.607534 -10.839549 0 1021000 -10.839737 -10.839737 -0.074444563 -1.6110568 3.8180594 -2.4303363 -10.839737 0 1021100 -10.839751 -10.839751 -0.053754857 0.081207936 -0.054445791 -0.18802672 -10.839751 0 1021200 -10.839751 -10.839751 0.02988642 0.047112957 0.00735649 0.035189812 -10.839751 0 1021300 -10.839751 -10.839751 -0.0010007326 -0.0023636863 0.00024946698 -0.00088797842 -10.839751 0 1021375 -10.839751 -10.839751 0.00051217962 0.00053456004 0.00057311427 0.00042886456 -10.839751 0 Loop time of 2.47179 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 = -10.8395490991 -10.8397509541 -10.8397509541 Force two-norm initial, final = 0.0609127 2.4328e-06 Force max component initial, final = 0.0514866 1.50508e-06 Final line search alpha, max atom move = 1 1.50508e-06 Iterations, force evaluations = 404 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1187 | 2.1187 | 2.1187 | 0.0 | 85.72 Neigh | 0.041235 | 0.041235 | 0.041235 | 0.0 | 1.67 Comm | 0.047365 | 0.047365 | 0.047365 | 0.0 | 1.92 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.2636 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021375 -10.835409 -10.835409 5.83853 -7.647797 6.3444315 18.818955 -10.835409 0 1021400 -10.835576 -10.835576 -0.68897699 -2.8283924 -0.90393798 1.6653995 -10.835576 0 1021500 -10.835592 -10.835592 -0.022777181 -0.18129225 0.01816224 0.094798468 -10.835592 0 1021600 -10.835592 -10.835592 -0.034324686 -0.0017783548 -0.1420441 0.040848399 -10.835592 0 1021700 -10.835592 -10.835592 -0.0010044393 0.0015485226 -8.6788689e-05 -0.0044750519 -10.835592 0 1021800 -10.835592 -10.835592 -1.5553009e-05 -1.9593351e-05 -2.1115996e-05 -5.9496808e-06 -10.835592 0 1021845 -10.835592 -10.835592 3.3011522e-06 5.5600157e-06 5.7773036e-06 -1.4338625e-06 -10.835592 0 Loop time of 2.85472 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 = -10.8354085948 -10.8355920055 -10.8355920055 Force two-norm initial, final = 0.0569944 2.91285e-08 Force max component initial, final = 0.0494271 1.51759e-08 Final line search alpha, max atom move = 1 1.51759e-08 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4252 | 2.4252 | 2.4252 | 0.0 | 84.95 Neigh | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.91 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 2.03 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.021343 | 0.021343 | 0.021343 | 0.0 | 0.75 Other | | 0.3242 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1021845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021845 -10.831953 -10.831953 5.0798991 -6.0042952 4.944572 16.29942 -10.831953 0 1021900 -10.832084 -10.832084 -0.8121944 -1.6239828 -0.6069315 -0.20566889 -10.832084 0 1022000 -10.83209 -10.83209 -0.0070539852 0.029012304 -0.014303291 -0.035870969 -10.83209 0 1022100 -10.83209 -10.83209 -0.015971484 -0.011057413 -0.022903783 -0.013953257 -10.83209 0 1022200 -10.83209 -10.83209 0.0026144805 -0.0035264386 -0.00029970763 0.011669588 -10.83209 0 1022300 -10.83209 -10.83209 0.0036957615 0.005948598 0.0012410051 0.0038976814 -10.83209 0 1022400 -10.83209 -10.83209 -0.00013373415 -0.00015290658 -0.00012577142 -0.00012252446 -10.83209 0 1022500 -10.83209 -10.83209 9.2725291e-06 1.5719193e-05 3.7581275e-07 1.1722581e-05 -10.83209 0 1022556 -10.83209 -10.83209 -1.0896529e-09 -3.5496873e-07 1.2122782e-06 -8.6057841e-07 -10.83209 0 Loop time of 4.29302 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8319525877 -10.8320897073 -10.8320897073 Force two-norm initial, final = 0.0484016 5.02497e-09 Force max component initial, final = 0.0428191 3.18515e-09 Final line search alpha, max atom move = 0.5 1.59258e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4512 | 3.4512 | 3.4512 | 0.0 | 80.39 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 0.58 Comm | 0.23726 | 0.23726 | 0.23726 | 0.0 | 5.53 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.51 Other | | 0.5577 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1022556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022556 -10.829382 -10.829382 4.0099779 -4.0914647 3.5943862 12.527012 -10.829382 0 1022600 -10.829462 -10.829462 0.0089710976 0.077860349 -0.0022420738 -0.048704983 -10.829462 0 1022700 -10.829463 -10.829463 0.087035567 0.080021088 0.0080674328 0.17301818 -10.829463 0 1022800 -10.829464 -10.829464 0.12292261 0.044870502 0.2153422 0.10855512 -10.829464 0 1022900 -10.829464 -10.829464 0.060799324 0.15805862 0.037756657 -0.013417307 -10.829464 0 1023000 -10.829465 -10.829465 -0.016879045 -0.020592218 -0.02035513 -0.0096897866 -10.829465 0 1023100 -10.829465 -10.829465 0.016601975 0.021383163 0.021059984 0.0073627778 -10.829465 0 1023200 -10.829465 -10.829465 -0.0031546461 -0.0037766843 -0.0035240232 -0.0021632309 -10.829465 0 1023300 -10.829465 -10.829465 8.2378654e-05 -0.0097742906 0.0039266273 0.0060947992 -10.829465 0 1023400 -10.829465 -10.829465 -8.6510224e-05 -0.0001741923 0.00015782803 -0.0002431664 -10.829465 0 1023500 -10.829465 -10.829465 4.3775855e-07 1.1641473e-07 5.7755445e-07 6.1930647e-07 -10.829465 0 1023600 -10.829465 -10.829465 -4.3241703e-08 -1.210161e-08 -9.311082e-08 -2.4512678e-08 -10.829465 0 1023607 -10.829465 -10.829465 -2.2113442e-08 -1.0995634e-07 2.8703133e-08 1.4912883e-08 -10.829465 0 Loop time of 6.36149 on 1 procs for 1051 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 = -10.8293820573 -10.8294646808 -10.8294646808 Force two-norm initial, final = 0.036648 3.10775e-10 Force max component initial, final = 0.0329154 2.88982e-10 Final line search alpha, max atom move = 1 2.88982e-10 Iterations, force evaluations = 1051 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5628 | 5.5628 | 5.5628 | 0.0 | 87.44 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 0.41 Comm | 0.31054 | 0.31054 | 0.31054 | 0.0 | 4.88 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.03 Other | | 0.4599 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1023607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023607 -10.827779 -10.827779 2.5641735 -2.4365813 2.2637048 7.8653971 -10.827779 0 1023700 -10.827814 -10.827814 0.037733879 0.031802726 0.068366981 0.013031929 -10.827814 0 1023800 -10.827814 -10.827814 0.016318035 0.0041121755 0.039671442 0.0051704869 -10.827814 0 1023900 -10.827814 -10.827814 0.053467562 0.094059653 0.011818271 0.054524763 -10.827814 0 1024000 -10.827814 -10.827814 0.0023702033 -3.6715775e-06 -0.0058952149 0.013009496 -10.827814 0 1024100 -10.827814 -10.827814 0.00032364103 0.00055290498 0.00021059674 0.00020742138 -10.827814 0 1024200 -10.827814 -10.827814 2.4079782e-05 -0.00012194645 0.0001308367 6.3349098e-05 -10.827814 0 1024300 -10.827814 -10.827814 5.3318861e-07 3.3211266e-07 1.0564213e-07 1.161811e-06 -10.827814 0 1024313 -10.827814 -10.827814 1.3752089e-10 -2.5463393e-09 4.6074993e-09 -1.6485973e-09 -10.827814 0 Loop time of 4.24519 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8277789905 -10.8278142797 -10.8278142797 Force two-norm initial, final = 0.0229659 3.37391e-09 Force max component initial, final = 0.0206701 7.62365e-10 Final line search alpha, max atom move = 0.5 3.81182e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7342 | 3.7342 | 3.7342 | 0.0 | 87.96 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.56 Comm | 0.12322 | 0.12322 | 0.12322 | 0.0 | 2.90 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.51 Other | | 0.342 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1024313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024313 -10.827152 -10.827152 0.92452526 -1.1926108 0.95514943 3.0110371 -10.827152 0 1024400 -10.827158 -10.827158 -0.11214815 -0.090309756 -0.11165585 -0.13447884 -10.827158 0 1024500 -10.827158 -10.827158 -0.0063996472 -0.0060772719 0.002864818 -0.015986488 -10.827158 0 1024600 -10.827158 -10.827158 4.6721692e-05 0.00013490965 0.00017259962 -0.00016734419 -10.827158 0 1024687 -10.827158 -10.827158 -0.00015463872 -0.00032592703 -0.00036289656 0.00022490744 -10.827158 0 Loop time of 2.22075 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 = -10.8271515511 -10.8271584643 -10.8271584643 Force two-norm initial, final = 0.00914848 1.41502e-06 Force max component initial, final = 0.00791376 9.5381e-07 Final line search alpha, max atom move = 1 9.5381e-07 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 83.56 Neigh | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Comm | 0.090667 | 0.090667 | 0.090667 | 0.0 | 4.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.03 Other | | 0.2726 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024687 -10.827496 -10.827496 -0.62156319 0.0046210556 -0.29848422 -1.5708264 -10.827496 0 1024700 -10.827497 -10.827497 -0.10180306 -0.092007201 -0.11283473 -0.10056724 -10.827497 0 1024800 -10.827498 -10.827498 0.016630533 0.035422207 0.037261315 -0.022791924 -10.827498 0 1024900 -10.827498 -10.827498 -0.012299493 -0.030022389 -0.010356947 0.0034808572 -10.827498 0 1025000 -10.827498 -10.827498 0.018403596 0.026658545 0.027208904 0.0013433383 -10.827498 0 1025100 -10.827498 -10.827498 -1.5021437e-06 -0.00018950305 -9.2635761e-06 0.00019426019 -10.827498 0 1025200 -10.827498 -10.827498 5.7597642e-07 2.3008392e-06 3.6474609e-07 -9.37656e-07 -10.827498 0 1025300 -10.827498 -10.827498 -4.0549705e-09 -3.6042444e-09 -5.6079661e-09 -2.952701e-09 -10.827498 0 1025358 -10.827498 -10.827498 5.7317207e-10 -7.7026461e-10 6.2030846e-10 1.8694724e-09 -10.827498 0 Loop time of 4.00702 on 1 procs for 671 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 = -10.8274959544 -10.8274976308 -10.8274976308 Force two-norm initial, final = 0.00431661 5.88319e-12 Force max component initial, final = 0.00412869 4.91363e-12 Final line search alpha, max atom move = 1 4.91363e-12 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2451 | 3.2451 | 3.2451 | 0.0 | 80.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19076 | 0.19076 | 0.19076 | 0.0 | 4.76 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.03 Other | | 0.5695 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1025358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025358 -10.8288 -10.8288 -2.0148526 1.3179049 -1.5158894 -5.8465734 -10.8288 0 1025400 -10.828817 -10.828817 0.019611241 0.023681092 0.026323131 0.0088295011 -10.828817 0 1025500 -10.828818 -10.828818 0.011733771 0.018511263 0.0037232372 0.012966813 -10.828818 0 1025600 -10.828818 -10.828818 0.00018348912 -0.00023931912 -0.00037190601 0.0011616925 -10.828818 0 1025700 -10.828818 -10.828818 -0.00020218621 -0.00032711428 -7.1269758e-05 -0.00020817459 -10.828818 0 1025715 -10.828818 -10.828818 9.5797763e-05 2.8961843e-05 0.00016949473 8.8936721e-05 -10.828818 0 Loop time of 2.14841 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 = -10.8287996516 -10.8288176516 -10.8288176516 Force two-norm initial, final = 0.0165873 5.11352e-07 Force max component initial, final = 0.0153665 4.4545e-07 Final line search alpha, max atom move = 1 4.4545e-07 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8206 | 1.8206 | 1.8206 | 0.0 | 84.74 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.10 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 1.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.03 Other | | 0.2916 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1025715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025715 -10.831035 -10.831035 -3.1747915 2.9227086 -2.701453 -9.7456301 -10.831035 0 1025800 -10.831086 -10.831086 0.051362043 0.014425744 0.090940319 0.048720065 -10.831086 0 1025900 -10.831087 -10.831087 -0.033796125 -0.051569215 -0.089200354 0.039381192 -10.831087 0 1026000 -10.831087 -10.831087 0.010272661 0.012883 0.01654249 0.0013924947 -10.831087 0 1026100 -10.831087 -10.831087 0.0017720703 0.0059962423 0.0019309413 -0.0026109728 -10.831087 0 1026200 -10.831087 -10.831087 -0.00054652298 -0.00044412534 -0.00044046976 -0.00075497383 -10.831087 0 1026300 -10.831087 -10.831087 2.3831896e-05 -1.0913457e-05 -2.0385663e-05 0.00010279481 -10.831087 0 1026400 -10.831087 -10.831087 9.5608879e-06 1.5451424e-05 1.3056316e-05 1.749236e-07 -10.831087 0 1026421 -10.831087 -10.831087 1.2952344e-09 -3.2544647e-09 8.9738503e-09 -1.8336824e-09 -10.831087 0 Loop time of 4.2562 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8310351616 -10.8310871043 -10.8310871043 Force two-norm initial, final = 0.0282504 4.94107e-09 Force max component initial, final = 0.0256123 9.7809e-10 Final line search alpha, max atom move = 0.5 4.89045e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.749 | 3.749 | 3.749 | 0.0 | 88.08 Neigh | 0.046333 | 0.046333 | 0.046333 | 0.0 | 1.09 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 2.50 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.03 Other | | 0.3527 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026421 -10.834136 -10.834136 -4.0585883 4.8059756 -3.8448085 -13.136932 -10.834136 0 1026500 -10.83423 -10.83423 0.066287081 -0.14125372 0.17085365 0.16926131 -10.83423 0 1026600 -10.834233 -10.834233 0.019767671 0.0086298489 0.031525208 0.019147958 -10.834233 0 1026700 -10.834233 -10.834233 -0.028054223 -0.0162646 -0.041264592 -0.026633478 -10.834233 0 1026800 -10.834233 -10.834233 -0.013119529 0.0037871365 0.0034736721 -0.046619395 -10.834233 0 1026900 -10.834233 -10.834233 -0.0038581308 -0.0017771086 -0.0024234838 -0.0073738 -10.834233 0 1027000 -10.834233 -10.834233 -0.00066837365 -0.0007172073 -0.00070873878 -0.00057917486 -10.834233 0 1027100 -10.834233 -10.834233 -0.00029519055 -0.00053123398 -0.00046605228 0.00011171461 -10.834233 0 1027200 -10.834233 -10.834233 -7.345031e-05 -0.00012280114 -0.00013912812 4.157833e-05 -10.834233 0 1027300 -10.834233 -10.834233 -2.1227624e-05 2.5711565e-05 -3.7551806e-06 -8.5639255e-05 -10.834233 0 1027399 -10.834233 -10.834233 -3.1740762e-06 6.7849005e-06 2.4334158e-06 -1.8740545e-05 -10.834233 0 Loop time of 5.84394 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8341363733 -10.8342333624 -10.8342333624 Force two-norm initial, final = 0.0389127 5.85485e-08 Force max component initial, final = 0.0345205 4.92475e-08 Final line search alpha, max atom move = 1 4.92475e-08 Iterations, force evaluations = 978 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.081 | 5.081 | 5.081 | 0.0 | 86.94 Neigh | 0.024742 | 0.024742 | 0.024742 | 0.0 | 0.42 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 3.11 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.038633 | 0.038633 | 0.038633 | 0.0 | 0.66 Other | | 0.5175 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1027399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027399 -10.837963 -10.837963 -4.8398505 6.4294152 -5.0029387 -15.946028 -10.837963 0 1027400 -10.83797 -10.83797 2.9113613 5.3552649 1.8148601 1.5639588 -10.83797 0 1027500 -10.838105 -10.838105 -0.19497748 -0.45900502 0.52830043 -0.65422787 -10.838105 0 1027600 -10.838107 -10.838107 0.029226236 -0.067843438 0.069272524 0.086249621 -10.838107 0 1027700 -10.838107 -10.838107 -0.11091008 -0.081513355 -0.22301074 -0.028206141 -10.838107 0 1027800 -10.838108 -10.838108 -0.022378703 0.014488169 -0.032641823 -0.048982455 -10.838108 0 1027900 -10.838108 -10.838108 -0.00060514432 0.0013231309 -0.00093673334 -0.0022018305 -10.838108 0 1028000 -10.838108 -10.838108 -1.4969317e-06 -9.0855583e-07 -1.97772e-06 -1.6045192e-06 -10.838108 0 1028018 -10.838108 -10.838108 -4.4840025e-07 -7.8760913e-07 4.7761226e-06 -5.3337142e-06 -10.838108 0 Loop time of 3.73015 on 1 procs for 619 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 = -10.8379626751 -10.8381077441 -10.8381077441 Force two-norm initial, final = 0.0479957 1.9282e-08 Force max component initial, final = 0.0418952 1.40142e-08 Final line search alpha, max atom move = 1 1.40142e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1341 | 3.1341 | 3.1341 | 0.0 | 84.02 Neigh | 0.0074656 | 0.0074656 | 0.0074656 | 0.0 | 0.20 Comm | 0.063409 | 0.063409 | 0.063409 | 0.0 | 1.70 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.03 Other | | 0.5237 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1028018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028018 -10.842262 -10.842262 -5.4870264 7.4812543 -6.2106678 -17.731666 -10.842262 0 1028100 -10.842438 -10.842438 -0.088727271 -0.15028339 0.28528481 -0.40118323 -10.842438 0 1028200 -10.842441 -10.842441 -0.19373457 -0.33710821 -0.23834819 -0.0057473099 -10.842441 0 1028300 -10.842442 -10.842442 -0.20093063 -0.28371541 -0.20601941 -0.11305706 -10.842442 0 1028400 -10.842443 -10.842443 -0.066127005 -0.087362826 -0.04686832 -0.06414987 -10.842443 0 1028500 -10.842444 -10.842444 -0.0010698138 0.00027618096 -0.0021708192 -0.001314803 -10.842444 0 1028600 -10.842444 -10.842444 0.00092401041 0.00083664973 0.0019506003 -1.5218858e-05 -10.842444 0 1028652 -10.842444 -10.842444 8.1197391e-05 1.1146451e-05 0.00018649163 4.5954093e-05 -10.842444 0 Loop time of 3.81862 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 = -10.8422622798 -10.8424435438 -10.8424435438 Force two-norm initial, final = 0.0541623 6.15447e-07 Force max component initial, final = 0.0465775 4.89818e-07 Final line search alpha, max atom move = 1 4.89818e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2563 | 3.2563 | 3.2563 | 0.0 | 85.27 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 1.18 Comm | 0.12108 | 0.12108 | 0.12108 | 0.0 | 3.17 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.03 Other | | 0.3947 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1028652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028652 -10.846617 -10.846617 -5.6116854 8.1844711 -7.2607053 -17.758822 -10.846617 0 1028700 -10.846786 -10.846786 -0.68281082 -0.87863456 -1.0107763 -0.15902163 -10.846786 0 1028800 -10.846796 -10.846796 -0.33277048 -0.13036743 -0.15783414 -0.71010987 -10.846796 0 1028900 -10.846801 -10.846801 0.037699589 0.049450532 0.17023415 -0.10658591 -10.846801 0 1029000 -10.846802 -10.846802 -0.085679778 0.023668173 -0.18285105 -0.097856456 -10.846802 0 1029100 -10.846802 -10.846802 -0.0025353282 -0.0059721788 -0.0013678167 -0.00026598899 -10.846802 0 1029200 -10.846802 -10.846802 7.3223524e-05 -0.0016149188 0.00062806314 0.0012065263 -10.846802 0 1029300 -10.846802 -10.846802 0.0010228274 0.0022442786 -0.00063088672 0.0014550904 -10.846802 0 1029363 -10.846802 -10.846802 -1.0704593e-07 2.461834e-07 -9.8161357e-07 4.1429237e-07 -10.846802 0 Loop time of 4.24844 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8466174602 -10.8468017333 -10.8468017333 Force two-norm initial, final = 0.0558005 6.90592e-08 Force max component initial, final = 0.0466387 1.27568e-08 Final line search alpha, max atom move = 0.5 6.37839e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6017 | 3.6017 | 3.6017 | 0.0 | 84.78 Neigh | 0.0042255 | 0.0042255 | 0.0042255 | 0.0 | 0.10 Comm | 0.18044 | 0.18044 | 0.18044 | 0.0 | 4.25 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.03 Other | | 0.4604 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1029363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029363 -10.850415 -10.850415 -5.0236669 8.4341466 -8.0595014 -15.445646 -10.850415 0 1029400 -10.850547 -10.850547 -0.34130013 -1.540739 1.5724136 -1.055575 -10.850547 0 1029500 -10.850556 -10.850556 0.023124594 0.0039470946 0.02058619 0.044840498 -10.850556 0 1029600 -10.850556 -10.850556 -0.0028541861 0.041242393 0.0023061768 -0.052111128 -10.850556 0 1029700 -10.850556 -10.850556 -0.0033226453 -0.0064922041 -0.0023595115 -0.0011162205 -10.850556 0 1029800 -10.850556 -10.850556 -0.00043487585 -0.0020785566 0.0001788215 0.00059510758 -10.850556 0 1029900 -10.850556 -10.850556 -2.581337e-05 -2.0771201e-05 3.438449e-05 -9.1053397e-05 -10.850556 0 1029965 -10.850556 -10.850556 1.5665583e-05 5.7125814e-05 1.9934826e-05 -3.006389e-05 -10.850556 0 Loop time of 3.61283 on 1 procs for 602 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 = -10.8504147964 -10.8505563586 -10.8505563586 Force two-norm initial, final = 0.0516609 1.78731e-07 Force max component initial, final = 0.040555 1.49929e-07 Final line search alpha, max atom move = 1 1.49929e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1434 | 3.1434 | 3.1434 | 0.0 | 87.01 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 0.74 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 1.62 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.03 Other | | 0.383 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1029965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029965 -10.852877 -10.852877 -3.3807319 8.4030514 -8.5126076 -10.03264 -10.852877 0 1030000 -10.852939 -10.852939 0.1169243 0.77537899 -0.2264724 -0.1981337 -10.852939 0 1030100 -10.852942 -10.852942 -0.0079939861 -0.027875322 -0.0070072708 0.010900635 -10.852942 0 1030200 -10.852942 -10.852942 -0.0055391089 -0.021504986 0.012584648 -0.0076969889 -10.852942 0 1030300 -10.852942 -10.852942 0.0017103654 0.0025600746 0.0025137255 5.7296134e-05 -10.852942 0 1030320 -10.852942 -10.852942 -9.8208534e-07 -1.3561614e-05 1.2969089e-05 -2.3537308e-06 -10.852942 0 Loop time of 2.14099 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8528773402 -10.8529417334 -10.8529417334 Force two-norm initial, final = 0.0414401 5.62086e-07 Force max component initial, final = 0.0263374 1.22116e-07 Final line search alpha, max atom move = 0.5 6.1058e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8487 | 1.8487 | 1.8487 | 0.0 | 86.35 Neigh | 0.019519 | 0.019519 | 0.019519 | 0.0 | 0.91 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 5.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.03 Other | | 0.1569 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1030320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030320 -10.853198 -10.853198 -0.52378023 8.0290277 -8.277133 -1.3232354 -10.853198 0 1030400 -10.853208 -10.853208 0.010983791 0.020400939 -0.0081599621 0.020710396 -10.853208 0 1030500 -10.853208 -10.853208 0.00023879505 0.0007947264 -0.0013704069 0.0012920657 -10.853208 0 1030600 -10.853208 -10.853208 0.00019242669 0.00024942872 9.2940185e-05 0.00023491116 -10.853208 0 1030676 -10.853208 -10.853208 3.950585e-08 1.7333175e-07 -2.6290256e-08 -2.8523946e-08 -10.853208 0 Loop time of 2.12516 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.853198478 -10.8532084245 -10.8532084245 Force two-norm initial, final = 0.0305263 1.19811e-08 Force max component initial, final = 0.0217262 2.70201e-09 Final line search alpha, max atom move = 0.5 1.351e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7906 | 1.7906 | 1.7906 | 0.0 | 84.26 Neigh | 0.021349 | 0.021349 | 0.021349 | 0.0 | 1.00 Comm | 0.053566 | 0.053566 | 0.053566 | 0.0 | 2.52 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.03 Other | | 0.2588 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1030676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030676 -10.850812 -10.850812 3.1242413 6.9293943 -7.3396836 9.7830132 -10.850812 0 1030700 -10.850868 -10.850868 -0.013081253 -0.19716132 0.16801712 -0.010099564 -10.850868 0 1030800 -10.850871 -10.850871 0.12495113 0.13306447 0.43771007 -0.19592116 -10.850871 0 1030900 -10.850872 -10.850872 -0.060620802 0.03685406 -0.095512284 -0.12320418 -10.850872 0 1031000 -10.850872 -10.850872 0.0098588649 -0.11272105 0.095513474 0.046784168 -10.850872 0 1031100 -10.850873 -10.850873 -0.012326596 -0.041105321 0.012759597 -0.0086340635 -10.850873 0 1031200 -10.850873 -10.850873 1.767345e-05 0.00023575632 -0.00027107527 8.8339299e-05 -10.850873 0 1031300 -10.850873 -10.850873 0.0001435302 4.3079717e-05 0.00026556425 0.00012194664 -10.850873 0 1031381 -10.850873 -10.850873 2.4265161e-06 1.6865212e-05 -7.1384429e-07 -8.871819e-06 -10.850873 0 Loop time of 4.21751 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8508122994 -10.8508726756 -10.8508726756 Force two-norm initial, final = 0.0374319 6.11787e-08 Force max component initial, final = 0.0256784 4.42668e-08 Final line search alpha, max atom move = 0.5 2.21334e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4767 | 3.4767 | 3.4767 | 0.0 | 82.44 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.05 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 6.10 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.42 Other | | 0.4633 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1031381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031381 -10.8457 -10.8457 6.9576735 5.1419302 -5.8752979 21.606388 -10.8457 0 1031400 -10.845918 -10.845918 2.422105 1.3738428 1.1742035 4.7182687 -10.845918 0 1031500 -10.845947 -10.845947 -0.10238628 0.43917164 0.1084365 -0.85476697 -10.845947 0 1031600 -10.845948 -10.845948 0.11084359 0.2762084 -0.026170671 0.082493049 -10.845948 0 1031700 -10.845948 -10.845948 0.11970384 0.18599463 0.08632818 0.086788716 -10.845948 0 1031800 -10.845949 -10.845949 -0.012416363 -0.017474823 -0.010474307 -0.00929996 -10.845949 0 1031900 -10.845949 -10.845949 -0.012412443 -0.0054047377 -0.025538623 -0.0062939698 -10.845949 0 1032000 -10.845949 -10.845949 -0.00041741808 5.5197473e-06 -0.00077365629 -0.00048411768 -10.845949 0 1032100 -10.845949 -10.845949 2.7902362e-05 1.9326244e-05 2.7319986e-05 3.7060856e-05 -10.845949 0 1032158 -10.845949 -10.845949 5.1353616e-05 0.00017118551 5.6160125e-05 -7.3284784e-05 -10.845949 0 Loop time of 4.64268 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8456996927 -10.8459486521 -10.8459486521 Force two-norm initial, final = 0.061743 5.11262e-07 Force max component initial, final = 0.0567184 4.4947e-07 Final line search alpha, max atom move = 1 4.4947e-07 Iterations, force evaluations = 777 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.05 | 4.05 | 4.05 | 0.0 | 87.23 Neigh | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.49 Comm | 0.08893 | 0.08893 | 0.08893 | 0.0 | 1.92 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.03 Other | | 0.4793 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1032158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032158 -10.838447 -10.838447 10.22944 2.942666 -4.1976118 31.943265 -10.838447 0 1032200 -10.838941 -10.838941 -1.5907965 0.31270389 -0.1375413 -4.947552 -10.838941 0 1032300 -10.838952 -10.838952 -0.26074116 -0.3106121 -0.18082012 -0.29079125 -10.838952 0 1032400 -10.838954 -10.838954 -0.29835486 -0.332925 -0.22235545 -0.33978414 -10.838954 0 1032500 -10.838956 -10.838956 -0.074513832 -0.058646946 0.036843001 -0.20173755 -10.838956 0 1032600 -10.838959 -10.838959 0.0034842533 0.016302957 0.0023110568 -0.0081612536 -10.838959 0 1032700 -10.838959 -10.838959 4.2673858e-05 0.00031149881 -0.0012646313 0.0010811541 -10.838959 0 1032800 -10.838959 -10.838959 -1.4775278e-05 9.2685209e-06 -8.141697e-05 2.7822616e-05 -10.838959 0 1032862 -10.838959 -10.838959 -7.44486e-09 5.7563061e-08 -5.6487046e-08 -2.3410595e-08 -10.838959 0 Loop time of 4.24404 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8384466474 -10.8389586265 -10.8389586265 Force two-norm initial, final = 0.0870959 4.2748e-10 Force max component initial, final = 0.0838734 1.51207e-10 Final line search alpha, max atom move = 0.5 7.56033e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6264 | 3.6264 | 3.6264 | 0.0 | 85.45 Neigh | 0.028995 | 0.028995 | 0.028995 | 0.0 | 0.68 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 2.52 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.51 Other | | 0.4595 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1032862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032862 -10.829967 -10.829967 12.449162 0.77590943 -2.6259224 39.197498 -10.829967 0 1032900 -10.83067 -10.83067 -0.57346283 0.3781328 -0.86128463 -1.2372367 -10.83067 0 1033000 -10.830703 -10.830703 -0.060850306 -0.21977126 0.031529012 0.0056913262 -10.830703 0 1033100 -10.830705 -10.830705 -0.076952806 -0.25144849 -0.01918643 0.039776502 -10.830705 0 1033200 -10.830706 -10.830706 -0.10721223 -0.20834803 0.082354797 -0.19564345 -10.830706 0 1033300 -10.830707 -10.830707 0.0037203366 0.063995777 -0.017785087 -0.035049681 -10.830707 0 1033400 -10.830707 -10.830707 -0.0084092946 -0.063853582 -0.019293111 0.057918809 -10.830707 0 1033500 -10.830707 -10.830707 0.011059678 0.010820659 0.024910244 -0.002551869 -10.830707 0 1033600 -10.830707 -10.830707 -0.0039655291 -0.007430573 -0.010633027 0.0061670131 -10.830707 0 1033700 -10.830707 -10.830707 0.00024186818 3.4380709e-06 0.00018109729 0.00054106917 -10.830707 0 1033800 -10.830707 -10.830707 1.1742648e-05 2.015719e-05 3.0528094e-05 -1.5457339e-05 -10.830707 0 1033900 -10.830707 -10.830707 -2.0114399e-07 -2.4241983e-08 -1.0445974e-07 -4.7473026e-07 -10.830707 0 1034000 -10.830707 -10.830707 -3.267715e-07 -7.8509141e-07 8.9527806e-07 -1.0905012e-06 -10.830707 0 1034100 -10.830707 -10.830707 1.711855e-09 1.3100579e-08 4.8484916e-09 -1.2813505e-08 -10.830707 0 1034136 -10.830707 -10.830707 4.0951279e-11 -1.7539838e-09 7.2032902e-09 -5.3264526e-09 -10.830707 0 Loop time of 7.6659 on 1 procs for 1274 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 = -10.8299671936 -10.8307069321 -10.8307069321 Force two-norm initial, final = 0.105792 3.06979e-11 Force max component initial, final = 0.102957 1.89287e-11 Final line search alpha, max atom move = 1 1.89287e-11 Iterations, force evaluations = 1274 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7185 | 6.7185 | 6.7185 | 0.0 | 87.64 Neigh | 0.050344 | 0.050344 | 0.050344 | 0.0 | 0.66 Comm | 0.24226 | 0.24226 | 0.24226 | 0.0 | 3.16 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.01 Modify | 0.0026057 | 0.0026057 | 0.0026057 | 0.0 | 0.03 Other | | 0.6518 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1034136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034136 -10.821153 -10.821153 13.603021 -0.90249446 -1.3550809 43.06664 -10.821153 0 1034200 -10.822 -10.822 2.4525703 5.3084213 -1.1622311 3.2115207 -10.822 0 1034300 -10.822014 -10.822014 0.1803441 0.099419839 0.32629049 0.11532198 -10.822014 0 1034400 -10.822015 -10.822015 -0.0071558806 0.12898699 -0.21677196 0.066317331 -10.822015 0 1034500 -10.822017 -10.822017 -0.017329055 0.017250696 -0.04635618 -0.022881681 -10.822017 0 1034600 -10.822017 -10.822017 0.021917106 0.03645005 0.016602275 0.012698993 -10.822017 0 1034700 -10.822017 -10.822017 0.0040852414 0.0066254308 -0.0061141261 0.011744419 -10.822017 0 1034800 -10.822017 -10.822017 -4.6660288e-05 -0.00015258369 7.9001842e-05 -6.6399014e-05 -10.822017 0 1034842 -10.822017 -10.822017 -2.3435214e-07 -1.179789e-06 -6.3028725e-07 1.1070199e-06 -10.822017 0 Loop time of 4.2804 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8211529819 -10.8220169274 -10.8220169274 Force two-norm initial, final = 0.11598 5.57537e-08 Force max component initial, final = 0.113171 1.27566e-08 Final line search alpha, max atom move = 0.5 6.3783e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5375 | 3.5375 | 3.5375 | 0.0 | 82.64 Neigh | 0.072712 | 0.072712 | 0.072712 | 0.0 | 1.70 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 2.80 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.03 Other | | 0.5487 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034842 -10.812686 -10.812686 13.698638 -2.0780905 -0.57211567 43.746121 -10.812686 0 1034900 -10.813536 -10.813536 0.73825018 2.0380585 0.73093358 -0.55424159 -10.813536 0 1035000 -10.813555 -10.813555 0.091957962 0.0052895365 0.21461494 0.055969405 -10.813555 0 1035100 -10.813556 -10.813556 0.068893264 0.03296605 -0.043582542 0.21729628 -10.813556 0 1035200 -10.813556 -10.813556 0.00094068056 0.013773725 -0.0091421963 -0.0018094866 -10.813556 0 1035300 -10.813556 -10.813556 0.0027459746 0.0039053637 0.0015582134 0.0027743468 -10.813556 0 1035400 -10.813556 -10.813556 -6.6585767e-05 -8.6621565e-05 -6.5105178e-05 -4.8030558e-05 -10.813556 0 1035470 -10.813556 -10.813556 6.089361e-06 3.7756923e-06 6.037756e-06 8.4546347e-06 -10.813556 0 Loop time of 3.81893 on 1 procs for 628 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 = -10.8126860875 -10.8135561786 -10.8135561786 Force two-norm initial, final = 0.117793 3.04616e-08 Force max component initial, final = 0.115015 2.22271e-08 Final line search alpha, max atom move = 1 2.22271e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.249 | 3.249 | 3.249 | 0.0 | 85.08 Neigh | 0.086177 | 0.086177 | 0.086177 | 0.0 | 2.26 Comm | 0.14165 | 0.14165 | 0.14165 | 0.0 | 3.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.57 Other | | 0.3204 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1035470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035470 -10.804986 -10.804986 12.995398 -2.6902933 -0.14070461 41.817191 -10.804986 0 1035500 -10.805709 -10.805709 1.3412919 1.6064104 1.7788346 0.63863087 -10.805709 0 1035600 -10.80577 -10.80577 0.0073598115 0.10190031 0.052208224 -0.1320291 -10.80577 0 1035700 -10.805771 -10.805771 0.018274279 0.058621994 -0.016979838 0.013180681 -10.805771 0 1035800 -10.805771 -10.805771 -0.072171158 0.0049608844 -0.14252685 -0.078947503 -10.805771 0 1035900 -10.805771 -10.805771 0.036995599 0.04762263 0.036490553 0.026873614 -10.805771 0 1036000 -10.805771 -10.805771 0.0086218732 0.006162572 0.0082618407 0.011441207 -10.805771 0 1036100 -10.805771 -10.805771 0.00043722451 9.9794685e-05 -7.7266547e-05 0.0012891454 -10.805771 0 1036191 -10.805771 -10.805771 -2.7963456e-06 8.1655919e-05 2.0093887e-05 -0.00011013884 -10.805771 0 Loop time of 4.33173 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8049861069 -10.8057707859 -10.8057707859 Force two-norm initial, final = 0.112638 5.92243e-07 Force max component initial, final = 0.110004 2.89719e-07 Final line search alpha, max atom move = 0.5 1.4486e-07 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6646 | 3.6646 | 3.6646 | 0.0 | 84.60 Neigh | 0.072995 | 0.072995 | 0.072995 | 0.0 | 1.69 Comm | 0.16884 | 0.16884 | 0.16884 | 0.0 | 3.90 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.03 Other | | 0.4237 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036191 -10.807542 -10.807542 -2.6893073 -0.4751656 1.2074777 -8.8002339 -10.807542 0 1036200 -10.80757 -10.80757 -2.5584604 -0.065567995 -4.9062553 -2.7035579 -10.80757 0 1036300 -10.807582 -10.807582 -0.047605791 -0.22672186 0.020280393 0.063624097 -10.807582 0 1036400 -10.807583 -10.807583 0.0005071179 0.008984253 -0.031503677 0.024040778 -10.807583 0 1036500 -10.807583 -10.807583 -0.0047550099 -0.012341701 0.0091119534 -0.011035282 -10.807583 0 1036600 -10.807583 -10.807583 0.0006292732 0.00078918657 -0.00050415824 0.0016027913 -10.807583 0 1036700 -10.807583 -10.807583 -0.0001584065 0.00017454694 -9.0500997e-06 -0.00064071634 -10.807583 0 1036800 -10.807583 -10.807583 8.306233e-06 -2.3129603e-05 1.4696092e-05 3.3352211e-05 -10.807583 0 1036900 -10.807583 -10.807583 4.6003104e-06 4.5776525e-06 -2.6874834e-05 3.6098113e-05 -10.807583 0 1036909 -10.807583 -10.807583 8.1737238e-07 -3.000022e-06 -2.0651542e-06 7.5172933e-06 -10.807583 0 Loop time of 4.27362 on 1 procs for 718 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 = -10.8075417792 -10.807582605 -10.807582605 Force two-norm initial, final = 0.0239226 2.59939e-08 Force max component initial, final = 0.0231626 1.9786e-08 Final line search alpha, max atom move = 1 1.9786e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7433 | 3.7433 | 3.7433 | 0.0 | 87.59 Neigh | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.05 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 5.18 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.03 Other | | 0.3053 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1036909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036909 -10.8001 -10.8001 11.530156 -3.2115401 0.43285893 37.36915 -10.8001 0 1037000 -10.800725 -10.800725 -0.27820047 -0.29152471 -0.21811555 -0.32496116 -10.800725 0 1037100 -10.800731 -10.800731 0.13730222 0.085396583 0.14503748 0.18147261 -10.800731 0 1037200 -10.800731 -10.800731 0.0025042455 0.010174945 0.00015814232 -0.0028203512 -10.800731 0 1037300 -10.800731 -10.800731 0.00096617873 0.0006607898 0.0006748188 0.0015629276 -10.800731 0 Loop time of 2.4049 on 1 procs for 391 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 = -10.8001004807 -10.8007310334 -10.8007310334 Force two-norm initial, final = 0.100808 5.36175e-06 Force max component initial, final = 0.0983446 4.11307e-06 Final line search alpha, max atom move = 1 4.11307e-06 Iterations, force evaluations = 391 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.12 | 2.12 | 2.12 | 0.0 | 88.15 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 1.30 Comm | 0.051585 | 0.051585 | 0.051585 | 0.0 | 2.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.021114 | 0.021114 | 0.021114 | 0.0 | 0.88 Other | | 0.181 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1037300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037300 -10.794392 -10.794392 9.8676934 -3.4294693 0.4710975 32.561452 -10.794392 0 1037400 -10.794874 -10.794874 -0.05835853 -0.39297108 -0.077153332 0.29504882 -10.794874 0 1037500 -10.794875 -10.794875 -0.0052008505 0.008090061 -0.012017829 -0.011674783 -10.794875 0 1037600 -10.794875 -10.794875 -0.0022465362 -0.012234496 0.0027367322 0.0027581553 -10.794875 0 1037700 -10.794875 -10.794875 -0.0015452421 -0.0041027754 0.0010134985 -0.0015464495 -10.794875 0 1037800 -10.794875 -10.794875 -0.0002534257 -0.0004807041 -4.1018919e-05 -0.00023855407 -10.794875 0 1037804 -10.794875 -10.794875 -5.4325036e-05 4.9769932e-05 -0.00016419312 -4.8551918e-05 -10.794875 0 Loop time of 3.08563 on 1 procs for 504 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 = -10.7943922517 -10.7948746765 -10.7948746765 Force two-norm initial, final = 0.087997 4.83467e-07 Force max component initial, final = 0.0857359 4.325e-07 Final line search alpha, max atom move = 1 4.325e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4539 | 2.4539 | 2.4539 | 0.0 | 79.53 Neigh | 0.072076 | 0.072076 | 0.072076 | 0.0 | 2.34 Comm | 0.092023 | 0.092023 | 0.092023 | 0.0 | 2.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.4665 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1037804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037804 -10.789705 -10.789705 8.0234425 -3.3536667 0.37219073 27.051803 -10.789705 0 1037900 -10.790037 -10.790037 0.37897967 -2.2641656 1.8058021 1.5953025 -10.790037 0 1038000 -10.790044 -10.790044 0.047688669 -0.21837971 0.2281588 0.13328692 -10.790044 0 1038100 -10.790044 -10.790044 0.014696001 0.013000091 0.011499563 0.01958835 -10.790044 0 1038163 -10.790044 -10.790044 -2.239378e-06 0.00020236439 1.8718973e-05 -0.0002278015 -10.790044 0 Loop time of 2.21357 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7897054859 -10.790044162 -10.790044162 Force two-norm initial, final = 0.0732756 2.00637e-06 Force max component initial, final = 0.0712612 6.00081e-07 Final line search alpha, max atom move = 1 6.00081e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 87.29 Neigh | 0.052807 | 0.052807 | 0.052807 | 0.0 | 2.39 Comm | 0.087056 | 0.087056 | 0.087056 | 0.0 | 3.93 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.03 Other | | 0.1407 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1038163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038163 -10.785981 -10.785981 6.2250088 -2.9432754 0.24935485 21.368947 -10.785981 0 1038200 -10.786189 -10.786189 0.1624825 0.076300446 0.20534143 0.20580562 -10.786189 0 1038300 -10.786199 -10.786199 0.085089817 0.1563817 0.0095707372 0.089317014 -10.786199 0 1038400 -10.786199 -10.786199 0.011373491 -0.00049496461 -0.002397913 0.037013352 -10.786199 0 1038500 -10.786199 -10.786199 0.033834836 0.010834838 0.0073528262 0.083316844 -10.786199 0 1038600 -10.786199 -10.786199 -0.045931913 -0.05712054 -0.024458565 -0.056216633 -10.786199 0 1038700 -10.786199 -10.786199 -0.0002245418 -0.00058185296 -0.00018658983 9.4817404e-05 -10.786199 0 1038800 -10.786199 -10.786199 0.00011894343 0.00013871258 -0.00045821613 0.00067633383 -10.786199 0 1038869 -10.786199 -10.786199 -1.6083088e-08 1.3948717e-08 -1.0787267e-07 4.5674693e-08 -10.786199 0 Loop time of 4.24398 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7859813059 -10.7861987067 -10.7861987067 Force two-norm initial, final = 0.0580129 1.23804e-08 Force max component initial, final = 0.0563128 3.27343e-09 Final line search alpha, max atom move = 0.5 1.63671e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5925 | 3.5925 | 3.5925 | 0.0 | 84.65 Neigh | 0.0053916 | 0.0053916 | 0.0053916 | 0.0 | 0.13 Comm | 0.24188 | 0.24188 | 0.24188 | 0.0 | 5.70 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.01774 | 0.01774 | 0.01774 | 0.0 | 0.42 Other | | 0.3862 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 1038869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038869 -10.783165 -10.783165 4.6126681 -2.2483632 0.12656394 15.959803 -10.783165 0 1038900 -10.783277 -10.783277 -0.34901868 0.023807381 0.048726581 -1.11959 -10.783277 0 1039000 -10.78329 -10.78329 0.038188312 0.0047673666 0.056352511 0.053445059 -10.78329 0 1039100 -10.783291 -10.783291 -0.0040556084 -0.0081987304 -0.007130265 0.0031621703 -10.783291 0 1039200 -10.783291 -10.783291 -0.0043676252 -0.0039376945 -0.008488236 -0.00067694513 -10.783291 0 1039300 -10.783291 -10.783291 -0.00014090155 0.00028947541 -0.00036621328 -0.00034596677 -10.783291 0 1039400 -10.783291 -10.783291 8.0232301e-06 -6.1504273e-05 4.0632076e-05 4.4941887e-05 -10.783291 0 1039500 -10.783291 -10.783291 -4.0530081e-08 1.2566795e-07 -1.0600354e-07 -1.4125465e-07 -10.783291 0 1039501 -10.783291 -10.783291 -2.4710714e-07 -1.0932457e-06 -4.8993332e-08 4.0091762e-07 -10.783291 0 Loop time of 3.75796 on 1 procs for 632 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 = -10.7831654735 -10.7832909188 -10.7832909188 Force two-norm initial, final = 0.0433712 3.27622e-09 Force max component initial, final = 0.0420713 2.88264e-09 Final line search alpha, max atom move = 1 2.88264e-09 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2722 | 3.2722 | 3.2722 | 0.0 | 87.07 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.63 Comm | 0.18116 | 0.18116 | 0.18116 | 0.0 | 4.82 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.03 Other | | 0.2794 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1039501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039501 -10.781223 -10.781223 3.1941065 -1.3146441 0.097074938 10.799889 -10.781223 0 1039600 -10.781283 -10.781283 0.0008085836 -0.0069935299 -0.0083194747 0.017738755 -10.781283 0 1039700 -10.781283 -10.781283 -0.021454284 0.044816873 -0.082024382 -0.027155344 -10.781283 0 1039800 -10.781283 -10.781283 0.004411716 -0.0028153299 -0.0011894195 0.017239897 -10.781283 0 1039900 -10.781283 -10.781283 0.00040543739 0.0018050176 -0.00028510375 -0.00030360173 -10.781283 0 1040000 -10.781283 -10.781283 6.7440502e-05 9.8785137e-06 9.1400609e-05 0.00010104238 -10.781283 0 1040100 -10.781283 -10.781283 0.00014894127 0.00021894562 -4.4017354e-05 0.00027189554 -10.781283 0 1040200 -10.781283 -10.781283 1.0818327e-05 -4.5616668e-06 3.9339387e-05 -2.3227389e-06 -10.781283 0 1040208 -10.781283 -10.781283 -1.9796878e-07 1.7539271e-08 -1.4848352e-07 -4.6296209e-07 -10.781283 0 Loop time of 4.19599 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7812226382 -10.7812827956 -10.7812827956 Force two-norm initial, final = 0.029308 3.79648e-08 Force max component initial, final = 0.0284761 8.00638e-09 Final line search alpha, max atom move = 0.5 4.00319e-09 Iterations, force evaluations = 707 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6228 | 3.6228 | 3.6228 | 0.0 | 86.34 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.54 Comm | 0.065754 | 0.065754 | 0.065754 | 0.0 | 1.57 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.03 Other | | 0.4833 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1040208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040208 -10.780136 -10.780136 1.8497587 -0.43297408 0.12213302 5.8601171 -10.780136 0 1040300 -10.780155 -10.780155 -0.029756129 -0.021587954 -0.0600572 -0.0076232345 -10.780155 0 1040400 -10.780156 -10.780156 -0.0018598534 -0.0054509593 0.0038049996 -0.0039336005 -10.780156 0 1040500 -10.780156 -10.780156 0.0013104454 0.00055727707 0.0023508984 0.0010231609 -10.780156 0 1040563 -10.780156 -10.780156 5.5987759e-07 4.9730864e-06 2.9596679e-06 -6.2531216e-06 -10.780156 0 Loop time of 2.15015 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7801360802 -10.7801555265 -10.7801555265 Force two-norm initial, final = 0.0158712 2.41724e-07 Force max component initial, final = 0.015454 5.41432e-08 Final line search alpha, max atom move = 0.5 2.70716e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8825 | 1.8825 | 1.8825 | 0.0 | 87.55 Neigh | 0.023534 | 0.023534 | 0.023534 | 0.0 | 1.09 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 5.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.1157 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 1040563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040563 -10.779911 -10.779911 0.26700413 -0.19468232 0.058988071 0.93670666 -10.779911 0 1040600 -10.779913 -10.779913 0.03745297 0.093576416 0.0027806363 0.016001858 -10.779913 0 1040700 -10.779913 -10.779913 0.0059117388 0.014931664 -0.0027906219 0.005594174 -10.779913 0 1040800 -10.779913 -10.779913 0.0026214687 0.0050979504 0.0055952642 -0.0028288084 -10.779913 0 1040900 -10.779913 -10.779913 0.00025861394 -0.00026421049 0.00040962427 0.00063042804 -10.779913 0 1041000 -10.779913 -10.779913 2.9646987e-05 3.4239035e-05 3.4454912e-05 2.0247015e-05 -10.779913 0 1041100 -10.779913 -10.779913 -2.8129268e-06 -1.3325591e-07 -4.9927996e-06 -3.3127248e-06 -10.779913 0 1041110 -10.779913 -10.779913 -3.8250415e-06 -2.4573231e-06 -1.0642001e-05 1.6241995e-06 -10.779913 0 Loop time of 3.27621 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 = -10.7799113194 -10.7799129832 -10.7799129832 Force two-norm initial, final = 0.00272734 2.92357e-08 Force max component initial, final = 0.00247047 2.80675e-08 Final line search alpha, max atom move = 1 2.80675e-08 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.748 | 2.748 | 2.748 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092528 | 0.092528 | 0.092528 | 0.0 | 2.82 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.4344 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041110 -10.780552 -10.780552 -1.3782461 -0.2237428 -0.024295093 -3.8867004 -10.780552 0 1041200 -10.78056 -10.78056 -0.02773532 -0.084391458 -0.035340499 0.036525996 -10.78056 0 1041300 -10.78056 -10.78056 -0.012873467 0.0045095776 -0.048613287 0.0054833094 -10.78056 0 1041400 -10.78056 -10.78056 -0.00092152539 0.00010809651 -0.00044676672 -0.0024259059 -10.78056 0 1041500 -10.78056 -10.78056 8.2405532e-05 -7.3385896e-05 -9.3798411e-05 0.0004144009 -10.78056 0 1041572 -10.78056 -10.78056 0.00021256175 0.00071468899 0.00073807212 -0.00081507585 -10.78056 0 Loop time of 2.75981 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 = -10.7805519139 -10.7805597307 -10.7805597307 Force two-norm initial, final = 0.0104665 3.47915e-06 Force max component initial, final = 0.0102509 2.14969e-06 Final line search alpha, max atom move = 1 2.14969e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2716 | 2.2716 | 2.2716 | 0.0 | 82.31 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.78 Comm | 0.13863 | 0.13863 | 0.13863 | 0.0 | 5.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.77 Other | | 0.3066 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041572 -10.782044 -10.782044 -2.6897803 0.3244011 -0.050147289 -8.3435948 -10.782044 0 1041600 -10.782076 -10.782076 0.21879185 0.3723048 0.14993267 0.13413807 -10.782076 0 1041700 -10.782079 -10.782079 -0.078372903 -0.19375187 -0.057765533 0.016398698 -10.782079 0 1041800 -10.782079 -10.782079 -0.051508533 -0.0067360142 -0.099953215 -0.047836371 -10.782079 0 1041900 -10.782079 -10.782079 -0.043559194 -0.090174088 -0.0052960334 -0.03520746 -10.782079 0 1042000 -10.782079 -10.782079 -0.032209085 -0.033531788 -0.027155761 -0.035939707 -10.782079 0 1042100 -10.782079 -10.782079 -0.016948672 -0.017124875 -0.019404591 -0.014316548 -10.782079 0 1042200 -10.782079 -10.782079 -0.0090038549 -0.011738078 -0.011961005 -0.0033124815 -10.782079 0 1042300 -10.782079 -10.782079 0.0032812168 0.00080002595 0.0057123958 0.0033312288 -10.782079 0 1042400 -10.782079 -10.782079 0.00020475892 0.00016776164 0.0003252576 0.00012125751 -10.782079 0 1042500 -10.782079 -10.782079 0.00014537598 0.00026585609 -9.8327203e-05 0.00026859906 -10.782079 0 1042600 -10.782079 -10.782079 2.4668936e-05 6.7425903e-06 6.350198e-05 3.7622372e-06 -10.782079 0 1042629 -10.782079 -10.782079 6.3594607e-09 -8.7178977e-07 -1.1027034e-06 1.9935715e-06 -10.782079 0 Loop time of 6.29669 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.782043663 -10.7820793112 -10.7820793112 Force two-norm initial, final = 0.0224566 3.6426e-08 Force max component initial, final = 0.0220042 6.79528e-09 Final line search alpha, max atom move = 0.5 3.39764e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5144 | 5.5144 | 5.5144 | 0.0 | 87.58 Neigh | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.02 Comm | 0.29399 | 0.29399 | 0.29399 | 0.0 | 4.67 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Modify | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.03 Other | | 0.4847 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042629 -10.784389 -10.784389 -3.6953636 1.3975785 0.0035334131 -12.487203 -10.784389 0 1042700 -10.784469 -10.784469 0.1989218 0.077942493 0.51278716 0.0060357374 -10.784469 0 1042800 -10.784471 -10.784471 0.011172428 -0.055220201 -0.058368744 0.14710623 -10.784471 0 1042900 -10.784471 -10.784471 -0.00077011845 -0.009921154 -0.011902755 0.019513553 -10.784471 0 1043000 -10.784471 -10.784471 0.0014450032 0.0018006449 0.0010844482 0.0014499165 -10.784471 0 1043100 -10.784471 -10.784471 -0.0031783285 -0.0048315328 -0.0023313052 -0.0023721476 -10.784471 0 1043104 -10.784471 -10.784471 4.8889059e-05 -0.00014906319 -9.2209225e-05 0.00038793959 -10.784471 0 Loop time of 2.85064 on 1 procs for 475 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 = -10.784389059 -10.7844713118 -10.7844713118 Force two-norm initial, final = 0.0338057 1.32498e-06 Force max component initial, final = 0.0329275 1.02295e-06 Final line search alpha, max atom move = 1 1.02295e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4128 | 2.4128 | 2.4128 | 0.0 | 84.64 Neigh | 0.037962 | 0.037962 | 0.037962 | 0.0 | 1.33 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 3.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.03 Other | | 0.2879 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1043104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043104 -10.787609 -10.787609 -4.7723355 2.3094067 -0.043463733 -16.582949 -10.787609 0 1043200 -10.787757 -10.787757 0.096483033 0.049400339 0.13959878 0.10044998 -10.787757 0 1043300 -10.787758 -10.787758 0.046363442 0.055860313 0.078414958 0.0048150543 -10.787758 0 1043400 -10.787758 -10.787758 0.0024859659 -0.025331796 -0.0018670776 0.034656772 -10.787758 0 1043500 -10.787758 -10.787758 3.0434891e-05 0.00060322249 0.00028860291 -0.00080052073 -10.787758 0 1043600 -10.787758 -10.787758 -3.0450461e-05 -0.00014780655 -0.0001361524 0.00019260757 -10.787758 0 1043700 -10.787758 -10.787758 4.8316639e-08 1.3345955e-07 2.0907357e-07 -1.975832e-07 -10.787758 0 1043763 -10.787758 -10.787758 -9.6414757e-09 5.3758345e-09 1.1902133e-08 -4.6202394e-08 -10.787758 0 Loop time of 3.95995 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7876091245 -10.7877581256 -10.7877581256 Force two-norm initial, final = 0.0450548 2.39219e-10 Force max component initial, final = 0.0437189 1.21807e-10 Final line search alpha, max atom move = 1 1.21807e-10 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2755 | 3.2755 | 3.2755 | 0.0 | 82.71 Neigh | 0.062423 | 0.062423 | 0.062423 | 0.0 | 1.58 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 3.07 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.55 Other | | 0.4786 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 1043763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043763 -10.791742 -10.791742 -6.0123971 2.9473759 -0.15923202 -20.825335 -10.791742 0 1043800 -10.791969 -10.791969 0.92708309 0.87605193 -0.21544534 2.1206427 -10.791969 0 1043900 -10.79198 -10.79198 0.16189409 0.27254486 0.12503134 0.088106083 -10.79198 0 1044000 -10.79198 -10.79198 0.10506184 0.10508606 0.068857857 0.14124161 -10.79198 0 1044100 -10.791981 -10.791981 0.057529775 0.027831716 0.067129691 0.077627918 -10.791981 0 1044200 -10.791981 -10.791981 0.067865038 0.0097324153 0.077933799 0.1159289 -10.791981 0 1044300 -10.791981 -10.791981 -0.0015027303 -0.0025005049 -0.00084388151 -0.0011638046 -10.791981 0 1044380 -10.791981 -10.791981 -0.00027665234 -0.00040650705 -0.00039594599 -2.750397e-05 -10.791981 0 Loop time of 3.71052 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 = -10.7917418685 -10.7919807839 -10.7919807839 Force two-norm initial, final = 0.0565917 1.67773e-06 Force max component initial, final = 0.0548891 1.07102e-06 Final line search alpha, max atom move = 1 1.07102e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0539 | 3.0539 | 3.0539 | 0.0 | 82.30 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.70 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 4.98 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.4445 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1044380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044380 -10.796832 -10.796832 -7.4833909 3.1455905 -0.31164721 -25.284116 -10.796832 0 1044400 -10.797138 -10.797138 -1.3048033 -5.5188386 1.9817304 -0.37730174 -10.797138 0 1044500 -10.797186 -10.797186 0.099527599 0.04020601 0.099309045 0.15906774 -10.797186 0 1044600 -10.797186 -10.797186 -0.040063235 -0.015883674 -0.045434495 -0.058871537 -10.797186 0 1044700 -10.797186 -10.797186 3.1574769e-05 -0.0043566123 -5.7051957e-05 0.0045083886 -10.797186 0 1044800 -10.797186 -10.797186 -0.001400323 -0.0013298272 -0.0013980471 -0.0014730948 -10.797186 0 1044861 -10.797186 -10.797186 -0.0003597118 -0.00045784455 -0.00022604313 -0.00039524772 -10.797186 0 Loop time of 2.96832 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 = -10.796831745 -10.7971862333 -10.7971862333 Force two-norm initial, final = 0.0685298 2.08473e-06 Force max component initial, final = 0.0666193 1.20578e-06 Final line search alpha, max atom move = 1 1.20578e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.531 | 2.531 | 2.531 | 0.0 | 85.27 Neigh | 0.032246 | 0.032246 | 0.032246 | 0.0 | 1.09 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 4.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.03 Other | | 0.284 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1044861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044861 -10.80291 -10.80291 -8.9968647 2.9209392 -0.43504516 -29.476488 -10.80291 0 1044900 -10.803361 -10.803361 -0.53767112 -1.3176205 -0.18465745 -0.11073544 -10.803361 0 1045000 -10.803383 -10.803383 0.071357741 0.85724379 -0.37574652 -0.26742405 -10.803383 0 1045100 -10.803389 -10.803389 0.26477745 0.53319248 -0.0078869731 0.26902685 -10.803389 0 1045200 -10.803392 -10.803392 -0.19802938 -0.37464651 -0.51530476 0.29586314 -10.803392 0 1045300 -10.803394 -10.803394 0.0088983602 -0.016104831 0.019543552 0.023256361 -10.803394 0 1045400 -10.803394 -10.803394 0.0021759963 0.00082068605 0.0029449097 0.002762393 -10.803394 0 1045500 -10.803394 -10.803394 2.6733361e-05 8.0639559e-05 3.4593454e-05 -3.503293e-05 -10.803394 0 1045564 -10.803394 -10.803394 4.3803179e-06 1.9963721e-05 5.7179435e-06 -1.2540711e-05 -10.803394 0 Loop time of 4.35812 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 = -10.8029103312 -10.8033943797 -10.8033943797 Force two-norm initial, final = 0.079655 9.53498e-08 Force max component initial, final = 0.0776341 5.25507e-08 Final line search alpha, max atom move = 1 5.25507e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6557 | 3.6557 | 3.6557 | 0.0 | 83.88 Neigh | 0.11299 | 0.11299 | 0.11299 | 0.0 | 2.59 Comm | 0.1774 | 0.1774 | 0.1774 | 0.0 | 4.07 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.03 Other | | 0.4104 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 36 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 : 1045564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045564 -10.809916 -10.809916 -10.150296 2.6309505 -0.36708069 -32.714757 -10.809916 0 1045600 -10.810469 -10.810469 -2.0976519 -10.118372 -1.6934929 5.5189094 -10.810469 0 1045700 -10.810516 -10.810516 0.12524597 0.27993835 -0.58221263 0.67801218 -10.810516 0 1045800 -10.810519 -10.810519 0.011938694 0.21444011 0.27410279 -0.45272682 -10.810519 0 1045900 -10.810519 -10.810519 0.11528802 -0.038352137 0.34755574 0.036660456 -10.810519 0 1046000 -10.810519 -10.810519 0.0075233124 0.019285638 0.0033579205 -7.362136e-05 -10.810519 0 1046100 -10.810519 -10.810519 0.00026068958 -0.0071744574 -0.0052482493 0.013204775 -10.810519 0 1046200 -10.810519 -10.810519 -0.0051445098 -0.0060864654 0.0027220478 -0.012069112 -10.810519 0 1046300 -10.810519 -10.810519 -0.0038633699 -0.0050477649 -0.010307103 0.0037647585 -10.810519 0 1046340 -10.810519 -10.810519 0.00014071497 0.00016448472 0.00026388021 -6.2200221e-06 -10.810519 0 Loop time of 4.80197 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8099157978 -10.8105194341 -10.8105194341 Force two-norm initial, final = 0.088267 1.20022e-06 Force max component initial, final = 0.0861225 6.94366e-07 Final line search alpha, max atom move = 1 6.94366e-07 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.078 | 4.078 | 4.078 | 0.0 | 84.92 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 3.18 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 2.73 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.03 Other | | 0.4385 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 41 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 : 1046340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046340 -10.817661 -10.817661 -10.798002 2.3613788 -0.064282473 -34.691101 -10.817661 0 1046400 -10.818307 -10.818307 0.20666755 -3.0067794 2.1379716 1.4888105 -10.818307 0 1046500 -10.818351 -10.818351 0.13903949 0.22714269 0.1031256 0.086850167 -10.818351 0 1046600 -10.818351 -10.818351 -0.13442536 -0.23318674 -0.066714539 -0.10337479 -10.818351 0 1046700 -10.818351 -10.818351 0.034166287 0.065076371 -0.0073648409 0.044787332 -10.818351 0 1046800 -10.818351 -10.818351 -0.027498878 -0.01259335 -0.039221675 -0.030681609 -10.818351 0 1046900 -10.818351 -10.818351 0.026079088 0.045507558 0.014983617 0.017746089 -10.818351 0 1047000 -10.818351 -10.818351 -0.0054947026 -0.011815823 -0.010091477 0.0054231921 -10.818351 0 1047100 -10.818351 -10.818351 1.3908953e-05 -4.2078309e-05 -8.8145808e-05 0.00017195097 -10.818351 0 1047138 -10.818351 -10.818351 6.090236e-06 -0.0006216463 -0.00032312213 0.00096303914 -10.818351 0 Loop time of 5.03578 on 1 procs for 798 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 = -10.8176605156 -10.8183513628 -10.8183513628 Force two-norm initial, final = 0.0935375 3.14128e-06 Force max component initial, final = 0.0912787 2.53408e-06 Final line search alpha, max atom move = 1 2.53408e-06 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3127 | 4.3127 | 4.3127 | 0.0 | 85.64 Neigh | 0.1104 | 0.1104 | 0.1104 | 0.0 | 2.19 Comm | 0.12879 | 0.12879 | 0.12879 | 0.0 | 2.56 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.03 Other | | 0.482 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 61 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 : 1047138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047138 -10.825811 -10.825811 -11.002585 1.6431184 0.46023092 -35.111104 -10.825811 0 1047200 -10.826517 -10.826517 -0.34078448 1.0836898 -2.6240943 0.51805104 -10.826517 0 1047300 -10.82653 -10.82653 0.11931433 0.15898522 -0.053716106 0.25267387 -10.82653 0 1047400 -10.826531 -10.826531 0.0090065335 -0.0019970357 0.032148902 -0.003132266 -10.826531 0 1047500 -10.826531 -10.826531 -0.034980622 0.0057526185 -0.070830995 -0.03986349 -10.826531 0 1047600 -10.826531 -10.826531 -0.0011956698 -0.0014798232 -0.00095197354 -0.0011552126 -10.826531 0 1047700 -10.826531 -10.826531 -0.0012492123 -0.00034968388 -0.00058755405 -0.0028103989 -10.826531 0 1047749 -10.826531 -10.826531 -3.0390933e-05 0.00037713851 -0.00038903624 -7.9275072e-05 -10.826531 0 Loop time of 3.8175 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 = -10.8258106564 -10.8265314828 -10.8265314828 Force two-norm initial, final = 0.0945988 1.58158e-06 Force max component initial, final = 0.0923354 1.02263e-06 Final line search alpha, max atom move = 1 1.02263e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2039 | 3.2039 | 3.2039 | 0.0 | 83.93 Neigh | 0.09489 | 0.09489 | 0.09489 | 0.0 | 2.49 Comm | 0.080372 | 0.080372 | 0.080372 | 0.0 | 2.11 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.56 Other | | 0.4167 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047749 -10.833851 -10.833851 -10.64985 0.37422355 1.1799933 -33.503768 -10.833851 0 1047800 -10.834456 -10.834456 -0.33913126 -0.21436172 2.049575 -2.852607 -10.834456 0 1047900 -10.834497 -10.834497 -0.52030414 -1.057101 0.65489806 -1.1587095 -10.834497 0 1048000 -10.834508 -10.834508 -0.058571741 -0.43008798 0.059790139 0.19458262 -10.834508 0 1048100 -10.834512 -10.834512 -0.15764059 -0.15401694 -0.14226747 -0.17663737 -10.834512 0 1048200 -10.834515 -10.834515 -0.010695846 -0.015489889 -0.025471823 0.008874172 -10.834515 0 1048300 -10.834515 -10.834515 -0.034079427 -0.029362922 -0.049005551 -0.023869808 -10.834515 0 1048400 -10.834515 -10.834515 -0.0099323545 -0.012365673 -0.0075988098 -0.0098325809 -10.834515 0 1048500 -10.834515 -10.834515 1.6327054e-07 0.00082866901 1.4563532e-05 -0.00084274273 -10.834515 0 1048561 -10.834515 -10.834515 5.6111355e-05 3.2266197e-05 0.00014638264 -1.0314769e-05 -10.834515 0 Loop time of 5.03677 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 = -10.8338508092 -10.8345150461 -10.8345150461 Force two-norm initial, final = 0.0902493 4.16807e-07 Force max component initial, final = 0.0880632 3.84592e-07 Final line search alpha, max atom move = 1 3.84592e-07 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2338 | 4.2338 | 4.2338 | 0.0 | 84.06 Neigh | 0.15662 | 0.15662 | 0.15662 | 0.0 | 3.11 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 2.63 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.03 Other | | 0.512 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1048561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048561 -10.841052 -10.841052 -9.3044797 -1.2162463 2.342526 -29.039719 -10.841052 0 1048600 -10.841517 -10.841517 -0.12840065 -0.85562296 -2.2958121 2.7662331 -10.841517 0 1048700 -10.841547 -10.841547 -0.36022759 -0.010485952 -0.032285344 -1.0379115 -10.841547 0 1048800 -10.841554 -10.841554 0.17239428 0.12611833 0.3083258 0.082738697 -10.841554 0 1048900 -10.841555 -10.841555 -0.037136406 -0.079139951 0.054291735 -0.086561003 -10.841555 0 1049000 -10.841555 -10.841555 0.00054829468 0.00045981894 0.00048042755 0.00070463757 -10.841555 0 1049100 -10.841555 -10.841555 3.7928996e-07 2.3798551e-06 1.6708357e-07 -1.4090688e-06 -10.841555 0 1049106 -10.841555 -10.841555 -1.2694251e-06 -3.01846e-06 -2.7437733e-06 1.953958e-06 -10.841555 0 Loop time of 3.3688 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8410520905 -10.8415546562 -10.8415546562 Force two-norm initial, final = 0.0785105 1.32529e-08 Force max component initial, final = 0.0762935 7.92626e-09 Final line search alpha, max atom move = 0.5 3.96313e-09 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8933 | 2.8933 | 2.8933 | 0.0 | 85.89 Neigh | 0.052632 | 0.052632 | 0.052632 | 0.0 | 1.56 Comm | 0.13033 | 0.13033 | 0.13033 | 0.0 | 3.87 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.03 Other | | 0.2912 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049106 -10.84654 -10.84654 -6.8974816 -3.1028578 3.8674183 -21.457005 -10.84654 0 1049200 -10.846808 -10.846808 0.43221644 0.46404632 0.72989327 0.10270972 -10.846808 0 1049300 -10.846817 -10.846817 0.14177045 -0.025491947 0.11958057 0.33122274 -10.846817 0 1049400 -10.846817 -10.846817 0.023544357 0.037921944 -0.024044642 0.056755769 -10.846817 0 1049500 -10.846817 -10.846817 0.0030726628 0.0056459312 0.0012885425 0.0022835146 -10.846817 0 1049600 -10.846817 -10.846817 1.8899364e-06 -5.7553604e-05 5.743533e-05 5.7880828e-06 -10.846817 0 1049700 -10.846817 -10.846817 8.0051666e-06 1.7631957e-06 1.3902113e-05 8.3501908e-06 -10.846817 0 1049800 -10.846817 -10.846817 8.4169042e-07 -2.4438846e-06 3.882402e-06 1.0865539e-06 -10.846817 0 1049900 -10.846817 -10.846817 -8.3347947e-08 -1.8458228e-07 -4.1515868e-08 -2.3945695e-08 -10.846817 0 1050000 -10.846817 -10.846817 -2.3742099e-08 -1.4333252e-08 -4.1525931e-08 -1.5367112e-08 -10.846817 0 1050100 -10.846817 -10.846817 -1.1869363e-10 -1.0257413e-09 7.7204184e-10 -1.0238143e-10 -10.846817 0 1050114 -10.846817 -10.846817 -8.356362e-11 6.6183908e-11 -6.2542944e-10 3.0855467e-10 -10.846817 0 Loop time of 6.15137 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8465397435 -10.8468171096 -10.8468171096 Force two-norm initial, final = 0.0592747 1.8493e-12 Force max component initial, final = 0.05635 1.64192e-12 Final line search alpha, max atom move = 1 1.64192e-12 Iterations, force evaluations = 1008 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2172 | 5.2172 | 5.2172 | 0.0 | 84.81 Neigh | 0.069373 | 0.069373 | 0.069373 | 0.0 | 1.13 Comm | 0.24856 | 0.24856 | 0.24856 | 0.0 | 4.04 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.03 Other | | 0.614 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1050114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050114 -10.84957 -10.84957 -3.6640696 -5.0642438 5.5278862 -11.455851 -10.84957 0 1050200 -10.849653 -10.849653 0.55594883 -0.014171181 1.3208873 0.36113039 -10.849653 0 1050300 -10.849654 -10.849654 0.019035928 -0.036679728 0.02521649 0.068571021 -10.849654 0 1050400 -10.849654 -10.849654 -0.016065046 0.03388366 -0.051951228 -0.03012757 -10.849654 0 1050500 -10.849654 -10.849654 -0.0011039675 0.00056306908 -0.0050980835 0.0012231119 -10.849654 0 1050600 -10.849654 -10.849654 0.0002346064 0.00010476224 7.3345104e-05 0.00052571185 -10.849654 0 1050601 -10.849654 -10.849654 -0.00041378024 -0.00060190095 -0.00087070112 0.00023126135 -10.849654 0 Loop time of 2.96635 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 = -10.8495696016 -10.8496537752 -10.8496537752 Force two-norm initial, final = 0.0366683 2.85024e-06 Force max component initial, final = 0.0300769 2.28537e-06 Final line search alpha, max atom move = 1 2.28537e-06 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5572 | 2.5572 | 2.5572 | 0.0 | 86.21 Neigh | 0.0032439 | 0.0032439 | 0.0032439 | 0.0 | 0.11 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 1.96 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.03 Other | | 0.3466 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1050601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050601 -10.84986 -10.84986 -0.11438362 -6.7608785 7.0030705 -0.58534295 -10.84986 0 1050700 -10.849868 -10.849868 -0.1115989 -0.080802241 -0.13001846 -0.123976 -10.849868 0 1050800 -10.849868 -10.849868 0.0001825664 -0.0012596231 0.00023801367 0.0015693086 -10.849868 0 1050900 -10.849868 -10.849868 0.0024488011 0.0014415427 0.0030948304 0.0028100301 -10.849868 0 1050976 -10.849868 -10.849868 2.6827456e-06 5.1010992e-06 -9.6803472e-07 3.9151723e-06 -10.849868 0 Loop time of 2.24345 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8498599518 -10.8498682491 -10.8498682491 Force two-norm initial, final = 0.025668 2.66531e-07 Force max component initial, final = 0.0183837 5.68822e-08 Final line search alpha, max atom move = 0.5 2.84411e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9978 | 1.9978 | 1.9978 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070225 | 0.070225 | 0.070225 | 0.0 | 3.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.1747 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1050976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050976 -10.847736 -10.847736 3.041243 -7.9196327 7.9347972 9.1085644 -10.847736 0 1051000 -10.847784 -10.847784 0.20762609 0.15045139 0.041190959 0.43123593 -10.847784 0 1051100 -10.847788 -10.847788 0.057091283 -0.034555413 0.13916157 0.066667688 -10.847788 0 1051200 -10.847788 -10.847788 -0.030024152 0.067366318 -0.083388388 -0.074050386 -10.847788 0 1051300 -10.847789 -10.847789 -0.021817542 -0.023916573 -0.065985539 0.024449486 -10.847789 0 1051400 -10.847789 -10.847789 -0.017330987 -0.019514727 -0.014983051 -0.017495183 -10.847789 0 1051500 -10.847789 -10.847789 0.00073551568 -0.0012601416 0.0010699595 0.0023967292 -10.847789 0 1051600 -10.847789 -10.847789 0.00041989639 0.00029461925 0.00010773213 0.00085733779 -10.847789 0 1051684 -10.847789 -10.847789 -0.00088538025 -0.00087812385 -0.00086791381 -0.00091010308 -10.847789 0 Loop time of 4.26838 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 = -10.8477364052 -10.8477886896 -10.8477886896 Force two-norm initial, final = 0.0383454 4.03506e-06 Force max component initial, final = 0.0239107 2.38901e-06 Final line search alpha, max atom move = 1 2.38901e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6711 | 3.6711 | 3.6711 | 0.0 | 86.01 Neigh | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.50 Comm | 0.065837 | 0.065837 | 0.065837 | 0.0 | 1.54 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.03 Other | | 0.5084 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051684 -10.843952 -10.843952 5.3362354 -8.377659 8.1331741 16.253191 -10.843952 0 1051700 -10.844074 -10.844074 2.2771906 5.3749058 4.2508819 -2.7942159 -10.844074 0 1051800 -10.844094 -10.844094 -0.041734855 0.046564015 -1.0736448 0.90187625 -10.844094 0 1051900 -10.844096 -10.844096 0.087616864 0.18358803 0.045297735 0.03396483 -10.844096 0 1052000 -10.844097 -10.844097 -0.079132195 -0.16990769 -0.016472349 -0.051016547 -10.844097 0 1052100 -10.844097 -10.844097 0.00028666859 0.00641431 -0.0015082957 -0.0040460085 -10.844097 0 1052200 -10.844097 -10.844097 -0.011606619 -0.009358818 -0.014850532 -0.010610508 -10.844097 0 1052300 -10.844097 -10.844097 -8.9285909e-05 -0.00024564555 -5.8026204e-05 3.5814027e-05 -10.844097 0 1052395 -10.844097 -10.844097 -2.9598423e-07 2.0963932e-06 1.6126718e-06 -4.5970177e-06 -10.844097 0 Loop time of 4.33028 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8439518234 -10.8440972619 -10.8440972619 Force two-norm initial, final = 0.0534596 2.77458e-08 Force max component initial, final = 0.0426705 1.20681e-08 Final line search alpha, max atom move = 0.5 6.03405e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6107 | 3.6107 | 3.6107 | 0.0 | 83.38 Neigh | 0.04847 | 0.04847 | 0.04847 | 0.0 | 1.12 Comm | 0.18072 | 0.18072 | 0.18072 | 0.0 | 4.17 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.03 Other | | 0.4887 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1052395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052395 -10.839362 -10.839362 6.4302102 -8.5321781 7.6275639 20.195245 -10.839362 0 1052400 -10.839504 -10.839504 -8.6377423 -13.62332 -0.34292799 -11.946979 -10.839504 0 1052500 -10.839573 -10.839573 -0.31678705 0.33810949 -0.78684266 -0.50162798 -10.839573 0 1052600 -10.839576 -10.839576 -0.12017712 -0.31096204 -0.008749841 -0.040819472 -10.839576 0 1052700 -10.839577 -10.839577 -0.034443752 -0.092139329 -0.027540715 0.016348788 -10.839577 0 1052800 -10.839577 -10.839577 0.036242259 0.029126913 0.031797235 0.04780263 -10.839577 0 1052900 -10.839577 -10.839577 -0.0037935151 -0.002958189 -0.005626654 -0.0027957022 -10.839577 0 1052965 -10.839577 -10.839577 -0.00012643153 9.7949349e-05 -0.00077164937 0.00029440542 -10.839577 0 Loop time of 3.4599 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8393621359 -10.8395766039 -10.8395766039 Force two-norm initial, final = 0.0621397 2.75901e-06 Force max component initial, final = 0.0530299 2.02644e-06 Final line search alpha, max atom move = 1 2.02644e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.939 | 2.939 | 2.939 | 0.0 | 84.95 Neigh | 0.046201 | 0.046201 | 0.046201 | 0.0 | 1.34 Comm | 0.077706 | 0.077706 | 0.077706 | 0.0 | 2.25 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.03 Other | | 0.3956 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052965 -10.834695 -10.834695 6.6444393 -7.9616149 6.7459239 21.149009 -10.834695 0 1053000 -10.834905 -10.834905 -0.94924172 -0.41959808 -0.81738128 -1.6107458 -10.834905 0 1053100 -10.834925 -10.834925 -0.61829027 -0.92460608 -0.85097267 -0.079292064 -10.834925 0 1053200 -10.834925 -10.834925 -0.030721981 0.029842284 0.012947221 -0.13495545 -10.834925 0 1053300 -10.834925 -10.834925 0.029608381 0.029601371 0.019867694 0.039356077 -10.834925 0 1053400 -10.834925 -10.834925 -0.0024658356 -0.0035854135 -0.0027212745 -0.0010908188 -10.834925 0 1053500 -10.834925 -10.834925 -0.002591072 -0.0012704542 -0.0010660566 -0.0054367052 -10.834925 0 1053570 -10.834925 -10.834925 -4.1126634e-05 -0.00049837688 -0.00011669207 0.00049168905 -10.834925 0 Loop time of 3.7112 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 = -10.8346948153 -10.8349249954 -10.8349249954 Force two-norm initial, final = 0.0631939 2.60399e-06 Force max component initial, final = 0.0555475 1.30954e-06 Final line search alpha, max atom move = 1 1.30954e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1208 | 3.1208 | 3.1208 | 0.0 | 84.09 Neigh | 0.069935 | 0.069935 | 0.069935 | 0.0 | 1.88 Comm | 0.079288 | 0.079288 | 0.079288 | 0.0 | 2.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.03 Other | | 0.4398 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1053570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053570 -10.830464 -10.830464 6.1537431 -6.9156957 5.6132194 19.763706 -10.830464 0 1053600 -10.830651 -10.830651 -2.2848583 -0.19017979 -5.1361172 -1.5282778 -10.830651 0 1053700 -10.83066 -10.83066 0.09563305 0.09637618 -0.043384121 0.23390709 -10.83066 0 1053800 -10.830662 -10.830662 0.049073581 0.026649189 0.12304877 -0.0024772192 -10.830662 0 1053900 -10.830663 -10.830663 0.22610749 0.2100485 0.3378797 0.13039427 -10.830663 0 1054000 -10.830663 -10.830663 0.0067004775 0.0059022676 0.017522963 -0.0033237981 -10.830663 0 1054100 -10.830663 -10.830663 -0.0018658852 -0.001978632 -0.0083177029 0.0046986794 -10.830663 0 1054200 -10.830663 -10.830663 -0.0004187933 0.0015197691 -0.001499976 -0.001276173 -10.830663 0 1054247 -10.830663 -10.830663 -0.00017930217 -0.00028720856 -9.5279351e-05 -0.00015541861 -10.830663 0 Loop time of 4.0732 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8304636007 -10.8306630872 -10.8306630872 Force two-norm initial, final = 0.0581202 9.53375e-07 Force max component initial, final = 0.0519221 7.54821e-07 Final line search alpha, max atom move = 1 7.54821e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4084 | 3.4084 | 3.4084 | 0.0 | 83.68 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.52 Comm | 0.081422 | 0.081422 | 0.081422 | 0.0 | 2.00 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.53 Other | | 0.5403 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1054247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054247 -10.826987 -10.826987 5.2422616 -5.4721589 4.3571735 16.84177 -10.826987 0 1054300 -10.82713 -10.82713 -0.056697595 0.015888308 -0.064884427 -0.12109667 -10.82713 0 1054400 -10.827131 -10.827131 -0.083404496 0.038746685 -0.12059009 -0.16837008 -10.827131 0 1054500 -10.827131 -10.827131 0.011172323 -0.009917907 -0.031378416 0.074813292 -10.827131 0 1054600 -10.827131 -10.827131 0.00040205333 0.00075350429 0.004781866 -0.0043292103 -10.827131 0 1054700 -10.827131 -10.827131 6.6695835e-05 1.9303841e-05 2.0730321e-05 0.00016005334 -10.827131 0 1054800 -10.827131 -10.827131 9.2206871e-05 0.00010046933 0.0001233084 5.284288e-05 -10.827131 0 1054900 -10.827131 -10.827131 2.7514049e-06 1.2738381e-05 1.9925434e-06 -6.4767101e-06 -10.827131 0 1054952 -10.827131 -10.827131 -2.2339713e-09 -4.3852149e-08 1.7030015e-08 2.012022e-08 -10.827131 0 Loop time of 4.24473 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8269869824 -10.8271314065 -10.8271314065 Force two-norm initial, final = 0.0489125 1.67878e-10 Force max component initial, final = 0.0442564 1.15269e-10 Final line search alpha, max atom move = 0.5 5.76345e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6759 | 3.6759 | 3.6759 | 0.0 | 86.60 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.51 Comm | 0.17183 | 0.17183 | 0.17183 | 0.0 | 4.05 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.03 Other | | 0.3736 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1054952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054952 -10.824425 -10.824425 4.0239868 -3.7897232 3.0943061 12.767377 -10.824425 0 1055000 -10.824506 -10.824506 -0.26625863 -0.36169097 0.0012847028 -0.43836961 -10.824506 0 1055100 -10.82451 -10.82451 0.017224982 0.06930969 0.14336098 -0.16099573 -10.82451 0 1055200 -10.82451 -10.82451 -0.0063550769 -0.053689788 0.030674299 0.0039502582 -10.82451 0 1055300 -10.82451 -10.82451 -0.026861613 -0.09430913 0.040159789 -0.026435498 -10.82451 0 1055400 -10.82451 -10.82451 -0.0034454654 -0.0031078108 0.0018674724 -0.0090960579 -10.82451 0 1055500 -10.82451 -10.82451 -0.0099096134 -0.014690952 -0.0068629157 -0.008174972 -10.82451 0 1055600 -10.82451 -10.82451 0.00010548851 0.0018387976 -0.0045845243 0.0030621923 -10.82451 0 1055640 -10.82451 -10.82451 0.001898901 0.0031611771 0.00084725962 0.0016882664 -10.82451 0 Loop time of 4.16695 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.824425417 -10.8245102005 -10.8245102005 Force two-norm initial, final = 0.0367058 9.71333e-06 Force max component initial, final = 0.0335569 8.31049e-06 Final line search alpha, max atom move = 1 8.31049e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5056 | 3.5056 | 3.5056 | 0.0 | 84.13 Neigh | 0.046469 | 0.046469 | 0.046469 | 0.0 | 1.12 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 3.44 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.03 Other | | 0.4702 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1055640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055640 -10.822831 -10.822831 2.4670266 -2.4023279 1.9126 7.8908078 -10.822831 0 1055700 -10.822866 -10.822866 0.037770163 -0.028236624 0.16859028 -0.027043166 -10.822866 0 1055800 -10.822867 -10.822867 -0.00056476424 -0.060067833 0.039886845 0.018486696 -10.822867 0 1055900 -10.822867 -10.822867 -0.013220955 -0.0021132522 -9.4349955e-06 -0.037540178 -10.822867 0 1056000 -10.822867 -10.822867 -9.3193737e-05 -0.00070905145 -0.00052683212 0.00095630235 -10.822867 0 1056100 -10.822867 -10.822867 0.00013004701 -0.00045974494 0.00071925805 0.00013062793 -10.822867 0 1056200 -10.822867 -10.822867 -0.00037885648 -0.00055876167 -0.00011834496 -0.0004594628 -10.822867 0 1056300 -10.822867 -10.822867 -8.5870102e-05 -0.00037945367 0.00025866501 -0.00013682164 -10.822867 0 1056344 -10.822867 -10.822867 -1.1054111e-05 -3.7511193e-05 1.1468408e-05 -7.1195473e-06 -10.822867 0 Loop time of 4.21605 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8228314208 -10.8228667512 -10.8228667512 Force two-norm initial, final = 0.0227829 2.54354e-07 Force max component initial, final = 0.0207431 9.8622e-08 Final line search alpha, max atom move = 0.5 4.9311e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6983 | 3.6983 | 3.6983 | 0.0 | 87.72 Neigh | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 0.08 Comm | 0.12297 | 0.12297 | 0.12297 | 0.0 | 2.92 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.03 Other | | 0.3897 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1056344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056344 -10.822204 -10.822204 0.81329601 -1.23994 0.7715806 2.9082474 -10.822204 0 1056400 -10.82221 -10.82221 0.2016571 0.36511786 0.078468521 0.16138493 -10.82221 0 1056500 -10.82221 -10.82221 0.0077170545 0.015281136 0.0044836699 0.0033863577 -10.82221 0 1056600 -10.82221 -10.82221 0.0015530361 -0.0018187914 0.0036258424 0.0028520574 -10.82221 0 1056640 -10.82221 -10.82221 0.00055791381 0.0017248717 -0.0003892564 0.00033812611 -10.82221 0 Loop time of 1.79715 on 1 procs for 296 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8222038429 -10.822210481 -10.822210481 Force two-norm initial, final = 0.00882875 5.4123e-06 Force max component initial, final = 0.00764591 4.53501e-06 Final line search alpha, max atom move = 1 4.53501e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 88.67 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 0.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.03 Other | | 0.1912 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1056640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056640 -10.822546 -10.822546 -0.6750496 -0.002388392 -0.30043393 -1.7223265 -10.822546 0 1056700 -10.822548 -10.822548 -0.016238466 -0.098067052 0.090537892 -0.041186239 -10.822548 0 1056800 -10.822548 -10.822548 -0.019253256 -0.037480423 -0.017728157 -0.0025511888 -10.822548 0 1056900 -10.822548 -10.822548 -0.0084157989 -0.0030863185 -0.016430324 -0.0057307541 -10.822548 0 1057000 -10.822548 -10.822548 -0.00019144656 0.0018121273 0.0012516664 -0.0036381334 -10.822548 0 1057014 -10.822548 -10.822548 0.0019898677 0.0016797739 0.0019246455 0.0023651839 -10.822548 0 Loop time of 2.23548 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 = -10.8225459369 -10.8225477947 -10.8225477947 Force two-norm initial, final = 0.00470786 9.17962e-06 Force max component initial, final = 0.00452824 6.2184e-06 Final line search alpha, max atom move = 1 6.2184e-06 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8668 | 1.8668 | 1.8668 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 4.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.03 Other | | 0.2774 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057014 -10.82385 -10.82385 -2.0292707 1.3235396 -1.3350356 -6.0763161 -10.82385 0 1057100 -10.823868 -10.823868 -0.059421484 -0.087409409 -0.071850583 -0.019004459 -10.823868 0 1057200 -10.823868 -10.823868 -0.057543355 -0.015596784 -0.038980837 -0.11805244 -10.823868 0 1057300 -10.823868 -10.823868 0.0042152041 0.040858706 0.013850469 -0.042063563 -10.823868 0 1057400 -10.823868 -10.823868 0.0025575866 0.0025386286 0.0022353607 0.0028987704 -10.823868 0 1057500 -10.823868 -10.823868 0.0009182591 0.00025971976 0.00046138383 0.0020336737 -10.823868 0 1057600 -10.823868 -10.823868 6.1607214e-06 -2.0772326e-05 -1.1948001e-05 5.1202492e-05 -10.823868 0 1057700 -10.823868 -10.823868 -1.7168586e-07 -3.9899584e-07 -4.8478519e-07 3.6872345e-07 -10.823868 0 1057730 -10.823868 -10.823868 1.2386521e-09 -5.8875456e-08 -4.0882842e-08 1.0347425e-07 -10.823868 0 Loop time of 4.2885 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8238495606 -10.8238684912 -10.8238684912 Force two-norm initial, final = 0.0170608 5.54811e-10 Force max component initial, final = 0.0159751 2.72044e-10 Final line search alpha, max atom move = 0.5 1.36022e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7014 | 3.7014 | 3.7014 | 0.0 | 86.31 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.05 Comm | 0.098752 | 0.098752 | 0.098752 | 0.0 | 2.30 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.48 Modify | 0.017763 | 0.017763 | 0.017763 | 0.0 | 0.41 Other | | 0.4478 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1057730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057730 -10.826094 -10.826094 -3.2250273 2.7853278 -2.3654344 -10.094975 -10.826094 0 1057800 -10.826148 -10.826148 -0.046712844 -0.88599856 -0.11453673 0.86039675 -10.826148 0 1057900 -10.826148 -10.826148 -0.027214511 0.013576436 0.0081705888 -0.10339056 -10.826148 0 1058000 -10.826148 -10.826148 0.0017057046 0.002926208 0.0037696101 -0.0015787043 -10.826148 0 1058100 -10.826148 -10.826148 -0.0010044145 -0.0015912973 -0.00091264017 -0.00050930609 -10.826148 0 1058200 -10.826148 -10.826148 0.00017167933 0.00011287305 0.00028763403 0.0001145309 -10.826148 0 1058232 -10.826148 -10.826148 -5.0546863e-06 -9.1706747e-06 2.4411104e-06 -8.4344947e-06 -10.826148 0 Loop time of 3.01643 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 = -10.8260939119 -10.8261484353 -10.8261484353 Force two-norm initial, final = 0.028814 3.40003e-08 Force max component initial, final = 0.0265382 2.4104e-08 Final line search alpha, max atom move = 1 2.4104e-08 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6201 | 2.6201 | 2.6201 | 0.0 | 86.86 Neigh | 0.025843 | 0.025843 | 0.025843 | 0.0 | 0.86 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 3.97 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.2495 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058232 -10.829231 -10.829231 -4.1873286 4.4687022 -3.3864598 -13.644228 -10.829231 0 1058300 -10.829332 -10.829332 0.1480703 0.043189142 0.32104983 0.07997194 -10.829332 0 1058400 -10.829333 -10.829333 0.010355767 -0.013194541 0.015740067 0.028521776 -10.829333 0 1058500 -10.829333 -10.829333 -0.0079080551 -0.02272931 0.0010538892 -0.0020487442 -10.829333 0 1058600 -10.829333 -10.829333 4.2781528e-05 0.00091872353 0.00031193628 -0.0011023152 -10.829333 0 1058700 -10.829333 -10.829333 8.7778719e-05 0.0001609989 9.5267617e-05 7.0696362e-06 -10.829333 0 1058731 -10.829333 -10.829333 -2.0224925e-05 3.2419863e-05 -5.0559868e-05 -4.2534771e-05 -10.829333 0 Loop time of 3.02379 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 = -10.8292307175 -10.8293334141 -10.8293334141 Force two-norm initial, final = 0.0395858 1.93787e-07 Force max component initial, final = 0.0358638 1.32878e-07 Final line search alpha, max atom move = 1 1.32878e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5738 | 2.5738 | 2.5738 | 0.0 | 85.12 Neigh | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.86 Comm | 0.07927 | 0.07927 | 0.07927 | 0.0 | 2.62 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.01731 | 0.01731 | 0.01731 | 0.0 | 0.57 Other | | 0.3273 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1058731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058731 -10.833142 -10.833142 -5.0891086 5.8875488 -4.4782293 -16.676645 -10.833142 0 1058800 -10.833295 -10.833295 0.054460491 0.68336571 -0.33434903 -0.1856352 -10.833295 0 1058900 -10.833298 -10.833298 0.014210759 -0.016976569 0.042559652 0.017049192 -10.833298 0 1059000 -10.833298 -10.833298 -0.0414062 -0.064005492 -0.011386878 -0.048826229 -10.833298 0 1059100 -10.833298 -10.833298 -0.0066991676 -0.0019003851 -0.011655489 -0.0065416291 -10.833298 0 1059200 -10.833298 -10.833298 -0.00031345567 -0.0032994401 0.0016759593 0.00068311381 -10.833298 0 1059300 -10.833298 -10.833298 0.0027542523 0.0031380571 0.0027056789 0.002419021 -10.833298 0 1059400 -10.833298 -10.833298 1.6629375e-05 -7.2056741e-06 3.5565699e-05 2.15281e-05 -10.833298 0 1059437 -10.833298 -10.833298 -4.3813605e-08 1.0765635e-08 -2.7057551e-08 -1.151489e-07 -10.833298 0 Loop time of 4.23893 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8331420706 -10.8332983176 -10.8332983176 Force two-norm initial, final = 0.0489377 2.04467e-08 Force max component initial, final = 0.0438268 4.57344e-09 Final line search alpha, max atom move = 0.5 2.28672e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7309 | 3.7309 | 3.7309 | 0.0 | 88.02 Neigh | 0.066749 | 0.066749 | 0.066749 | 0.0 | 1.57 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 3.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.03 Other | | 0.2918 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1059437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059437 -10.837608 -10.837608 -5.8334341 6.8018059 -5.5263133 -18.775795 -10.837608 0 1059500 -10.837806 -10.837806 0.20401316 -0.37735362 0.70398674 0.28540636 -10.837806 0 1059600 -10.837809 -10.837809 0.071640273 0.13458999 0.15391655 -0.073585719 -10.837809 0 1059700 -10.837809 -10.837809 0.0013986877 0.0093195756 -0.0025606271 -0.0025628855 -10.837809 0 1059792 -10.837809 -10.837809 -3.7760571e-08 -6.7935479e-07 -1.7800356e-06 2.3461087e-06 -10.837809 0 Loop time of 2.16845 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8376080631 -10.8378085291 -10.8378085291 Force two-norm initial, final = 0.0555583 1.21689e-07 Force max component initial, final = 0.0493329 2.39492e-08 Final line search alpha, max atom move = 0.5 1.19746e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 81.62 Neigh | 0.064616 | 0.064616 | 0.064616 | 0.0 | 2.98 Comm | 0.074408 | 0.074408 | 0.074408 | 0.0 | 3.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.03 Other | | 0.2586 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1059792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059792 -10.842259 -10.842259 -6.0248439 7.5531568 -6.4097701 -19.217919 -10.842259 0 1059800 -10.842405 -10.842405 0.68303364 0.6729805 0.74955495 0.62656549 -10.842405 0 1059900 -10.842466 -10.842466 -0.28598001 0.24464107 -0.31852524 -0.78405586 -10.842466 0 1060000 -10.84247 -10.84247 -0.28016831 -0.26898236 -0.48552336 -0.08599921 -10.84247 0 1060100 -10.842471 -10.842471 0.21046176 0.36567057 0.16500339 0.10071133 -10.842471 0 1060200 -10.842472 -10.842472 -0.086065861 -0.01099438 -0.0050664223 -0.24213678 -10.842472 0 1060300 -10.842473 -10.842473 -0.01260936 -0.028319986 -0.024034106 0.014526013 -10.842473 0 1060400 -10.842473 -10.842473 -0.00071171957 0.00025476237 0.00053586257 -0.0029257836 -10.842473 0 1060500 -10.842473 -10.842473 -7.0570201e-05 0.00050893993 -0.00099454887 0.00027389833 -10.842473 0 1060528 -10.842473 -10.842473 -6.6727613e-07 -3.3461602e-06 3.7003578e-06 -2.356026e-06 -10.842473 0 Loop time of 4.40851 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8422594261 -10.842472532 -10.842472532 Force two-norm initial, final = 0.0579307 1.03238e-07 Force max component initial, final = 0.0504826 1.93916e-08 Final line search alpha, max atom move = 0.5 9.69582e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7628 | 3.7628 | 3.7628 | 0.0 | 85.35 Neigh | 0.048711 | 0.048711 | 0.048711 | 0.0 | 1.10 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 3.20 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.03 Other | | 0.4543 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 15 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 : 1060528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060528 -10.846538 -10.846538 -5.6792473 7.6766295 -7.166777 -17.547594 -10.846538 0 1060600 -10.846712 -10.846712 -0.094658808 -0.51230478 0.08292964 0.14539872 -10.846712 0 1060700 -10.846717 -10.846717 -0.20301252 -0.14106458 -0.33350741 -0.13446556 -10.846717 0 1060800 -10.846717 -10.846717 -0.017961111 0.067125442 -0.031388516 -0.08962026 -10.846717 0 1060900 -10.846718 -10.846718 -0.029548362 -0.011031764 -0.05760309 -0.020010232 -10.846718 0 1061000 -10.846718 -10.846718 0.0045693308 -0.0040869497 -0.006845363 0.024640305 -10.846718 0 1061100 -10.846718 -10.846718 0.003355295 0.0019002274 0.0067979778 0.0013676799 -10.846718 0 1061200 -10.846718 -10.846718 -5.8779985e-05 0.00055044029 0.00011166315 -0.00083844339 -10.846718 0 1061300 -10.846718 -10.846718 -0.00093038187 -0.0007420005 8.1966603e-05 -0.0021311117 -10.846718 0 1061400 -10.846718 -10.846718 -5.2111718e-06 -2.2140172e-06 -4.934892e-06 -8.4846063e-06 -10.846718 0 1061500 -10.846718 -10.846718 -7.1968383e-08 -1.864414e-07 -6.3467771e-09 -2.311697e-08 -10.846718 0 1061559 -10.846718 -10.846718 1.320753e-07 2.4189293e-07 9.7721141e-08 5.6611816e-08 -10.846718 0 Loop time of 6.15245 on 1 procs for 1031 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 = -10.84653765 -10.8467176207 -10.8467176207 Force two-norm initial, final = 0.0547196 7.01993e-10 Force max component initial, final = 0.0460839 6.34987e-10 Final line search alpha, max atom move = 1 6.34987e-10 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2223 | 5.2223 | 5.2223 | 0.0 | 84.88 Neigh | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.35 Comm | 0.23236 | 0.23236 | 0.23236 | 0.0 | 3.78 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.03 Other | | 0.6738 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1061559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061559 -10.849711 -10.849711 -4.3441151 7.5938807 -7.5875296 -13.038696 -10.849711 0 1061600 -10.849806 -10.849806 0.78514972 0.81206126 0.050340231 1.4930477 -10.849806 0 1061700 -10.849812 -10.849812 0.067431618 0.030640779 0.044897397 0.12675668 -10.849812 0 1061800 -10.849813 -10.849813 0.0028262607 -0.0068411014 -0.023264576 0.03858446 -10.849813 0 1061900 -10.849813 -10.849813 -0.023893986 -0.024848391 -0.021910491 -0.024923075 -10.849813 0 1062000 -10.849813 -10.849813 -0.0090714777 -0.010259618 -0.0054094793 -0.011545336 -10.849813 0 1062100 -10.849813 -10.849813 0.0013175301 0.0051753631 0.0013327145 -0.0025554873 -10.849813 0 1062200 -10.849813 -10.849813 0.0010733212 -2.3701226e-05 0.00085571407 0.0023879508 -10.849813 0 1062265 -10.849813 -10.849813 -1.2500541e-06 1.926018e-07 -3.2647695e-06 -6.7799469e-07 -10.849813 0 Loop time of 4.2429 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8497107908 -10.8498126606 -10.8498126606 Force two-norm initial, final = 0.0450319 2.36255e-07 Force max component initial, final = 0.0342351 4.40143e-08 Final line search alpha, max atom move = 0.5 2.20072e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6383 | 3.6383 | 3.6383 | 0.0 | 85.75 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.58 Comm | 0.16384 | 0.16384 | 0.16384 | 0.0 | 3.86 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.03 Other | | 0.4144 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062265 -10.85096 -10.85096 -1.7718342 7.267714 -7.3760643 -5.2071523 -10.85096 0 1062300 -10.850982 -10.850982 -0.0066726393 0.36439951 0.23540492 -0.61982234 -10.850982 0 1062400 -10.850983 -10.850983 -0.0061506626 0.00058551884 -0.00087477338 -0.018162733 -10.850983 0 1062500 -10.850983 -10.850983 0.0011345157 0.00080996402 0.00067854528 0.0019150378 -10.850983 0 1062600 -10.850983 -10.850983 -4.0265242e-05 -7.2241651e-06 -6.4506684e-06 -0.00010712089 -10.850983 0 1062630 -10.850983 -10.850983 2.1724508e-07 -3.8036443e-06 3.9063575e-06 5.4902208e-07 -10.850983 0 Loop time of 2.19249 on 1 procs for 365 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8509603651 -10.8509828201 -10.8509828201 Force two-norm initial, final = 0.0306219 4.36686e-08 Force max component initial, final = 0.0193639 1.02563e-08 Final line search alpha, max atom move = 0.5 5.12814e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7938 | 1.7938 | 1.7938 | 0.0 | 81.82 Neigh | 0.022632 | 0.022632 | 0.022632 | 0.0 | 1.03 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 5.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.03 Other | | 0.2599 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1062630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062630 -10.849619 -10.849619 1.7226714 6.2945844 -6.5241842 5.3976141 -10.849619 0 1062700 -10.849643 -10.849643 -0.3139506 -0.32418256 -0.25445017 -0.36321907 -10.849643 0 1062800 -10.849643 -10.849643 0.10526431 -0.030918468 0.1744502 0.1722612 -10.849643 0 1062900 -10.849643 -10.849643 0.012515788 -0.0053917799 0.020051225 0.022887918 -10.849643 0 1063000 -10.849643 -10.849643 -6.55418e-05 -0.0063146448 0.0032132226 0.0029047968 -10.849643 0 1063100 -10.849643 -10.849643 0.0079604267 0.0052794111 0.0010277691 0.0175741 -10.849643 0 1063180 -10.849643 -10.849643 -2.3006049e-08 4.5926005e-06 -9.6133242e-06 4.9517055e-06 -10.849643 0 Loop time of 3.30262 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 = -10.8496191252 -10.8496434634 -10.8496434634 Force two-norm initial, final = 0.0279702 5.11816e-08 Force max component initial, final = 0.0171264 2.52411e-08 Final line search alpha, max atom move = 1 2.52411e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9252 | 2.9252 | 2.9252 | 0.0 | 88.57 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.72 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 3.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.2389 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1063180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063180 -10.845503 -10.845503 5.5944284 4.6750217 -5.1681064 17.27637 -10.845503 0 1063200 -10.845648 -10.845648 2.615009 2.7377886 2.3318286 2.7754099 -10.845648 0 1063300 -10.845666 -10.845666 0.039783762 0.022249117 -0.094911925 0.19201409 -10.845666 0 1063400 -10.845666 -10.845666 0.007643999 -0.00294854 0.025776248 0.00010428852 -10.845666 0 1063500 -10.845666 -10.845666 0.0020228165 0.0013082781 0.0057631217 -0.0010029504 -10.845666 0 1063600 -10.845666 -10.845666 -0.0018597598 0.0033645868 -0.0057196891 -0.003224177 -10.845666 0 1063700 -10.845666 -10.845666 -0.00014585109 -0.00037220504 0.00013921405 -0.00020456228 -10.845666 0 1063800 -10.845666 -10.845666 -3.8627588e-05 -8.5862467e-06 -5.6313929e-05 -5.0982588e-05 -10.845666 0 1063891 -10.845666 -10.845666 9.3841603e-08 -3.6499643e-06 4.3412033e-06 -4.0971426e-07 -10.845666 0 Loop time of 4.2881 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8455028243 -10.8456662834 -10.8456662834 Force two-norm initial, final = 0.0500556 1.91475e-08 Force max component initial, final = 0.0453542 1.14e-08 Final line search alpha, max atom move = 0.5 5.70002e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6415 | 3.6415 | 3.6415 | 0.0 | 84.92 Neigh | 0.069939 | 0.069939 | 0.069939 | 0.0 | 1.63 Comm | 0.17648 | 0.17648 | 0.17648 | 0.0 | 4.12 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.51 Other | | 0.3782 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1063891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063891 -10.839054 -10.839054 9.0748529 2.6275252 -3.5899214 28.186955 -10.839054 0 1063900 -10.839377 -10.839377 4.7716873 2.955438 0.79287416 10.56675 -10.839377 0 1064000 -10.839457 -10.839457 0.19522613 0.76798312 0.197076 -0.37938074 -10.839457 0 1064100 -10.839457 -10.839457 0.017795784 0.023983117 0.013526705 0.015877529 -10.839457 0 1064200 -10.839457 -10.839457 0.018030657 0.0087636179 0.015145324 0.030183028 -10.839457 0 1064246 -10.839457 -10.839457 1.8802827e-07 -3.7960321e-07 1.0887177e-06 -1.4502962e-07 -10.839457 0 Loop time of 2.18752 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8390539569 -10.8394573526 -10.8394573526 Force two-norm initial, final = 0.076828 3.97687e-07 Force max component initial, final = 0.0740111 8.04784e-08 Final line search alpha, max atom move = 0.5 4.02392e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8517 | 1.8517 | 1.8517 | 0.0 | 84.65 Neigh | 0.050422 | 0.050422 | 0.050422 | 0.0 | 2.30 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 5.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.1731 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1064246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064246 -10.831135 -10.831135 11.575787 0.55111285 -2.0985467 36.274794 -10.831135 0 1064300 -10.831763 -10.831763 -0.8219547 2.0621476 -2.1571548 -2.3708569 -10.831763 0 1064400 -10.831774 -10.831774 -0.15212739 -0.053859487 -0.19324603 -0.20927665 -10.831774 0 1064500 -10.831774 -10.831774 0.006867672 0.029635881 0.0017729023 -0.010805767 -10.831774 0 1064600 -10.831774 -10.831774 -0.00010818208 -0.00028171659 -0.00021330403 0.00017047438 -10.831774 0 1064700 -10.831774 -10.831774 -0.001003695 -0.0024884111 -0.00037429966 -0.00014837418 -10.831774 0 1064731 -10.831774 -10.831774 0.00061520119 0.00087616635 -0.00068206027 0.0016514975 -10.831774 0 Loop time of 2.94191 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8311352044 -10.8317742571 -10.8317742571 Force two-norm initial, final = 0.0978417 5.28686e-06 Force max component initial, final = 0.0952776 4.33727e-06 Final line search alpha, max atom move = 1 4.33727e-06 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5712 | 2.5712 | 2.5712 | 0.0 | 87.40 Neigh | 0.05044 | 0.05044 | 0.05044 | 0.0 | 1.71 Comm | 0.074942 | 0.074942 | 0.074942 | 0.0 | 2.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.03 Other | | 0.2442 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1064731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064731 -10.822665 -10.822665 12.962461 -1.1343945 -0.91706705 40.938844 -10.822665 0 1064800 -10.823435 -10.823435 1.9912379 2.3163683 1.4704716 2.1868737 -10.823435 0 1064900 -10.823451 -10.823451 -0.037743063 -0.016270705 -0.049262101 -0.047696383 -10.823451 0 1065000 -10.823452 -10.823452 0.027648918 0.042570256 0.016340365 0.024036133 -10.823452 0 1065100 -10.823452 -10.823452 9.4080245e-06 -2.0022704e-05 2.2453864e-05 2.5792913e-05 -10.823452 0 1065119 -10.823452 -10.823452 9.8687634e-05 7.9096245e-05 0.00022310438 -6.1377225e-06 -10.823452 0 Loop time of 2.40236 on 1 procs for 388 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 = -10.8226650903 -10.8234515973 -10.8234515973 Force two-norm initial, final = 0.110242 7.11768e-07 Force max component initial, final = 0.107573 5.86498e-07 Final line search alpha, max atom move = 0.5 2.93249e-07 Iterations, force evaluations = 388 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0619 | 2.0619 | 2.0619 | 0.0 | 85.83 Neigh | 0.095478 | 0.095478 | 0.095478 | 0.0 | 3.97 Comm | 0.055595 | 0.055595 | 0.055595 | 0.0 | 2.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.1885 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1065119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065119 -10.814376 -10.814376 13.277634 -2.3091701 -0.1623688 42.304441 -10.814376 0 1065200 -10.815178 -10.815178 -0.10662502 0.82274775 -0.38177724 -0.76084559 -10.815178 0 1065300 -10.815194 -10.815194 -0.041477588 0.0076306145 -0.072652168 -0.059411212 -10.815194 0 1065400 -10.815195 -10.815195 -0.017400976 -0.0011962015 0.00045617107 -0.051462897 -10.815195 0 1065500 -10.815195 -10.815195 2.5108917e-05 -0.00042684437 0.00037025539 0.00013191572 -10.815195 0 1065600 -10.815195 -10.815195 1.2433833e-05 1.8391779e-06 1.8750225e-05 1.6712095e-05 -10.815195 0 1065621 -10.815195 -10.815195 -6.8463972e-07 4.9300956e-06 -4.0441797e-06 -2.939835e-06 -10.815195 0 Loop time of 3.06017 on 1 procs for 502 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8143762348 -10.8151950827 -10.8151950827 Force two-norm initial, final = 0.113945 5.87474e-08 Force max component initial, final = 0.111215 1.29694e-08 Final line search alpha, max atom move = 1 1.29694e-08 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3231 | 2.3231 | 2.3231 | 0.0 | 75.91 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 1.45 Comm | 0.25496 | 0.25496 | 0.25496 | 0.0 | 8.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.70 Other | | 0.4162 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1065621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065621 -10.806745 -10.806745 12.778409 -2.8560362 0.27451029 40.916752 -10.806745 0 1065700 -10.807496 -10.807496 -0.37445654 -0.12334618 -0.78245098 -0.21757245 -10.807496 0 1065800 -10.8075 -10.8075 0.054520568 0.082329951 0.13878231 -0.05755056 -10.8075 0 1065900 -10.8075 -10.8075 -0.00097920756 -0.093189888 0.015594042 0.074658224 -10.8075 0 1066000 -10.807501 -10.807501 -0.00024990393 -0.0021732702 -0.0013128157 0.0027363741 -10.807501 0 1066100 -10.807501 -10.807501 0.0039852004 0.01045912 0.001774538 -0.000278057 -10.807501 0 1066200 -10.807501 -10.807501 1.9696042e-05 2.8342525e-05 -9.4043326e-05 0.00012478893 -10.807501 0 1066300 -10.807501 -10.807501 -2.4871165e-06 -1.7600152e-06 -2.921487e-06 -2.7798475e-06 -10.807501 0 1066327 -10.807501 -10.807501 4.5201632e-08 4.2750781e-08 5.2236992e-08 4.0617122e-08 -10.807501 0 Loop time of 4.30694 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8067453299 -10.8075007651 -10.8075007651 Force two-norm initial, final = 0.110257 8.415e-10 Force max component initial, final = 0.107624 1.66324e-10 Final line search alpha, max atom move = 0.5 8.31622e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6064 | 3.6064 | 3.6064 | 0.0 | 83.73 Neigh | 0.075183 | 0.075183 | 0.075183 | 0.0 | 1.75 Comm | 0.25831 | 0.25831 | 0.25831 | 0.0 | 6.00 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.51 Other | | 0.3451 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1066327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066327 -10.80956 -10.80956 -3.1048063 -0.5989117 1.403014 -10.118521 -10.80956 0 1066400 -10.809612 -10.809612 -0.037496856 -0.43974734 0.21404292 0.11321386 -10.809612 0 1066500 -10.809614 -10.809614 0.26986508 0.28663038 0.022058449 0.50090642 -10.809614 0 1066600 -10.809615 -10.809615 -0.074649605 -0.21903015 -0.0058375431 0.00091888015 -10.809615 0 1066700 -10.809615 -10.809615 -0.012674911 -0.08886465 -0.05414125 0.10498117 -10.809615 0 1066800 -10.809615 -10.809615 -0.0013914324 -0.0041165178 0.003172361 -0.0032301405 -10.809615 0 1066900 -10.809615 -10.809615 -0.00018308028 1.4616408e-05 -0.00010017694 -0.00046368029 -10.809615 0 1066960 -10.809615 -10.809615 -3.464257e-06 -1.475379e-05 -3.168716e-05 3.6048179e-05 -10.809615 0 Loop time of 3.79309 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8095602423 -10.8096148252 -10.8096148252 Force two-norm initial, final = 0.0275242 1.386e-07 Force max component initial, final = 0.0266291 9.48699e-08 Final line search alpha, max atom move = 1 9.48699e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2682 | 3.2682 | 3.2682 | 0.0 | 86.16 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.65 Comm | 0.15723 | 0.15723 | 0.15723 | 0.0 | 4.15 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.57 Other | | 0.3212 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1066960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066960 -10.802194 -10.802194 11.385674 -3.3856714 0.82404216 36.71865 -10.802194 0 1067000 -10.802772 -10.802772 -2.2574529 -2.3485143 -2.5948031 -1.8290411 -10.802772 0 1067100 -10.802804 -10.802804 -0.30030375 0.44625308 -1.0927872 -0.2543771 -10.802804 0 1067200 -10.802805 -10.802805 0.10966876 -0.058112643 0.29488034 0.09223859 -10.802805 0 1067300 -10.802806 -10.802806 -0.27615504 -0.25899493 -0.39469274 -0.17477744 -10.802806 0 1067400 -10.802806 -10.802806 0.0065109366 -0.0054005807 -0.0095647011 0.034498092 -10.802806 0 1067500 -10.802806 -10.802806 0.00030733726 0.0014834133 0.00078250411 -0.0013439057 -10.802806 0 1067600 -10.802806 -10.802806 -0.00038868591 -0.00089764779 -0.00021838148 -5.0028456e-05 -10.802806 0 1067676 -10.802806 -10.802806 -1.3020464e-06 5.785072e-07 -2.6713425e-06 -1.8133038e-06 -10.802806 0 Loop time of 4.31258 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8021944931 -10.8028063949 -10.8028063949 Force two-norm initial, final = 0.0991274 6.65459e-08 Force max component initial, final = 0.096619 1.53313e-08 Final line search alpha, max atom move = 0.5 7.66563e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8155 | 3.8155 | 3.8155 | 0.0 | 88.47 Neigh | 0.053623 | 0.053623 | 0.053623 | 0.0 | 1.24 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 2.69 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.03 Other | | 0.3257 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1067676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067676 -10.796475 -10.796475 9.8577385 -3.5051202 0.78842405 32.289912 -10.796475 0 1067700 -10.796898 -10.796898 -0.32638834 -0.75183172 -0.085537334 -0.14179597 -10.796898 0 1067800 -10.79695 -10.79695 0.048505039 0.095141878 0.0025935422 0.047779696 -10.79695 0 1067900 -10.79695 -10.79695 0.021737693 0.041145233 0.037312221 -0.013244376 -10.79695 0 1068000 -10.79695 -10.79695 0.0019797008 0.0034509103 0.0032245824 -0.00073639017 -10.79695 0 1068100 -10.79695 -10.79695 -8.413603e-05 -0.00026049416 -0.0001820502 0.00019013627 -10.79695 0 1068113 -10.79695 -10.79695 -0.00010292762 2.273922e-05 2.2457518e-06 -0.00033376785 -10.79695 0 Loop time of 2.6609 on 1 procs for 437 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 = -10.7964745011 -10.7969502552 -10.7969502552 Force two-norm initial, final = 0.0873043 8.92034e-07 Force max component initial, final = 0.0850078 8.78679e-07 Final line search alpha, max atom move = 1 8.78679e-07 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.245 | 2.245 | 2.245 | 0.0 | 84.37 Neigh | 0.086532 | 0.086532 | 0.086532 | 0.0 | 3.25 Comm | 0.085631 | 0.085631 | 0.085631 | 0.0 | 3.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.03 Other | | 0.2428 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068113 -10.791772 -10.791772 8.1196146 -3.3480207 0.65320337 27.053661 -10.791772 0 1068200 -10.792109 -10.792109 0.93966136 0.096651622 1.4654788 1.2568537 -10.792109 0 1068300 -10.79211 -10.79211 -0.050366631 -0.055677739 0.17913207 -0.27455422 -10.79211 0 1068400 -10.79211 -10.79211 0.018170107 0.20693045 -0.13188766 -0.02053247 -10.79211 0 1068500 -10.79211 -10.79211 -0.033152595 -0.028472829 -0.012820706 -0.05816425 -10.79211 0 1068600 -10.79211 -10.79211 -0.0013193674 -0.0084554088 0.00067497733 0.0038223293 -10.79211 0 1068700 -10.79211 -10.79211 -0.00050340621 0.00030905761 -0.00065126032 -0.0011680159 -10.79211 0 1068734 -10.79211 -10.79211 3.9704555e-05 0.00032938277 -0.00025355163 4.3282526e-05 -10.79211 0 Loop time of 3.81675 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7917717956 -10.7921104995 -10.7921104995 Force two-norm initial, final = 0.0732808 1.17796e-06 Force max component initial, final = 0.0712548 8.67924e-07 Final line search alpha, max atom move = 1 8.67924e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2727 | 3.2727 | 3.2727 | 0.0 | 85.74 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 2.96 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 3.28 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.03 Other | | 0.3043 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1068734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068734 -10.788039 -10.788039 6.2314032 -3.0716049 0.42319018 21.342624 -10.788039 0 1068800 -10.788252 -10.788252 -0.03934424 -0.031352917 -0.0039910803 -0.082688724 -10.788252 0 1068900 -10.788256 -10.788256 0.0012736843 -0.0061096974 -0.014253642 0.024184392 -10.788256 0 1069000 -10.788256 -10.788256 -0.011562786 0.0053665294 0.00061607245 -0.040670958 -10.788256 0 1069100 -10.788256 -10.788256 -0.00091130407 -0.00016192674 0.00041145668 -0.0029834422 -10.788256 0 1069197 -10.788256 -10.788256 1.2997855e-05 -0.00012143974 0.00021375364 -5.3320336e-05 -10.788256 0 Loop time of 2.80353 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.788038922 -10.7882559148 -10.7882559148 Force two-norm initial, final = 0.0579891 7.3967e-07 Force max component initial, final = 0.0562346 5.6336e-07 Final line search alpha, max atom move = 1 5.6336e-07 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2819 | 2.2819 | 2.2819 | 0.0 | 81.39 Neigh | 0.0053527 | 0.0053527 | 0.0053527 | 0.0 | 0.19 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 4.83 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.021288 | 0.021288 | 0.021288 | 0.0 | 0.76 Other | | 0.3595 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1069197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069197 -10.78521 -10.78521 4.524282 -2.4687882 0.20757454 15.83406 -10.78521 0 1069200 -10.785221 -10.785221 4.3483112 1.7892342 -0.51007111 11.76577 -10.785221 0 1069300 -10.785328 -10.785328 0.018354281 0.69439232 0.39613962 -1.0354691 -10.785328 0 1069400 -10.785334 -10.785334 -0.022884087 0.090018981 0.10273751 -0.26140875 -10.785334 0 1069500 -10.785334 -10.785334 0.033610731 0.12434765 -0.0063261941 -0.017189262 -10.785334 0 1069600 -10.785334 -10.785334 -0.0049230074 0.013229842 0.00083580388 -0.028834669 -10.785334 0 1069700 -10.785334 -10.785334 -0.0042409169 0.019617447 -0.027278938 -0.0050612604 -10.785334 0 1069800 -10.785334 -10.785334 0.00014923887 0.00081032733 -0.0065201536 0.0061575429 -10.785334 0 1069900 -10.785334 -10.785334 0.0021957195 -0.00061360151 0.0043140134 0.0028867467 -10.785334 0 1070000 -10.785334 -10.785334 0.0007911179 0.0011505688 0.0010322371 0.00019054773 -10.785334 0 1070100 -10.785334 -10.785334 -1.0536464e-05 -7.9487572e-06 -2.3213738e-05 -4.4689819e-07 -10.785334 0 1070200 -10.785334 -10.785334 6.0187884e-07 3.3437792e-06 -2.3505824e-07 -1.3030845e-06 -10.785334 0 1070232 -10.785334 -10.785334 -4.8864487e-07 3.0948068e-07 3.9515239e-07 -2.1705677e-06 -10.785334 0 Loop time of 6.19687 on 1 procs for 1035 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 = -10.7852101964 -10.7853341882 -10.7853341882 Force two-norm initial, final = 0.043124 7.20469e-09 Force max component initial, final = 0.0417332 5.72085e-09 Final line search alpha, max atom move = 1 5.72085e-09 Iterations, force evaluations = 1035 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2322 | 5.2322 | 5.2322 | 0.0 | 84.43 Neigh | 0.018514 | 0.018514 | 0.018514 | 0.0 | 0.30 Comm | 0.27344 | 0.27344 | 0.27344 | 0.0 | 4.41 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0020592 | 0.0020592 | 0.0020592 | 0.0 | 0.03 Other | | 0.6703 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1070232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070232 -10.783253 -10.783253 3.1286129 -1.4497097 0.15294953 10.682599 -10.783253 0 1070300 -10.783312 -10.783312 0.01958146 -0.059297118 -0.011222516 0.12926401 -10.783312 0 1070400 -10.783313 -10.783313 -0.022316512 -0.091024651 -0.042187981 0.066263097 -10.783313 0 1070500 -10.783313 -10.783313 0.0068201008 0.0049879231 0.0045975336 0.010874846 -10.783313 0 1070600 -10.783313 -10.783313 -0.0006483277 -0.0010094828 0.0015694057 -0.002504906 -10.783313 0 1070700 -10.783313 -10.783313 7.3417776e-05 6.9975027e-05 0.00054154496 -0.00039126666 -10.783313 0 1070800 -10.783313 -10.783313 2.2723074e-05 2.7624423e-05 4.3868032e-05 -3.3232324e-06 -10.783313 0 1070900 -10.783313 -10.783313 2.0742373e-07 2.6101956e-07 1.970116e-07 1.6424004e-07 -10.783313 0 1070938 -10.783313 -10.783313 1.78653e-09 1.6629738e-09 2.0861061e-09 1.6105101e-09 -10.783313 0 Loop time of 4.24238 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7832534384 -10.7833127022 -10.7833127022 Force two-norm initial, final = 0.0290457 2.35101e-10 Force max component initial, final = 0.0281622 6.05801e-11 Final line search alpha, max atom move = 0.5 3.02901e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5452 | 3.5452 | 3.5452 | 0.0 | 83.57 Neigh | 0.003294 | 0.003294 | 0.003294 | 0.0 | 0.08 Comm | 0.1803 | 0.1803 | 0.1803 | 0.0 | 4.25 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.48 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.03 Other | | 0.4917 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14621 Ave neighs/atom = 126.043 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 : 1070938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070938 -10.782162 -10.782162 1.7204311 -0.62932965 0.10401756 5.6866054 -10.782162 0 1071000 -10.78218 -10.78218 0.13149015 -0.027488906 0.082021096 0.33993825 -10.78218 0 1071100 -10.782181 -10.782181 0.026332878 0.05917989 -0.023889121 0.043707865 -10.782181 0 1071200 -10.782181 -10.782181 0.053627221 0.015372515 0.14543706 7.2092843e-05 -10.782181 0 1071300 -10.782181 -10.782181 -0.010806746 -0.011926172 -0.027556434 0.0070623667 -10.782181 0 1071400 -10.782181 -10.782181 -0.00094373943 0.0035685231 -0.011090999 0.0046912576 -10.782181 0 1071500 -10.782181 -10.782181 0.0017623124 0.0027476119 0.0013606514 0.0011786739 -10.782181 0 1071600 -10.782181 -10.782181 -1.0926319e-05 -5.2968173e-05 7.6002568e-05 -5.5813353e-05 -10.782181 0 1071649 -10.782181 -10.782181 6.9563091e-08 -8.6068431e-06 1.3997938e-06 7.4157386e-06 -10.782181 0 Loop time of 4.26684 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7821620435 -10.7821807221 -10.7821807221 Force two-norm initial, final = 0.0154602 3.63893e-08 Force max component initial, final = 0.0149939 2.26958e-08 Final line search alpha, max atom move = 0.5 1.13479e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6171 | 3.6171 | 3.6171 | 0.0 | 84.77 Neigh | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.46 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 2.80 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.48 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.51 Other | | 0.4685 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1071649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071649 -10.781948 -10.781948 0.1671595 -0.26257357 0.013835787 0.75021628 -10.781948 0 1071700 -10.781949 -10.781949 -0.084216849 -0.024585175 -0.18030738 -0.04775799 -10.781949 0 1071800 -10.78195 -10.78195 -0.029271415 -0.066885157 -0.0057717206 -0.015157367 -10.78195 0 1071900 -10.78195 -10.78195 -0.027929236 -0.053261811 -0.010211326 -0.02031457 -10.78195 0 1072000 -10.78195 -10.78195 -0.0026126283 -0.0056222367 0.00031050725 -0.0025261555 -10.78195 0 1072100 -10.78195 -10.78195 -0.00014107172 4.0144024e-05 7.425993e-06 -0.00047078518 -10.78195 0 1072187 -10.78195 -10.78195 6.2422326e-06 2.8832273e-05 3.0393066e-05 -4.0498642e-05 -10.78195 0 Loop time of 3.22722 on 1 procs for 538 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 = -10.7819480835 -10.7819496049 -10.7819496049 Force two-norm initial, final = 0.00231833 1.58583e-07 Force max component initial, final = 0.00197827 1.06792e-07 Final line search alpha, max atom move = 1 1.06792e-07 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.871 | 2.871 | 2.871 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096627 | 0.096627 | 0.096627 | 0.0 | 2.99 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.03 Other | | 0.2584 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072187 -10.782616 -10.782616 -1.3861355 -0.070794418 -0.061034605 -4.0265775 -10.782616 0 1072200 -10.782623 -10.782623 -0.59364774 -1.5575713 -0.51221974 0.28884781 -10.782623 0 1072300 -10.782624 -10.782624 -0.0013302163 -0.0076942822 -0.0043331967 0.0080368301 -10.782624 0 1072400 -10.782624 -10.782624 -5.4125799e-05 8.2140848e-05 -0.00040728328 0.00016276503 -10.782624 0 1072500 -10.782624 -10.782624 -0.0001047307 -1.0241106e-05 -3.3670224e-05 -0.00027028078 -10.782624 0 1072600 -10.782624 -10.782624 -1.0936903e-07 -4.7775178e-07 -8.4295134e-08 2.3393983e-07 -10.782624 0 1072620 -10.782624 -10.782624 4.7930967e-07 1.0891065e-06 -8.3337851e-07 1.1822011e-06 -10.782624 0 Loop time of 2.59324 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7826161736 -10.7826242928 -10.7826242928 Force two-norm initial, final = 0.0108194 5.81546e-09 Force max component initial, final = 0.010618 3.1174e-09 Final line search alpha, max atom move = 0.5 1.5587e-09 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2318 | 2.2318 | 2.2318 | 0.0 | 86.06 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 0.83 Comm | 0.051881 | 0.051881 | 0.051881 | 0.0 | 2.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.03 Other | | 0.2871 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072620 -10.784149 -10.784149 -2.6958017 0.4959022 -0.11390074 -8.4694064 -10.784149 0 1072700 -10.784185 -10.784185 0.060425398 0.45810063 0.10972327 -0.38654771 -10.784185 0 1072800 -10.784185 -10.784185 0.0091322492 0.021836529 0.0083801416 -0.0028199225 -10.784185 0 1072900 -10.784185 -10.784185 0.0044453474 0.0043216893 0.004374279 0.004640074 -10.784185 0 1073000 -10.784185 -10.784185 0.00020288147 -0.00011644152 -0.00055480765 0.0012798936 -10.784185 0 1073100 -10.784185 -10.784185 5.2076866e-06 2.7113267e-06 2.9971705e-05 -1.7059971e-05 -10.784185 0 1073200 -10.784185 -10.784185 1.102683e-07 -1.3231107e-08 -2.153018e-07 5.5933781e-07 -10.784185 0 1073234 -10.784185 -10.784185 1.9178516e-07 -7.5454136e-07 7.1382827e-07 6.1606858e-07 -10.784185 0 Loop time of 3.63392 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 = -10.7841488011 -10.7841851595 -10.7841851595 Force two-norm initial, final = 0.0228113 3.20353e-09 Force max component initial, final = 0.022332 1.98929e-09 Final line search alpha, max atom move = 1 1.98929e-09 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1319 | 3.1319 | 3.1319 | 0.0 | 86.19 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.06 Comm | 0.13555 | 0.13555 | 0.13555 | 0.0 | 3.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.03 Other | | 0.3629 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1073234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073234 -10.78654 -10.78654 -3.7084418 1.5671602 -0.089252877 -12.603233 -10.78654 0 1073300 -10.786621 -10.786621 0.041962914 0.024852438 0.032023899 0.069012404 -10.786621 0 1073400 -10.786623 -10.786623 0.00066221154 0.0051938434 -0.0027160292 -0.0004911796 -10.786623 0 1073500 -10.786623 -10.786623 0.013546718 0.0087213172 0.037559153 -0.0056403163 -10.786623 0 1073600 -10.786623 -10.786623 0.00076671461 -0.00060134784 0.0024591297 0.00044236193 -10.786623 0 1073700 -10.786623 -10.786623 -0.0012466849 -0.0021304775 -0.00041800865 -0.0011915686 -10.786623 0 1073800 -10.786623 -10.786623 8.4708116e-06 5.3103008e-06 9.6849643e-06 1.041717e-05 -10.786623 0 1073827 -10.786623 -10.786623 4.8276476e-06 1.4465019e-05 -5.9806693e-06 5.998593e-06 -10.786623 0 Loop time of 3.57773 on 1 procs for 593 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 = -10.7865396588 -10.7866229478 -10.7866229478 Force two-norm initial, final = 0.0341627 4.58891e-08 Force max component initial, final = 0.0332275 3.81278e-08 Final line search alpha, max atom move = 1 3.81278e-08 Iterations, force evaluations = 593 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8797 | 2.8797 | 2.8797 | 0.0 | 80.49 Neigh | 0.025724 | 0.025724 | 0.025724 | 0.0 | 0.72 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 6.97 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.03 Other | | 0.4217 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1073827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073827 -10.789802 -10.789802 -4.7938984 2.5098744 -0.16714727 -16.724422 -10.789802 0 1073900 -10.789941 -10.789941 -0.71923236 -1.2478991 -0.42099119 -0.48880676 -10.789941 0 1074000 -10.789949 -10.789949 0.33043853 0.5627023 0.29594205 0.13267123 -10.789949 0 1074100 -10.789952 -10.789952 0.074228108 -0.25594217 0.37383072 0.10479577 -10.789952 0 1074200 -10.789952 -10.789952 0.038214423 0.039199317 0.015297978 0.060145975 -10.789952 0 1074300 -10.789952 -10.789952 0.020276637 0.028461352 0.0064946582 0.025873902 -10.789952 0 1074400 -10.789952 -10.789952 0.0001845285 0.00018760614 9.7020921e-05 0.00026895844 -10.789952 0 1074500 -10.789952 -10.789952 -6.5011167e-05 -8.2539966e-05 -2.6336607e-05 -8.6156929e-05 -10.789952 0 1074533 -10.789952 -10.789952 -2.5609423e-07 -2.1547417e-07 -3.1595903e-07 -2.368495e-07 -10.789952 0 Loop time of 4.26554 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7898018309 -10.7899524743 -10.7899524743 Force two-norm initial, final = 0.0454986 5.2218e-08 Force max component initial, final = 0.0440841 1.12767e-08 Final line search alpha, max atom move = 0.5 5.63837e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5798 | 3.5798 | 3.5798 | 0.0 | 83.92 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 0.96 Comm | 0.18019 | 0.18019 | 0.18019 | 0.0 | 4.22 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.51 Other | | 0.4426 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1074533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074533 -10.793974 -10.793974 -6.1556289 3.0045508 -0.39739852 -21.074039 -10.793974 0 1074600 -10.794212 -10.794212 -0.44847733 -0.41894334 -0.1670623 -0.75942636 -10.794212 0 1074700 -10.794216 -10.794216 0.033201221 0.05728924 0.13111883 -0.088804409 -10.794216 0 1074800 -10.794216 -10.794216 -0.001386044 -0.0038040576 -0.0043653269 0.0040112525 -10.794216 0 1074900 -10.794216 -10.794216 -8.557591e-06 -5.5860631e-05 -0.00029056631 0.00032075417 -10.794216 0 1074992 -10.794216 -10.794216 -3.801934e-05 3.8917318e-05 -7.5712159e-06 -0.00014540412 -10.794216 0 Loop time of 2.80845 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7939737202 -10.7942161774 -10.7942161774 Force two-norm initial, final = 0.0572657 4.27438e-07 Force max component initial, final = 0.055535 3.83177e-07 Final line search alpha, max atom move = 1 3.83177e-07 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2598 | 2.2598 | 2.2598 | 0.0 | 80.46 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 1.14 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 4.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.76 Other | | 0.3761 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1074992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074992 -10.799105 -10.799105 -7.6751951 3.1111812 -0.63032808 -25.506438 -10.799105 0 1075000 -10.799341 -10.799341 2.3248614 2.7129294 2.3246289 1.9370261 -10.799341 0 1075100 -10.799461 -10.799461 -0.10952576 -0.0088570409 -0.18702596 -0.13269428 -10.799461 0 1075200 -10.799462 -10.799462 0.016313986 0.077024771 -0.088797765 0.060714952 -10.799462 0 1075300 -10.799462 -10.799462 0.10103206 0.048453521 0.032437391 0.22220525 -10.799462 0 1075400 -10.799462 -10.799462 -0.0013911288 0.0027499378 0.0030872981 -0.010010622 -10.799462 0 1075500 -10.799462 -10.799462 0.0011489283 0.0035085401 0.0034602341 -0.0035219894 -10.799462 0 1075600 -10.799462 -10.799462 0.00029215377 0.00044995106 0.00047052913 -4.401889e-05 -10.799462 0 1075662 -10.799462 -10.799462 2.2499381e-05 -8.4681544e-07 -3.5678594e-06 7.1912819e-05 -10.799462 0 Loop time of 4.13891 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7991049216 -10.7994620383 -10.7994620383 Force two-norm initial, final = 0.0691092 1.96884e-07 Force max component initial, final = 0.0671932 1.89447e-07 Final line search alpha, max atom move = 1 1.89447e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4928 | 3.4928 | 3.4928 | 0.0 | 84.39 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 3.47 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 2.48 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.03 Other | | 0.398 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1075662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075662 -10.805207 -10.805207 -9.0466737 3.0029138 -0.73021145 -29.412723 -10.805207 0 1075700 -10.805641 -10.805641 0.75640504 -2.8439168 2.0080083 3.1051236 -10.805641 0 1075800 -10.805675 -10.805675 0.49870306 0.64154428 1.6437522 -0.78918726 -10.805675 0 1075900 -10.805684 -10.805684 -0.21686641 -0.49135164 -0.21253944 0.053291856 -10.805684 0 1076000 -10.805685 -10.805685 -0.0030088507 0.22729408 -0.11438562 -0.12193501 -10.805685 0 1076100 -10.805686 -10.805686 0.020949703 -0.047118187 0.080770493 0.029196802 -10.805686 0 1076200 -10.805686 -10.805686 0.002415518 -0.039830401 0.035042779 0.012034176 -10.805686 0 1076300 -10.805686 -10.805686 0.0049608509 -0.019896633 -0.016102132 0.050881318 -10.805686 0 1076400 -10.805686 -10.805686 0.0096478685 0.015328643 0.010787327 0.0028276363 -10.805686 0 1076500 -10.805686 -10.805686 0.0047562073 0.0025070223 0.0019778239 0.0097837758 -10.805686 0 1076600 -10.805686 -10.805686 -0.0014459869 -0.0051684041 -0.0013421828 0.0021726262 -10.805686 0 1076700 -10.805686 -10.805686 -0.0024890945 -0.0022077194 -0.0028165098 -0.0024430544 -10.805686 0 1076800 -10.805686 -10.805686 -2.2185873e-05 -0.00011156883 -0.00014459267 0.00018960389 -10.805686 0 1076900 -10.805686 -10.805686 -0.00012281067 -0.00015754071 -0.00015701539 -5.387592e-05 -10.805686 0 1077000 -10.805686 -10.805686 -7.3632328e-05 -4.09889e-05 -3.2062887e-05 -0.0001478452 -10.805686 0 1077018 -10.805686 -10.805686 -4.0890481e-06 -1.0650499e-05 -1.3080978e-05 1.1464333e-05 -10.805686 0 Loop time of 8.29793 on 1 procs for 1356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.805206866 -10.8056859915 -10.8056859915 Force two-norm initial, final = 0.0795111 5.52891e-08 Force max component initial, final = 0.0774525 3.44324e-08 Final line search alpha, max atom move = 1 3.44324e-08 Iterations, force evaluations = 1356 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9072 | 6.9072 | 6.9072 | 0.0 | 83.24 Neigh | 0.1597 | 0.1597 | 0.1597 | 0.0 | 1.92 Comm | 0.28589 | 0.28589 | 0.28589 | 0.0 | 3.45 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.01 Modify | 0.0026765 | 0.0026765 | 0.0026765 | 0.0 | 0.03 Other | | 0.9421 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1077018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077018 -10.81218 -10.81218 -10.060196 2.7856906 -0.66980086 -32.296479 -10.81218 0 1077100 -10.812747 -10.812747 -0.37737077 0.95617161 -0.32172752 -1.7665564 -10.812747 0 1077200 -10.81276 -10.81276 0.17462293 -0.67023253 -0.017614319 1.2117156 -10.81276 0 1077300 -10.812763 -10.812763 -0.042756154 -0.33286637 -0.16234894 0.36694684 -10.812763 0 1077400 -10.812767 -10.812767 0.01002928 0.02383359 0.021571978 -0.015317727 -10.812767 0 1077500 -10.812768 -10.812768 -0.00663183 -0.0079491841 -0.0048679856 -0.0070783203 -10.812768 0 1077600 -10.812768 -10.812768 0.0054585876 0.0030282081 0.0078820879 0.0054654669 -10.812768 0 1077700 -10.812768 -10.812768 -0.0016670632 -0.00097937691 -0.0019800284 -0.0020417844 -10.812768 0 1077754 -10.812768 -10.812768 -1.2868444e-06 -1.9876546e-06 -7.2734011e-06 5.4005223e-06 -10.812768 0 Loop time of 4.54848 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8121803596 -10.8127676976 -10.8127676976 Force two-norm initial, final = 0.0871902 1.73482e-07 Force max component initial, final = 0.0850069 2.96989e-08 Final line search alpha, max atom move = 0.5 1.48495e-08 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5668 | 3.5668 | 3.5668 | 0.0 | 78.42 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 4.05 Comm | 0.24786 | 0.24786 | 0.24786 | 0.0 | 5.45 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.5481 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 1077754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077754 -10.819796 -10.819796 -10.531252 2.5724547 -0.35424957 -33.811961 -10.819796 0 1077800 -10.820407 -10.820407 -0.56884396 2.5664727 -7.9106844 3.6376797 -10.820407 0 1077900 -10.820446 -10.820446 0.077161261 0.11303355 -0.14283302 0.26128326 -10.820446 0 1078000 -10.820452 -10.820452 0.010628777 -0.020453544 -0.0025940966 0.054933971 -10.820452 0 1078100 -10.820452 -10.820452 0.01182182 0.015846894 0.028052693 -0.0084341275 -10.820452 0 1078200 -10.820452 -10.820452 0.0013276066 0.0016241262 -0.00021988531 0.0025785787 -10.820452 0 1078300 -10.820452 -10.820452 -1.5840378e-05 -0.00020587795 -5.0466671e-05 0.00020882349 -10.820452 0 1078398 -10.820452 -10.820452 2.6455289e-05 4.1062384e-05 1.6092096e-05 2.2211386e-05 -10.820452 0 Loop time of 4.02058 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8197958712 -10.8204516286 -10.8204516286 Force two-norm initial, final = 0.0912262 1.30703e-07 Force max component initial, final = 0.0889514 1.07957e-07 Final line search alpha, max atom move = 1 1.07957e-07 Iterations, force evaluations = 644 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3834 | 3.3834 | 3.3834 | 0.0 | 84.15 Neigh | 0.16255 | 0.16255 | 0.16255 | 0.0 | 4.04 Comm | 0.08178 | 0.08178 | 0.08178 | 0.0 | 2.03 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.94 Other | | 0.3547 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 45 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 : 1078398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078398 -10.827656 -10.827656 -10.500086 1.9025952 0.16787097 -33.570723 -10.827656 0 1078400 -10.827686 -10.827686 -3.4581913 -4.9424309 -4.9952592 -0.43688383 -10.827686 0 1078500 -10.828299 -10.828299 -0.41135021 -0.14648186 -0.29395625 -0.79361252 -10.828299 0 1078600 -10.828308 -10.828308 -0.15124408 0.072895917 -0.39610787 -0.13052029 -10.828308 0 1078700 -10.828311 -10.828311 0.35497362 0.10267123 0.65786546 0.30438418 -10.828311 0 1078800 -10.828314 -10.828314 -0.28593742 -0.10467546 -0.47436345 -0.27877334 -10.828314 0 1078900 -10.828314 -10.828314 2.8710475e-05 -0.004060424 0.0070462798 -0.0028997244 -10.828314 0 1079000 -10.828314 -10.828314 -0.014634281 -0.019121731 -0.020247456 -0.0045336564 -10.828314 0 1079100 -10.828314 -10.828314 -0.00012770714 -0.00044782379 0.0003463691 -0.00028166674 -10.828314 0 1079200 -10.828314 -10.828314 3.4039633e-05 -0.00019312093 0.00012623379 0.00016900604 -10.828314 0 1079300 -10.828314 -10.828314 -6.1035581e-05 -0.00011265372 -2.7689435e-05 -4.2763589e-05 -10.828314 0 1079400 -10.828314 -10.828314 -9.3706634e-08 -1.0654658e-06 -1.5898633e-07 9.4333226e-07 -10.828314 0 1079454 -10.828314 -10.828314 1.7320301e-09 -5.385359e-09 3.0656858e-08 -2.0075409e-08 -10.828314 0 Loop time of 6.47251 on 1 procs for 1056 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8276557866 -10.8283140676 -10.8283140676 Force two-norm initial, final = 0.0904984 1.33487e-10 Force max component initial, final = 0.0882723 8.05766e-11 Final line search alpha, max atom move = 0.5 4.02883e-11 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5096 | 5.5096 | 5.5096 | 0.0 | 85.12 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 1.78 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 2.81 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.042879 | 0.042879 | 0.042879 | 0.0 | 0.66 Other | | 0.6228 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1079454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079454 -10.83517 -10.83517 -9.8933614 0.62114548 0.83806007 -31.13929 -10.83517 0 1079500 -10.835704 -10.835704 0.32149026 0.29592363 0.28334709 0.38520005 -10.835704 0 1079600 -10.835743 -10.835743 0.057954566 0.069105145 0.1054575 -0.0006989501 -10.835743 0 1079700 -10.835743 -10.835743 0.0035235378 -0.00069499991 0.0026022747 0.0086633386 -10.835743 0 1079800 -10.835743 -10.835743 0.00044578894 0.0010371008 7.8079226e-05 0.00022218683 -10.835743 0 1079809 -10.835743 -10.835743 4.7019473e-08 2.8404588e-06 -2.6264523e-07 -2.4367551e-06 -10.835743 0 Loop time of 2.2436 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8351696523 -10.8357429946 -10.8357429946 Force two-norm initial, final = 0.0838881 2.08141e-07 Force max component initial, final = 0.0818397 5.6551e-08 Final line search alpha, max atom move = 0.5 2.82755e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9627 | 1.9627 | 1.9627 | 0.0 | 87.48 Neigh | 0.07275 | 0.07275 | 0.07275 | 0.0 | 3.24 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 2.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.1566 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1079809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079809 -10.841567 -10.841567 -8.3269981 -1.0133219 1.8777615 -25.845434 -10.841567 0 1079900 -10.841961 -10.841961 -0.30100067 -0.42313757 -0.02336511 -0.45649933 -10.841961 0 1080000 -10.841963 -10.841963 -0.24558675 0.098222216 -0.55362045 -0.28136201 -10.841963 0 1080100 -10.841964 -10.841964 -0.047759292 -0.015894663 -0.12048492 -0.0068982949 -10.841964 0 1080200 -10.841964 -10.841964 -0.09599933 -0.32947708 -0.093947861 0.13542695 -10.841964 0 1080300 -10.841964 -10.841964 -0.0052349415 0.020499335 -0.067110852 0.030906692 -10.841964 0 1080400 -10.841964 -10.841964 -0.0029236221 -0.026694597 -0.00024183703 0.018165568 -10.841964 0 1080500 -10.841964 -10.841964 -0.00040366106 -7.1305762e-05 -0.0013169354 0.00017725798 -10.841964 0 1080600 -10.841964 -10.841964 4.9125712e-05 0.00011827586 2.9212606e-05 -1.1132847e-07 -10.841964 0 1080700 -10.841964 -10.841964 -2.6753192e-06 -4.1709481e-06 -1.9812683e-06 -1.873741e-06 -10.841964 0 1080800 -10.841964 -10.841964 1.3552853e-07 1.7286557e-07 8.3405694e-08 1.5031434e-07 -10.841964 0 1080857 -10.841964 -10.841964 1.5493703e-07 4.4406844e-07 2.6291329e-07 -2.4217064e-07 -10.841964 0 Loop time of 6.38656 on 1 procs for 1048 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8415670629 -10.8419641945 -10.8419641945 Force two-norm initial, final = 0.0698403 1.50627e-09 Force max component initial, final = 0.0678971 1.16608e-09 Final line search alpha, max atom move = 1 1.16608e-09 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5565 | 5.5565 | 5.5565 | 0.0 | 87.00 Neigh | 0.0086923 | 0.0086923 | 0.0086923 | 0.0 | 0.14 Comm | 0.23326 | 0.23326 | 0.23326 | 0.0 | 3.65 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.03 Other | | 0.5856 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080857 -10.846 -10.846 -5.6844349 -2.8647058 3.2914421 -17.480041 -10.846 0 1080900 -10.846161 -10.846161 0.86203486 0.35440301 -0.75945835 2.9911599 -10.846161 0 1081000 -10.846178 -10.846178 0.27655484 0.3832912 1.4509708 -1.0045975 -10.846178 0 1081100 -10.846183 -10.846183 0.16876605 0.20225247 0.34782921 -0.043783512 -10.846183 0 1081200 -10.846184 -10.846184 0.078178065 0.17767045 0.08958646 -0.032722711 -10.846184 0 1081300 -10.846184 -10.846184 -0.027408268 -0.052363276 0.015657709 -0.045519237 -10.846184 0 1081400 -10.846184 -10.846184 -0.019257199 -0.046546487 -0.062906673 0.051681564 -10.846184 0 1081500 -10.846184 -10.846184 0.031003539 0.031314503 0.046681066 0.015015048 -10.846184 0 1081600 -10.846184 -10.846184 -0.0043319419 -0.024636231 0.0018170628 0.0098233424 -10.846184 0 1081700 -10.846184 -10.846184 -0.0029295369 -0.0027530195 0.0019630947 -0.0079986859 -10.846184 0 1081800 -10.846184 -10.846184 0.0025881708 0.0014614819 0.0038532217 0.0024498089 -10.846184 0 1081900 -10.846184 -10.846184 -0.00044263591 -0.0024327663 0.00043230597 0.00067255259 -10.846184 0 1082000 -10.846184 -10.846184 -0.00054696655 -0.00058929742 0.00015778996 -0.0012093922 -10.846184 0 1082034 -10.846184 -10.846184 -0.00015971202 -3.6588572e-05 -0.00018964026 -0.00025290722 -10.846184 0 Loop time of 7.13706 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8459997249 -10.8461841742 -10.8461841742 Force two-norm initial, final = 0.0484978 8.36113e-07 Force max component initial, final = 0.045905 6.64216e-07 Final line search alpha, max atom move = 1 6.64216e-07 Iterations, force evaluations = 1177 2351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0984 | 6.0984 | 6.0984 | 0.0 | 85.45 Neigh | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.38 Comm | 0.27424 | 0.27424 | 0.27424 | 0.0 | 3.84 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Modify | 0.043046 | 0.043046 | 0.043046 | 0.0 | 0.60 Other | | 0.694 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082034 -10.84784 -10.84784 -2.289425 -4.7302794 4.8352325 -6.9732281 -10.84784 0 1082100 -10.847875 -10.847875 0.0062366366 0.017187949 0.012767908 -0.011245947 -10.847875 0 1082200 -10.847875 -10.847875 0.023719958 -0.019166914 0.086736484 0.0035903035 -10.847875 0 1082300 -10.847875 -10.847875 -0.046803704 -0.075015566 -0.046740681 -0.018654865 -10.847875 0 1082400 -10.847875 -10.847875 0.0094450699 0.009108609 0.027881355 -0.0086547544 -10.847875 0 1082500 -10.847875 -10.847875 0.00055291355 -0.0002845331 0.0014639219 0.00047935184 -10.847875 0 1082600 -10.847875 -10.847875 0.0029446867 0.00022047601 0.0051810104 0.0034325737 -10.847875 0 1082700 -10.847875 -10.847875 0.00063454378 -0.00010375246 0.00097243447 0.0010349493 -10.847875 0 1082800 -10.847875 -10.847875 0.0067208998 0.0098912584 0.0080762807 0.0021951603 -10.847875 0 1082900 -10.847875 -10.847875 -4.2162148e-05 6.2170352e-05 -2.3110768e-05 -0.00016554603 -10.847875 0 1082958 -10.847875 -10.847875 1.2847395e-05 -1.3128083e-05 2.7499112e-05 2.4171157e-05 -10.847875 0 Loop time of 5.6094 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 = -10.8478399491 -10.8478753309 -10.8478753309 Force two-norm initial, final = 0.0259342 1.03654e-07 Force max component initial, final = 0.0183085 7.21855e-08 Final line search alpha, max atom move = 1 7.21855e-08 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9109 | 4.9109 | 4.9109 | 0.0 | 87.55 Neigh | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.38 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 2.77 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.37 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.03 Other | | 0.4995 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082958 -10.846992 -10.846992 1.2713907 -6.282812 6.1922013 3.9047827 -10.846992 0 1083000 -10.847007 -10.847007 0.15491844 -0.065558708 -0.35139201 0.88170603 -10.847007 0 1083100 -10.847007 -10.847007 0.0048508251 0.0099159272 0.06205339 -0.057416842 -10.847007 0 1083200 -10.847007 -10.847007 0.00019642859 0.00039735082 0.00063509061 -0.00044315566 -10.847007 0 1083300 -10.847007 -10.847007 -0.00055074342 -0.0013863945 -0.00015660409 -0.00010923165 -10.847007 0 1083309 -10.847007 -10.847007 -2.8374907e-05 -3.1273639e-05 -2.6382732e-05 -2.7468349e-05 -10.847007 0 Loop time of 2.12693 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8469920384 -10.8470073026 -10.8470073026 Force two-norm initial, final = 0.0254896 2.00133e-07 Force max component initial, final = 0.0164944 8.2121e-08 Final line search alpha, max atom move = 1 8.2121e-08 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 86.02 Neigh | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Comm | 0.090111 | 0.090111 | 0.090111 | 0.0 | 4.24 Output | 0.016475 | 0.016475 | 0.016475 | 0.0 | 0.77 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.189 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083309 -10.843948 -10.843948 4.2641354 -7.2914806 7.0198965 13.06399 -10.843948 0 1083400 -10.844045 -10.844045 -0.056044018 -0.0019015148 -0.26694061 0.10071007 -10.844045 0 1083500 -10.844045 -10.844045 -0.11689515 0.012558215 -0.19192249 -0.17132118 -10.844045 0 1083600 -10.844045 -10.844045 -0.0070403613 -0.0043147136 0.010605753 -0.027412123 -10.844045 0 1083700 -10.844045 -10.844045 -0.0020343413 -0.028527356 0.011892316 0.010532016 -10.844045 0 1083800 -10.844045 -10.844045 -0.0041350277 -0.013693871 0.0016595968 -0.00037080907 -10.844045 0 1083900 -10.844045 -10.844045 -0.0035454268 -0.0065770957 -0.0012657455 -0.0027934391 -10.844045 0 1083927 -10.844045 -10.844045 0.00020028184 -0.00065520986 0.00074975208 0.00050630331 -10.844045 0 Loop time of 3.76164 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 = -10.843948192 -10.844045098 -10.844045098 Force two-norm initial, final = 0.0441138 3.18937e-06 Force max component initial, final = 0.0342987 1.96842e-06 Final line search alpha, max atom move = 1 1.96842e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2383 | 3.2383 | 3.2383 | 0.0 | 86.09 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.58 Comm | 0.075135 | 0.075135 | 0.075135 | 0.0 | 2.00 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.03 Other | | 0.4249 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1083927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083927 -10.83953 -10.83953 6.291777 -7.6466725 7.1784782 19.343525 -10.83953 0 1084000 -10.839722 -10.839722 -0.044245548 0.17931011 0.20311029 -0.51515704 -10.839722 0 1084100 -10.839726 -10.839726 -0.14016386 -0.30115457 -0.22635321 0.1070162 -10.839726 0 1084200 -10.839727 -10.839727 -0.24814712 -0.27805182 -0.2461436 -0.22024595 -10.839727 0 1084300 -10.839728 -10.839728 -0.046952351 -0.040452966 -0.041656434 -0.058747654 -10.839728 0 1084400 -10.839728 -10.839728 -0.023844719 -0.027668221 -0.019231109 -0.024634827 -10.839728 0 1084500 -10.839728 -10.839728 -0.00061687207 -0.0010219612 0.0004054222 -0.0012340772 -10.839728 0 1084600 -10.839728 -10.839728 -1.1979731e-05 -1.0606932e-05 -4.6496327e-06 -2.0682629e-05 -10.839728 0 1084619 -10.839728 -10.839728 -3.3634208e-05 8.3623399e-05 2.9794727e-05 -0.00021432075 -10.839728 0 Loop time of 4.2168 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 = -10.8395295058 -10.8397284967 -10.8397284967 Force two-norm initial, final = 0.0589366 6.11661e-07 Force max component initial, final = 0.0507931 5.62736e-07 Final line search alpha, max atom move = 1 5.62736e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6165 | 3.6165 | 3.6165 | 0.0 | 85.76 Neigh | 0.046332 | 0.046332 | 0.046332 | 0.0 | 1.10 Comm | 0.18379 | 0.18379 | 0.18379 | 0.0 | 4.36 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.52 Other | | 0.3481 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1084619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084619 -10.834567 -10.834567 7.1102948 -7.7694582 6.7048383 22.395504 -10.834567 0 1084700 -10.834821 -10.834821 -0.065211321 0.16446154 -0.26584902 -0.09424649 -10.834821 0 1084800 -10.834823 -10.834823 0.12909148 0.20401345 0.08707121 0.096189788 -10.834823 0 1084900 -10.834824 -10.834824 -0.030796667 0.13791258 -0.11443486 -0.11586772 -10.834824 0 1085000 -10.834825 -10.834825 0.025996589 0.0058997325 0.037569378 0.034520656 -10.834825 0 1085100 -10.834825 -10.834825 -0.010721406 -0.0075338869 -0.01731589 -0.0073144395 -10.834825 0 1085200 -10.834825 -10.834825 0.0034784716 0.0070294266 0.0044728 -0.0010668118 -10.834825 0 1085300 -10.834825 -10.834825 -0.0014131035 -0.0031196224 -0.00090734591 -0.00021234225 -10.834825 0 1085400 -10.834825 -10.834825 -0.00025059282 -0.00021610427 -0.00024649876 -0.00028917542 -10.834825 0 1085418 -10.834825 -10.834825 0.00014722537 0.00021847085 0.00023798096 -1.4775705e-05 -10.834825 0 Loop time of 4.85078 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8345671721 -10.8348252991 -10.8348252991 Force two-norm initial, final = 0.0660497 8.62566e-07 Force max component initial, final = 0.0588207 6.25138e-07 Final line search alpha, max atom move = 1 6.25138e-07 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1335 | 4.1335 | 4.1335 | 0.0 | 85.21 Neigh | 0.070105 | 0.070105 | 0.070105 | 0.0 | 1.45 Comm | 0.1841 | 0.1841 | 0.1841 | 0.0 | 3.80 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.03 Other | | 0.4613 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085418 -10.829718 -10.829718 7.0707615 -7.2619057 5.8718304 22.60236 -10.829718 0 1085500 -10.829975 -10.829975 0.070467271 0.065396444 0.072615523 0.073389846 -10.829975 0 1085600 -10.829976 -10.829976 0.0081715672 0.020293304 0.020534786 -0.016313388 -10.829976 0 1085700 -10.829976 -10.829976 0.040476554 0.030884904 0.030518213 0.060026545 -10.829976 0 1085800 -10.829976 -10.829976 -0.0011303954 -0.01866274 0.0038512997 0.011420254 -10.829976 0 1085900 -10.829976 -10.829976 -9.2951417e-05 -3.5938328e-05 -0.00025475616 1.1840239e-05 -10.829976 0 1085961 -10.829976 -10.829976 1.2244231e-05 -3.2429742e-06 1.5238516e-05 2.4737153e-05 -10.829976 0 Loop time of 3.27291 on 1 procs for 543 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 = -10.8297178743 -10.829976259 -10.829976259 Force two-norm initial, final = 0.0655976 9.97374e-08 Force max component initial, final = 0.05938 6.49842e-08 Final line search alpha, max atom move = 1 6.49842e-08 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8103 | 2.8103 | 2.8103 | 0.0 | 85.86 Neigh | 0.024759 | 0.024759 | 0.024759 | 0.0 | 0.76 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 3.08 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.03 Other | | 0.3357 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1085961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085961 -10.82542 -10.82542 6.4367587 -6.2054104 4.8842088 20.631478 -10.82542 0 1086000 -10.825617 -10.825617 -0.11191529 0.19935756 -0.11261074 -0.4224927 -10.825617 0 1086100 -10.825635 -10.825635 -0.034034834 -0.046933051 -0.083900454 0.028729002 -10.825635 0 1086200 -10.825635 -10.825635 0.0052453462 0.0051165951 0.00674509 0.0038743535 -10.825635 0 1086300 -10.825635 -10.825635 0.00034885658 0.00061874671 0.00036391853 6.3904507e-05 -10.825635 0 1086321 -10.825635 -10.825635 -0.00015639145 -0.00012392828 -0.00019373706 -0.00015150902 -10.825635 0 Loop time of 2.19105 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 = -10.8254200145 -10.8256345787 -10.8256345787 Force two-norm initial, final = 0.0592776 1.02619e-06 Force max component initial, final = 0.0542172 5.09218e-07 Final line search alpha, max atom move = 1 5.09218e-07 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8386 | 1.8386 | 1.8386 | 0.0 | 83.91 Neigh | 0.0836 | 0.0836 | 0.0836 | 0.0 | 3.82 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 5.06 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.017041 | 0.017041 | 0.017041 | 0.0 | 0.78 Other | | 0.1407 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086321 -10.821936 -10.821936 5.3465136 -4.9835706 3.7920769 17.231035 -10.821936 0 1086400 -10.822086 -10.822086 -0.5398286 -0.9834756 -0.98753213 0.35152191 -10.822086 0 1086500 -10.822087 -10.822087 -0.037081192 -0.017731084 -0.039545915 -0.053966575 -10.822087 0 1086600 -10.822087 -10.822087 -0.0052741902 0.022085638 0.0026529447 -0.040561154 -10.822087 0 1086700 -10.822087 -10.822087 0.00083647584 0.0090502078 0.0019030602 -0.0084438406 -10.822087 0 1086800 -10.822087 -10.822087 -0.00081798329 -0.00014424939 0.0056018123 -0.0079115128 -10.822087 0 1086900 -10.822087 -10.822087 -0.013197644 -0.015125148 -0.0067692268 -0.017698558 -10.822087 0 1087000 -10.822087 -10.822087 -0.0011672478 -0.0017657925 -0.0026318844 0.0008959334 -10.822087 0 1087100 -10.822087 -10.822087 -0.00025571472 -0.0019283272 0.0015465469 -0.00038536377 -10.822087 0 1087200 -10.822087 -10.822087 -7.1423288e-06 7.22619e-05 1.4583932e-05 -0.00010827282 -10.822087 0 1087300 -10.822087 -10.822087 -6.1569245e-06 1.9275092e-05 -5.9731726e-05 2.1985861e-05 -10.822087 0 1087400 -10.822087 -10.822087 -4.9538145e-07 -7.9407034e-07 -1.9012786e-07 -5.0194616e-07 -10.822087 0 1087481 -10.822087 -10.822087 4.0796608e-07 -1.549431e-07 9.3624484e-07 4.4259649e-07 -10.822087 0 Loop time of 6.95315 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8219364697 -10.8220868051 -10.8220868051 Force two-norm initial, final = 0.0492098 2.75484e-09 Force max component initial, final = 0.0452931 2.46143e-09 Final line search alpha, max atom move = 1 2.46143e-09 Iterations, force evaluations = 1160 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0167 | 6.0167 | 6.0167 | 0.0 | 86.53 Neigh | 0.025936 | 0.025936 | 0.025936 | 0.0 | 0.37 Comm | 0.29821 | 0.29821 | 0.29821 | 0.0 | 4.29 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.03 Other | | 0.6097 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1087481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087481 -10.819391 -10.819391 4.0075647 -3.5514846 2.6902078 12.883971 -10.819391 0 1087500 -10.819467 -10.819467 0.15501008 0.50450532 -0.15986168 0.1203866 -10.819467 0 1087600 -10.819473 -10.819473 0.091920621 -0.54636417 0.28902869 0.53309734 -10.819473 0 1087700 -10.819476 -10.819476 0.0075524038 0.27023892 -0.22518586 -0.02239584 -10.819476 0 1087800 -10.819476 -10.819476 0.012293743 -0.069704216 0.13130688 -0.024721441 -10.819476 0 1087900 -10.819477 -10.819477 0.003756551 -0.0021963551 0.0087664431 0.0046995651 -10.819477 0 1088000 -10.819477 -10.819477 0.00034222807 -0.0073965239 0.0026307774 0.0057924308 -10.819477 0 1088100 -10.819477 -10.819477 -0.0039294149 -0.0065786356 -0.0059158556 0.00070624644 -10.819477 0 1088200 -10.819477 -10.819477 -7.7480461e-05 0.00035014817 -0.00041521032 -0.00016737923 -10.819477 0 1088300 -10.819477 -10.819477 0.00030566127 0.0012859483 -0.001561766 0.0011928015 -10.819477 0 1088400 -10.819477 -10.819477 -6.7448243e-05 7.4026711e-05 -0.00019227536 -8.4096078e-05 -10.819477 0 1088500 -10.819477 -10.819477 1.9435782e-05 2.4931481e-05 1.6447944e-05 1.6927922e-05 -10.819477 0 1088538 -10.819477 -10.819477 -1.0584313e-09 2.6796722e-07 1.2163842e-07 -3.9278094e-07 -10.819477 0 Loop time of 6.3391 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8193908156 -10.8194769072 -10.8194769072 Force two-norm initial, final = 0.0366206 1.03446e-08 Force max component initial, final = 0.0338741 2.43884e-09 Final line search alpha, max atom move = 0.5 1.21942e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4236 | 5.4236 | 5.4236 | 0.0 | 85.56 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 0.70 Comm | 0.21282 | 0.21282 | 0.21282 | 0.0 | 3.36 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.36 Other | | 0.6356 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1088538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088538 -10.817808 -10.817808 2.3696629 -2.3741706 1.5864837 7.8966754 -10.817808 0 1088600 -10.817842 -10.817842 0.050685889 0.06101033 0.045084118 0.045963219 -10.817842 0 1088700 -10.817843 -10.817843 -0.029005611 -0.018585842 -0.036241648 -0.032189344 -10.817843 0 1088800 -10.817843 -10.817843 -0.010023224 -0.011404085 -0.0079599358 -0.010705652 -10.817843 0 1088900 -10.817843 -10.817843 -0.0027860484 -0.0010071153 -0.0076424608 0.00029143083 -10.817843 0 1089000 -10.817843 -10.817843 -0.00088855828 -0.00062071557 -0.00081458156 -0.0012303777 -10.817843 0 1089061 -10.817843 -10.817843 -1.1103004e-05 -3.5127119e-05 -5.0364778e-05 5.2182885e-05 -10.817843 0 Loop time of 3.0872 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8178078461 -10.8178429522 -10.8178429522 Force two-norm initial, final = 0.0226021 2.18374e-07 Force max component initial, final = 0.0207652 1.37218e-07 Final line search alpha, max atom move = 1 1.37218e-07 Iterations, force evaluations = 523 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5973 | 2.5973 | 2.5973 | 0.0 | 84.13 Neigh | 0.023603 | 0.023603 | 0.023603 | 0.0 | 0.76 Comm | 0.15717 | 0.15717 | 0.15717 | 0.0 | 5.09 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.03 Other | | 0.3079 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1089061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089061 -10.817179 -10.817179 0.76531996 -1.2092292 0.60856353 2.8966255 -10.817179 0 1089100 -10.817186 -10.817186 0.10899833 -0.12586994 0.114204 0.33866095 -10.817186 0 1089200 -10.817186 -10.817186 -0.014820047 -0.010953085 -0.0043144232 -0.029192634 -10.817186 0 1089300 -10.817186 -10.817186 0.010427177 0.0085218566 0.0063987028 0.016360972 -10.817186 0 1089400 -10.817186 -10.817186 -0.00057402208 -0.0002822661 -0.00065858618 -0.00078121396 -10.817186 0 1089412 -10.817186 -10.817186 5.0238444e-05 6.6444597e-05 5.8533272e-05 2.5737462e-05 -10.817186 0 Loop time of 2.1188 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8171794258 -10.8171859767 -10.8171859767 Force two-norm initial, final = 0.00867835 3.49128e-07 Force max component initial, final = 0.00761779 1.74751e-07 Final line search alpha, max atom move = 1 1.74751e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8504 | 1.8504 | 1.8504 | 0.0 | 87.33 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Comm | 0.06957 | 0.06957 | 0.06957 | 0.0 | 3.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.1969 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1089412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089412 -10.817517 -10.817517 -0.70995291 0.0017461391 -0.29813651 -1.8334684 -10.817517 0 1089500 -10.817519 -10.817519 0.11192751 0.17974463 0.080456824 0.075581068 -10.817519 0 1089600 -10.817519 -10.817519 0.044875253 0.062181647 -0.00043099505 0.072875105 -10.817519 0 1089700 -10.817519 -10.817519 -0.00074740581 -0.00069078704 -0.0009463584 -0.00060507198 -10.817519 0 1089730 -10.817519 -10.817519 0.00088400871 0.0017623424 0.00022309601 0.00066658771 -10.817519 0 Loop time of 1.90894 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8175165903 -10.8175186136 -10.8175186136 Force two-norm initial, final = 0.00499565 5.00646e-06 Force max component initial, final = 0.00482199 4.6348e-06 Final line search alpha, max atom move = 1 4.6348e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.647 | 1.647 | 1.647 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072229 | 0.072229 | 0.072229 | 0.0 | 3.78 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.03 Other | | 0.1889 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089730 -10.818815 -10.818815 -2.0465955 1.3116297 -1.1693126 -6.2821037 -10.818815 0 1089800 -10.818834 -10.818834 -0.027558703 -0.12712967 0.10675913 -0.062305574 -10.818834 0 1089900 -10.818834 -10.818834 -0.091086376 -0.038113722 -0.16205817 -0.073087233 -10.818834 0 1090000 -10.818834 -10.818834 0.0070309589 -0.072248853 0.087476134 0.005865596 -10.818834 0 1090100 -10.818835 -10.818835 0.01325339 0.025338821 0.010403288 0.0040180598 -10.818835 0 1090200 -10.818835 -10.818835 -0.0026098701 -0.005769474 -0.0032641944 0.0012040582 -10.818835 0 1090300 -10.818835 -10.818835 0.00031882959 0.00073975403 0.00086795741 -0.00065122267 -10.818835 0 1090400 -10.818835 -10.818835 -6.1816794e-05 -7.9201253e-05 -0.00052197594 0.00041572681 -10.818835 0 1090466 -10.818835 -10.818835 -1.4771876e-05 -0.00014629363 0.00024668372 -0.00014470572 -10.818835 0 Loop time of 4.40151 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8188147631 -10.818834553 -10.818834553 Force two-norm initial, final = 0.0174926 9.75784e-07 Force max component initial, final = 0.0165213 6.48704e-07 Final line search alpha, max atom move = 1 6.48704e-07 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7703 | 3.7703 | 3.7703 | 0.0 | 85.66 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.51 Comm | 0.14444 | 0.14444 | 0.14444 | 0.0 | 3.28 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.50 Other | | 0.4422 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1090466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090466 -10.821058 -10.821058 -3.2710909 2.6761864 -2.0761988 -10.41326 -10.821058 0 1090500 -10.821112 -10.821112 -0.72103018 0.6028699 -2.5552056 -0.21075488 -10.821112 0 1090600 -10.821114 -10.821114 -0.02366875 -0.096059669 -0.090609412 0.11566283 -10.821114 0 1090700 -10.821115 -10.821115 -0.046124925 0.025607299 -0.028009128 -0.13597295 -10.821115 0 1090800 -10.821115 -10.821115 -0.05447057 -0.083585991 -0.044290644 -0.035535076 -10.821115 0 1090900 -10.821115 -10.821115 0.043574654 0.074013565 0.023431258 0.033279138 -10.821115 0 1091000 -10.821115 -10.821115 0.0005775142 0.00096233165 -0.0015568212 0.0023270322 -10.821115 0 1091100 -10.821115 -10.821115 -0.0010704295 -0.001729914 -0.00027517039 -0.0012062043 -10.821115 0 1091187 -10.821115 -10.821115 -3.9481414e-06 5.550966e-05 -4.6222204e-05 -2.113188e-05 -10.821115 0 Loop time of 4.33498 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8210584845 -10.8211154337 -10.8211154337 Force two-norm initial, final = 0.0293878 3.8514e-07 Force max component initial, final = 0.0273835 1.45945e-07 Final line search alpha, max atom move = 0.5 7.29727e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4335 | 3.4335 | 3.4335 | 0.0 | 79.20 Neigh | 0.066525 | 0.066525 | 0.066525 | 0.0 | 1.53 Comm | 0.31944 | 0.31944 | 0.31944 | 0.0 | 7.37 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.50 Other | | 0.4934 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1091187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091187 -10.824217 -10.824217 -4.3625528 4.1023777 -3.0422697 -14.147766 -10.824217 0 1091200 -10.824306 -10.824306 -0.48968296 -0.30523004 -0.4316209 -0.73219796 -10.824306 0 1091300 -10.824326 -10.824326 0.0049023869 -0.0064810515 0.0090491283 0.012139084 -10.824326 0 1091400 -10.824326 -10.824326 0.00017175353 0.0019568914 -0.0010223602 -0.0004192706 -10.824326 0 1091500 -10.824326 -10.824326 0.00013427625 0.0011786302 0.00065998307 -0.0014357845 -10.824326 0 1091567 -10.824326 -10.824326 1.2016141e-07 -2.4684306e-06 6.6483575e-06 -3.8194426e-06 -10.824326 0 Loop time of 2.28655 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8242169798 -10.8243255682 -10.8243255682 Force two-norm initial, final = 0.0403754 4.39284e-08 Force max component initial, final = 0.0371987 1.74779e-08 Final line search alpha, max atom move = 0.5 8.73896e-09 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9504 | 1.9504 | 1.9504 | 0.0 | 85.30 Neigh | 0.040454 | 0.040454 | 0.040454 | 0.0 | 1.77 Comm | 0.05428 | 0.05428 | 0.05428 | 0.0 | 2.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.03 Other | | 0.2405 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091567 -10.828195 -10.828195 -5.3454546 5.3192531 -3.9720772 -17.38354 -10.828195 0 1091600 -10.828354 -10.828354 0.064269982 -0.83920996 0.47299449 0.55902542 -10.828354 0 1091700 -10.828363 -10.828363 0.12315963 0.22817362 -0.0050101446 0.1463154 -10.828363 0 1091800 -10.828363 -10.828363 0.019943229 0.0039490399 -0.062599397 0.11848004 -10.828363 0 1091900 -10.828363 -10.828363 -0.023519456 -0.059499981 -0.051243897 0.040185508 -10.828363 0 1092000 -10.828363 -10.828363 0.0012431532 -0.00020341249 -0.0024955546 0.0064284268 -10.828363 0 1092091 -10.828363 -10.828363 0.0017829961 0.0012830113 0.0026016632 0.0014643138 -10.828363 0 Loop time of 3.1817 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 = -10.8281953993 -10.8283627845 -10.8283627845 Force two-norm initial, final = 0.0499451 8.60253e-06 Force max component initial, final = 0.0456979 6.83809e-06 Final line search alpha, max atom move = 1 6.83809e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5558 | 2.5558 | 2.5558 | 0.0 | 80.33 Neigh | 0.02681 | 0.02681 | 0.02681 | 0.0 | 0.84 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 7.01 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 Other | | 0.3749 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092091 -10.832805 -10.832805 -6.1429238 6.1864242 -4.8368669 -19.778329 -10.832805 0 1092100 -10.832955 -10.832955 -1.2199439 -0.67667564 -0.15296595 -2.8301902 -10.832955 0 1092200 -10.833018 -10.833018 0.51574454 0.75199844 0.78393403 0.011301154 -10.833018 0 1092300 -10.833023 -10.833023 0.044710624 0.38918163 0.10988106 -0.36493081 -10.833023 0 1092400 -10.833024 -10.833024 -0.079945315 0.015038144 -0.045807688 -0.2090664 -10.833024 0 1092500 -10.833024 -10.833024 -0.017147535 4.7934445e-05 -0.020445352 -0.031045187 -10.833024 0 1092600 -10.833024 -10.833024 -0.011564147 -0.0011850097 -0.018035325 -0.015472107 -10.833024 0 1092700 -10.833024 -10.833024 -0.026826518 -0.025938746 -0.045867608 -0.0086732017 -10.833024 0 1092800 -10.833024 -10.833024 -0.0038188894 -0.0043482569 -0.007471595 0.00036318354 -10.833024 0 1092900 -10.833024 -10.833024 -0.00039054587 -0.00027744718 -0.00052382822 -0.0003703622 -10.833024 0 1093000 -10.833024 -10.833024 -4.5228489e-05 -2.379719e-05 -9.2767574e-05 -1.9120702e-05 -10.833024 0 1093069 -10.833024 -10.833024 7.7650685e-11 5.6583875e-08 -9.3543953e-09 -4.6996528e-08 -10.833024 0 Loop time of 5.91129 on 1 procs for 978 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 = -10.8328048047 -10.8330244789 -10.8330244789 Force two-norm initial, final = 0.057106 1.00069e-08 Force max component initial, final = 0.0519814 2.12653e-09 Final line search alpha, max atom move = 0.5 1.06327e-09 Iterations, force evaluations = 978 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0323 | 5.0323 | 5.0323 | 0.0 | 85.13 Neigh | 0.12851 | 0.12851 | 0.12851 | 0.0 | 2.17 Comm | 0.19042 | 0.19042 | 0.19042 | 0.0 | 3.22 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.03 Other | | 0.5577 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093069 -10.837727 -10.837727 -6.4510977 6.9136562 -5.5847607 -20.682189 -10.837727 0 1093100 -10.837952 -10.837952 -0.69093565 -3.0286392 -1.3177169 2.2735491 -10.837952 0 1093200 -10.837968 -10.837968 0.59004945 0.85441082 -0.13612402 1.0518615 -10.837968 0 1093300 -10.83797 -10.83797 -0.018172092 -0.029100288 -0.14343178 0.11801579 -10.83797 0 1093400 -10.83797 -10.83797 -0.109991 -0.17364258 -0.27348783 0.11715741 -10.83797 0 1093500 -10.837971 -10.837971 0.0027053762 0.010273881 -0.0037639242 0.0016061723 -10.837971 0 1093600 -10.837971 -10.837971 0.0049238223 0.0047895835 0.019637799 -0.0096559157 -10.837971 0 1093700 -10.837971 -10.837971 -0.0001754715 -0.00034959191 0.00028200688 -0.00045882946 -10.837971 0 1093775 -10.837971 -10.837971 -2.2166494e-08 -4.8707255e-08 -1.3162782e-08 -4.6294456e-09 -10.837971 0 Loop time of 4.26643 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8377273409 -10.8379708883 -10.8379708883 Force two-norm initial, final = 0.0603847 1.65852e-08 Force max component initial, final = 0.0543428 3.0444e-09 Final line search alpha, max atom move = 0.5 1.5222e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7248 | 3.7248 | 3.7248 | 0.0 | 87.31 Neigh | 0.046306 | 0.046306 | 0.046306 | 0.0 | 1.09 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 2.90 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.51 Other | | 0.3497 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1093775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093775 -10.842464 -10.842464 -6.3462952 6.9177242 -6.2825114 -19.674099 -10.842464 0 1093800 -10.842672 -10.842672 0.1369972 -0.65914631 0.2702254 0.79991251 -10.842672 0 1093900 -10.842682 -10.842682 -0.10804798 -0.20142269 0.26688961 -0.38961087 -10.842682 0 1094000 -10.842686 -10.842686 0.17236186 0.21540388 0.31474505 -0.013063363 -10.842686 0 1094100 -10.842686 -10.842686 0.00030564837 0.0082305583 0.002350885 -0.0096644983 -10.842686 0 1094200 -10.842686 -10.842686 -0.0047236781 0.00085440137 -0.01895892 0.0039334844 -10.842686 0 1094300 -10.842686 -10.842686 0.0063780396 0.013063719 0.011349119 -0.0052787189 -10.842686 0 1094400 -10.842686 -10.842686 -0.0056969561 -0.012815453 -0.0033250665 -0.0009503487 -10.842686 0 1094500 -10.842686 -10.842686 0.0006061138 0.002399444 -0.00023627977 -0.00034482281 -10.842686 0 1094600 -10.842686 -10.842686 -0.00075199641 -0.002359306 -0.0001637068 0.00026702359 -10.842686 0 1094617 -10.842686 -10.842686 -4.6354606e-05 -0.00089446728 5.7048868e-05 0.0006983546 -10.842686 0 Loop time of 5.03898 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8424636483 -10.8426864156 -10.8426864156 Force two-norm initial, final = 0.0583875 3.06948e-06 Force max component initial, final = 0.0516804 2.34855e-06 Final line search alpha, max atom move = 1 2.34855e-06 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.183 | 4.183 | 4.183 | 0.0 | 83.01 Neigh | 0.086135 | 0.086135 | 0.086135 | 0.0 | 1.71 Comm | 0.20945 | 0.20945 | 0.20945 | 0.0 | 4.16 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.03 Other | | 0.5584 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1094617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094617 -10.84633 -10.84633 -5.2848477 6.8208905 -6.629613 -16.045821 -10.84633 0 1094700 -10.846478 -10.846478 0.13830259 0.1351785 0.14574831 0.13398097 -10.846478 0 1094800 -10.846479 -10.846479 0.014458336 0.015347012 0.0057493747 0.022278622 -10.846479 0 1094900 -10.846479 -10.846479 0.00095660167 -0.0097756503 0.0032022913 0.009443164 -10.846479 0 1094971 -10.846479 -10.846479 -1.341604e-05 -1.3878794e-05 -1.4097777e-05 -1.2271548e-05 -10.846479 0 Loop time of 2.13626 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 = -10.8463296692 -10.8464786951 -10.8464786951 Force two-norm initial, final = 0.0499028 1.38884e-07 Force max component initial, final = 0.0421391 3.70213e-08 Final line search alpha, max atom move = 1 3.70213e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 79.41 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 1.96 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 4.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.021032 | 0.021032 | 0.021032 | 0.0 | 0.98 Other | | 0.2703 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094971 -10.848512 -10.848512 -3.0205353 6.5242152 -6.4304719 -9.1553491 -10.848512 0 1095000 -10.848561 -10.848561 0.032647448 0.069436279 -0.059681755 0.08818782 -10.848561 0 1095100 -10.848564 -10.848564 0.12450522 0.049907006 0.056783448 0.26682519 -10.848564 0 1095200 -10.848564 -10.848564 0.011480944 0.020391977 0.019493578 -0.005442724 -10.848564 0 1095300 -10.848564 -10.848564 -0.0013507982 -0.00041022848 0.00025431937 -0.0038964855 -10.848564 0 1095400 -10.848564 -10.848564 -0.0023059104 -0.0010328676 -0.0035881772 -0.0022966864 -10.848564 0 1095460 -10.848564 -10.848564 -5.1533983e-05 -6.7120151e-05 -3.8473367e-05 -4.9008431e-05 -10.848564 0 Loop time of 2.91504 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 = -10.8485123848 -10.8485643675 -10.8485643675 Force two-norm initial, final = 0.0344523 2.74378e-07 Force max component initial, final = 0.0240387 1.7618e-07 Final line search alpha, max atom move = 1 1.7618e-07 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6861 | 2.6861 | 2.6861 | 0.0 | 92.15 Neigh | 0.02356 | 0.02356 | 0.02356 | 0.0 | 0.81 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 1.16 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.03 Other | | 0.1705 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1095460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095460 -10.848266 -10.848266 0.28496701 5.6615492 -5.6489038 0.84225559 -10.848266 0 1095500 -10.848274 -10.848274 -0.13180813 -0.04771095 -0.078265546 -0.26944788 -10.848274 0 1095600 -10.848274 -10.848274 -0.013597817 -0.019290398 -0.0088604396 -0.012642614 -10.848274 0 1095700 -10.848274 -10.848274 -0.01165282 -0.065940553 0.0097047254 0.021277368 -10.848274 0 1095800 -10.848274 -10.848274 -0.00072390575 0.00083837166 -0.0023940924 -0.00061599655 -10.848274 0 1095900 -10.848274 -10.848274 0.007193334 0.0015598069 0.010813357 0.0092068377 -10.848274 0 1096000 -10.848274 -10.848274 -0.00022165055 0.00012120612 1.0547768e-05 -0.00079670554 -10.848274 0 1096068 -10.848274 -10.848274 3.7128164e-05 1.3128135e-05 0.00010035666 -2.1003055e-06 -10.848274 0 Loop time of 3.60187 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 = -10.8482662943 -10.8482742603 -10.8482742603 Force two-norm initial, final = 0.0212081 2.68338e-07 Force max component initial, final = 0.0148636 2.63511e-07 Final line search alpha, max atom move = 1 2.63511e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1261 | 3.1261 | 3.1261 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 2.87 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.03 Other | | 0.3711 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096068 -10.845243 -10.845243 4.1292726 4.1819865 -4.3987689 12.6046 -10.845243 0 1096100 -10.845328 -10.845328 0.4903191 0.62919023 0.8249541 0.016812948 -10.845328 0 1096200 -10.845333 -10.845333 -0.19272721 -0.3365145 -0.19046465 -0.051202475 -10.845333 0 1096300 -10.845334 -10.845334 0.10588765 0.15251627 0.10748638 0.057660302 -10.845334 0 1096400 -10.845334 -10.845334 -0.13136308 -0.10923689 -0.12607801 -0.15877434 -10.845334 0 1096500 -10.845334 -10.845334 -0.025714884 -0.049469907 -0.0016174736 -0.026057271 -10.845334 0 1096600 -10.845334 -10.845334 0.0012155847 -0.00068703524 0.0048216602 -0.00048787094 -10.845334 0 1096700 -10.845334 -10.845334 0.00044386862 0.000387057 0.0004505221 0.00049402676 -10.845334 0 1096800 -10.845334 -10.845334 1.66166e-06 -3.7497854e-08 4.2223759e-07 4.6002403e-06 -10.845334 0 1096900 -10.845334 -10.845334 9.8983697e-07 2.1447023e-06 2.3678795e-06 -1.5430708e-06 -10.845334 0 1096984 -10.845334 -10.845334 4.8201536e-07 1.0368344e-06 1.1415727e-06 -7.32361e-07 -10.845334 0 Loop time of 5.44345 on 1 procs for 916 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 = -10.8452430064 -10.8453343297 -10.8453343297 Force two-norm initial, final = 0.0375741 4.51225e-09 Force max component initial, final = 0.0330919 2.99778e-09 Final line search alpha, max atom move = 1 2.99778e-09 Iterations, force evaluations = 916 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6567 | 4.6567 | 4.6567 | 0.0 | 85.55 Neigh | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.47 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 2.69 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.41 Other | | 0.5921 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096984 -10.839716 -10.839716 7.7751229 2.2686598 -2.9249815 23.98169 -10.839716 0 1097000 -10.839974 -10.839974 0.36655531 0.2838372 0.16399775 0.65183099 -10.839974 0 1097100 -10.840012 -10.840012 0.16353047 0.15350158 0.12340389 0.21368596 -10.840012 0 1097200 -10.840012 -10.840012 -0.05009894 -0.070617162 -0.086857821 0.0071781622 -10.840012 0 1097300 -10.840012 -10.840012 -0.0048538536 0.087456019 0.044226205 -0.14624378 -10.840012 0 1097400 -10.840012 -10.840012 -0.0092337809 -0.0022383991 -0.013249731 -0.012213212 -10.840012 0 1097500 -10.840012 -10.840012 -0.00073562612 0.0013552161 -0.0040480088 0.00048591434 -10.840012 0 1097600 -10.840012 -10.840012 0.00039555032 0.001102164 -0.00039996487 0.00048445187 -10.840012 0 1097651 -10.840012 -10.840012 0.00030641257 0.00086118559 -0.0001475737 0.00020562581 -10.840012 0 Loop time of 4.0059 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8397156418 -10.8400120796 -10.8400120796 Force two-norm initial, final = 0.0653384 2.59678e-06 Force max component initial, final = 0.0629701 2.26199e-06 Final line search alpha, max atom move = 1 2.26199e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4795 | 3.4795 | 3.4795 | 0.0 | 86.86 Neigh | 0.024645 | 0.024645 | 0.024645 | 0.0 | 0.62 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 3.14 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.54 Other | | 0.3539 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1097651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097651 -10.832463 -10.832463 10.55014 0.27408236 -1.5223816 32.898718 -10.832463 0 1097700 -10.832977 -10.832977 -2.81384 -3.7886251 -1.1573537 -3.4955412 -10.832977 0 1097800 -10.832993 -10.832993 0.040921207 -0.16799903 0.18811691 0.10264574 -10.832993 0 1097900 -10.832994 -10.832994 0.042623016 0.14623023 0.060458692 -0.078819872 -10.832994 0 1098000 -10.832994 -10.832994 0.023640033 0.056809074 0.0053061049 0.0088049186 -10.832994 0 1098100 -10.832994 -10.832994 0.0049958967 0.0012323219 0.010753063 0.0030023055 -10.832994 0 1098183 -10.832994 -10.832994 -0.00046442759 -0.001200034 -0.00034896971 0.00015572095 -10.832994 0 Loop time of 3.22239 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 = -10.8324626936 -10.8329938427 -10.8329938427 Force two-norm initial, final = 0.0886761 3.31498e-06 Force max component initial, final = 0.0864076 3.15341e-06 Final line search alpha, max atom move = 1 3.15341e-06 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 85.53 Neigh | 0.07346 | 0.07346 | 0.07346 | 0.0 | 2.28 Comm | 0.077001 | 0.077001 | 0.077001 | 0.0 | 2.39 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.017404 | 0.017404 | 0.017404 | 0.0 | 0.54 Other | | 0.2982 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098183 -10.824412 -10.824412 12.164654 -1.4552871 -0.45968327 38.408932 -10.824412 0 1098200 -10.825037 -10.825037 -5.9963313 -3.8257321 -3.3824602 -10.780802 -10.825037 0 1098300 -10.825111 -10.825111 0.018658736 0.047272739 0.1365061 -0.12780263 -10.825111 0 1098400 -10.825111 -10.825111 0.061676615 0.12558008 0.082213092 -0.022763332 -10.825111 0 1098500 -10.825111 -10.825111 -0.0017671785 -0.0007551825 0.0019144221 -0.006460775 -10.825111 0 1098600 -10.825111 -10.825111 0.0005109063 -0.00088704515 0.0013250191 0.0010947449 -10.825111 0 1098700 -10.825111 -10.825111 -2.8458968e-07 -6.9980474e-07 1.0394109e-07 -2.579054e-07 -10.825111 0 1098773 -10.825111 -10.825111 2.8638596e-06 1.6427792e-06 3.7377074e-06 3.2110923e-06 -10.825111 0 Loop time of 3.60282 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 = -10.8244119555 -10.8251107825 -10.8251107825 Force two-norm initial, final = 0.103445 1.36613e-08 Force max component initial, final = 0.100918 9.82472e-09 Final line search alpha, max atom move = 1 9.82472e-09 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1681 | 3.1681 | 3.1681 | 0.0 | 87.93 Neigh | 0.05369 | 0.05369 | 0.05369 | 0.0 | 1.49 Comm | 0.062784 | 0.062784 | 0.062784 | 0.0 | 1.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.03 Other | | 0.3169 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1098773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098773 -10.816349 -10.816349 12.724418 -2.6139689 0.23127384 40.555949 -10.816349 0 1098800 -10.817035 -10.817035 -0.29538736 0.42466923 -0.55899828 -0.75183304 -10.817035 0 1098900 -10.817105 -10.817105 -0.19289361 -0.52586974 0.013926811 -0.066737892 -10.817105 0 1099000 -10.817107 -10.817107 0.14799853 0.18348598 0.15303906 0.10747054 -10.817107 0 1099100 -10.817107 -10.817107 -0.16461864 -0.085693101 -0.24812042 -0.16004239 -10.817107 0 1099200 -10.817107 -10.817107 -0.08932061 0.013775048 -0.12062531 -0.16111156 -10.817107 0 1099300 -10.817107 -10.817107 0.012972746 0.0082103988 0.020502028 0.010205812 -10.817107 0 1099400 -10.817107 -10.817107 -0.00037606417 0.00030012977 -0.0022933076 0.00086498537 -10.817107 0 1099500 -10.817107 -10.817107 -1.7080615e-06 -2.9696624e-06 -3.6219258e-05 3.4064736e-05 -10.817107 0 1099517 -10.817107 -10.817107 0.00029645673 -0.0003672058 0.0007143273 0.00054224871 -10.817107 0 Loop time of 4.481 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 = -10.8163486181 -10.8171073475 -10.8171073475 Force two-norm initial, final = 0.109302 2.58533e-06 Force max component initial, final = 0.106608 1.87855e-06 Final line search alpha, max atom move = 1 1.87855e-06 Iterations, force evaluations = 744 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9274 | 3.9274 | 3.9274 | 0.0 | 87.65 Neigh | 0.053716 | 0.053716 | 0.053716 | 0.0 | 1.20 Comm | 0.068054 | 0.068054 | 0.068054 | 0.0 | 1.52 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.042351 | 0.042351 | 0.042351 | 0.0 | 0.95 Other | | 0.3892 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1099517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099517 -10.808817 -10.808817 12.448529 -3.106382 0.66356967 39.788398 -10.808817 0 1099600 -10.809527 -10.809527 0.34076944 0.64632284 -0.3131314 0.68911687 -10.809527 0 1099700 -10.809534 -10.809534 -0.095360423 0.10857797 -0.40346218 0.0088029372 -10.809534 0 1099800 -10.809536 -10.809536 -0.1006911 0.20358946 -0.14690897 -0.35875379 -10.809536 0 1099900 -10.809536 -10.809536 -0.0021207348 0.2026243 -0.0066669552 -0.20231955 -10.809536 0 1100000 -10.809536 -10.809536 0.00053591994 0.0019002529 0.00035156709 -0.00064406017 -10.809536 0 1100100 -10.809536 -10.809536 0.00036935316 0.00050099914 0.0004551361 0.00015192423 -10.809536 0 1100156 -10.809536 -10.809536 0.00010079084 -0.00010615535 0.00018233286 0.000226195 -10.809536 0 Loop time of 3.8713 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 = -10.8088169255 -10.8095361869 -10.8095361869 Force two-norm initial, final = 0.107297 8.60046e-07 Force max component initial, final = 0.104643 5.94861e-07 Final line search alpha, max atom move = 1 5.94861e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1789 | 3.1789 | 3.1789 | 0.0 | 82.12 Neigh | 0.071988 | 0.071988 | 0.071988 | 0.0 | 1.86 Comm | 0.19904 | 0.19904 | 0.19904 | 0.0 | 5.14 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.53 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.56 Other | | 0.3791 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1100156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100156 -10.811877 -10.811877 -3.4993698 -0.6956754 1.5833751 -11.385809 -10.811877 0 1100200 -10.811945 -10.811945 -0.063557215 -0.071549866 -0.064992288 -0.054129492 -10.811945 0 1100300 -10.811947 -10.811947 0.12615212 0.049498169 0.17005478 0.15890342 -10.811947 0 1100400 -10.811947 -10.811947 0.0074721477 0.0098870716 0.042114261 -0.029584889 -10.811947 0 1100500 -10.811947 -10.811947 0.0010062808 -0.0018764947 0.00068764538 0.0042076916 -10.811947 0 1100600 -10.811947 -10.811947 4.2443856e-05 -0.00010720795 0.00029833602 -6.3796498e-05 -10.811947 0 1100601 -10.811947 -10.811947 0.00018975515 0.00060984134 -0.0003644478 0.00032387189 -10.811947 0 Loop time of 2.6612 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 = -10.8118774711 -10.8119472769 -10.8119472769 Force two-norm initial, final = 0.0309811 2.35953e-06 Force max component initial, final = 0.02996 1.60445e-06 Final line search alpha, max atom move = 1 1.60445e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2046 | 2.2046 | 2.2046 | 0.0 | 82.84 Neigh | 0.0043092 | 0.0043092 | 0.0043092 | 0.0 | 0.16 Comm | 0.089377 | 0.089377 | 0.089377 | 0.0 | 3.36 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.80 Other | | 0.3415 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1100601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100601 -10.804612 -10.804612 11.182109 -3.5942786 1.2164625 35.924144 -10.804612 0 1100700 -10.805193 -10.805193 -1.3922593 -2.5472229 -0.99479981 -0.63475504 -10.805193 0 1100800 -10.805201 -10.805201 0.1455819 0.053262773 0.25519442 0.12828849 -10.805201 0 1100900 -10.805202 -10.805202 0.0097592333 0.024891314 -0.0057192131 0.010105599 -10.805202 0 1101000 -10.805202 -10.805202 -0.0099344159 -0.015217259 0.0043648339 -0.018950822 -10.805202 0 1101100 -10.805202 -10.805202 0.0039292092 0.0080984379 0.0066946724 -0.0030054825 -10.805202 0 1101200 -10.805202 -10.805202 0.0018720303 0.00030988076 0.0027654632 0.002540747 -10.805202 0 1101300 -10.805202 -10.805202 -9.1236787e-05 -8.6423847e-05 -0.00058757929 0.00040029278 -10.805202 0 1101307 -10.805202 -10.805202 -4.9603079e-07 -1.516706e-06 -1.2900292e-07 1.5761653e-07 -10.805202 0 Loop time of 4.28805 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.804612422 -10.805201594 -10.805201594 Force two-norm initial, final = 0.0970868 3.43317e-07 Force max component initial, final = 0.0945133 5.89415e-08 Final line search alpha, max atom move = 0.5 2.94707e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6871 | 3.6871 | 3.6871 | 0.0 | 85.98 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 2.65 Comm | 0.087007 | 0.087007 | 0.087007 | 0.0 | 2.03 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.51 Other | | 0.3783 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1101307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101307 -10.798885 -10.798885 9.8433189 -3.6210574 1.2101178 31.940896 -10.798885 0 1101400 -10.79935 -10.79935 0.094653854 -0.42208267 0.33419327 0.37185097 -10.79935 0 1101500 -10.799352 -10.799352 0.0692423 0.038043827 0.029231608 0.14045146 -10.799352 0 1101600 -10.799352 -10.799352 0.012021425 -0.028251898 0.030236324 0.034079848 -10.799352 0 1101700 -10.799353 -10.799353 0.007263994 -0.028843433 0.037126511 0.013508904 -10.799353 0 1101800 -10.799353 -10.799353 -0.011912332 -0.00029845152 -0.031270206 -0.0041683368 -10.799353 0 1101900 -10.799353 -10.799353 0.0087771367 0.002343962 0.015368284 0.0086191646 -10.799353 0 1102000 -10.799353 -10.799353 -0.0024549109 0.00053153889 -0.0073236323 -0.00057263926 -10.799353 0 1102100 -10.799353 -10.799353 0.00079343489 0.00029239937 -0.0017404197 0.003828325 -10.799353 0 1102186 -10.799353 -10.799353 9.4703977e-05 0.00016872336 0.00038171356 -0.00026632499 -10.799353 0 Loop time of 5.32173 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 = -10.798885433 -10.7993525396 -10.7993525396 Force two-norm initial, final = 0.0864372 1.35725e-06 Force max component initial, final = 0.0840743 1.00513e-06 Final line search alpha, max atom move = 1 1.00513e-06 Iterations, force evaluations = 879 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5461 | 4.5461 | 4.5461 | 0.0 | 85.42 Neigh | 0.04755 | 0.04755 | 0.04755 | 0.0 | 0.89 Comm | 0.23989 | 0.23989 | 0.23989 | 0.0 | 4.51 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.42 Other | | 0.4658 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1102186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102186 -10.794162 -10.794162 8.2181071 -3.3634925 1.0211688 26.996645 -10.794162 0 1102200 -10.794431 -10.794431 -1.9484213 -2.1430236 1.3022231 -5.0044635 -10.794431 0 1102300 -10.794491 -10.794491 -0.54014653 -1.0072035 -0.18266607 -0.43057005 -10.794491 0 1102400 -10.794494 -10.794494 -0.15042071 -0.27532423 -0.32123531 0.14529741 -10.794494 0 1102500 -10.794498 -10.794498 -0.26996108 -0.78893507 -0.38195467 0.36100649 -10.794498 0 1102600 -10.7945 -10.7945 0.035534495 0.027919971 0.04177404 0.036909473 -10.7945 0 1102700 -10.7945 -10.7945 0.00099543167 0.0035487056 -0.00060785115 4.5440563e-05 -10.7945 0 1102800 -10.7945 -10.7945 -9.2528051e-05 -0.0015214699 0.001297428 -5.3542171e-05 -10.7945 0 1102900 -10.7945 -10.7945 1.2051689e-05 -0.00010469511 8.3400215e-05 5.7449961e-05 -10.7945 0 1102910 -10.7945 -10.7945 0.00064395198 0.00063095189 0.000273632 0.001027272 -10.7945 0 Loop time of 4.35137 on 1 procs for 724 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 = -10.7941624845 -10.7945000439 -10.7945000439 Force two-norm initial, final = 0.0731544 3.28978e-06 Force max component initial, final = 0.0710918 2.70515e-06 Final line search alpha, max atom move = 1 2.70515e-06 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6961 | 3.6961 | 3.6961 | 0.0 | 84.94 Neigh | 0.044255 | 0.044255 | 0.044255 | 0.0 | 1.02 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 2.47 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.03 Other | | 0.5017 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102910 -10.790414 -10.790414 6.2725146 -3.1971919 0.67543976 21.339296 -10.790414 0 1103000 -10.790629 -10.790629 0.2435863 0.14619312 -0.55170424 1.13627 -10.790629 0 1103100 -10.790631 -10.790631 0.014551616 0.064003488 0.10390569 -0.12425433 -10.790631 0 1103200 -10.790631 -10.790631 -0.01385008 -0.036180719 -0.015685325 0.010315803 -10.790631 0 1103300 -10.790631 -10.790631 0.01498413 0.019883123 -0.019194556 0.044263823 -10.790631 0 1103400 -10.790631 -10.790631 0.0029642596 0.0050102291 -0.01607758 0.019960129 -10.790631 0 1103500 -10.790631 -10.790631 -7.1594527e-05 -3.1969394e-05 -0.00074577178 0.00056295759 -10.790631 0 1103592 -10.790631 -10.790631 -1.7035533e-05 -4.1634507e-05 4.5257872e-05 -5.4729963e-05 -10.790631 0 Loop time of 4.10227 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 = -10.7904137259 -10.7906308025 -10.7906308025 Force two-norm initial, final = 0.0580358 2.20734e-07 Force max component initial, final = 0.0562157 1.44178e-07 Final line search alpha, max atom move = 1 1.44178e-07 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5054 | 3.5054 | 3.5054 | 0.0 | 85.45 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 0.68 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 2.59 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.03 Other | | 0.4611 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1103592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103592 -10.787569 -10.787569 4.498089 -2.6435441 0.37790399 15.759907 -10.787569 0 1103600 -10.787655 -10.787655 2.5605454 -2.9436952 9.9124297 0.71290179 -10.787655 0 1103700 -10.787692 -10.787692 0.076615838 0.044726656 -0.00014537941 0.18526624 -10.787692 0 1103800 -10.787693 -10.787693 0.0030443715 -0.0013891904 0.0057064697 0.0048158352 -10.787693 0 1103900 -10.787693 -10.787693 0.00021755918 7.7231097e-05 0.00013170477 0.00044374169 -10.787693 0 1103954 -10.787693 -10.787693 4.1918588e-07 -2.2282512e-05 2.7497417e-05 -3.9573478e-06 -10.787693 0 Loop time of 2.171 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.787569274 -10.7876925475 -10.7876925475 Force two-norm initial, final = 0.043007 1.3187e-07 Force max component initial, final = 0.0415302 7.24751e-08 Final line search alpha, max atom move = 0.5 3.62376e-08 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 82.10 Neigh | 0.046238 | 0.046238 | 0.046238 | 0.0 | 2.13 Comm | 0.054055 | 0.054055 | 0.054055 | 0.0 | 2.49 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.03 Other | | 0.2875 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1103954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103954 -10.785599 -10.785599 3.0726776 -1.6162229 0.25030982 10.583946 -10.785599 0 1104000 -10.785656 -10.785656 -0.12482127 0.71003796 -1.7049692 0.62046738 -10.785656 0 1104100 -10.785658 -10.785658 0.011973446 0.028316034 -0.16068333 0.16828763 -10.785658 0 1104200 -10.785658 -10.785658 0.035143307 0.068516307 0.045529803 -0.0086161892 -10.785658 0 1104300 -10.785658 -10.785658 -0.020326012 -0.022368525 -0.017072291 -0.02153722 -10.785658 0 1104400 -10.785658 -10.785658 -0.0030436883 -0.0036292277 -0.0051152653 -0.00038657205 -10.785658 0 1104500 -10.785658 -10.785658 0.0022290597 0.00087242633 0.0017049979 0.0041097548 -10.785658 0 1104600 -10.785658 -10.785658 2.5073186e-05 1.2345675e-05 0.00012983068 -6.6956795e-05 -10.785658 0 1104660 -10.785658 -10.785658 -8.6588365e-08 1.7505538e-07 1.3166562e-06 -1.7514766e-06 -10.785658 0 Loop time of 4.24332 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7855993006 -10.7856578411 -10.7856578411 Force two-norm initial, final = 0.0288523 1.27845e-07 Force max component initial, final = 0.027897 3.01939e-08 Final line search alpha, max atom move = 0.5 1.5097e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7801 | 3.7801 | 3.7801 | 0.0 | 89.08 Neigh | 0.046137 | 0.046137 | 0.046137 | 0.0 | 1.09 Comm | 0.12318 | 0.12318 | 0.12318 | 0.0 | 2.90 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.03 Other | | 0.2923 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 1104660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104660 -10.784506 -10.784506 1.5959832 -0.8466332 0.10809521 5.5264876 -10.784506 0 1104700 -10.784523 -10.784523 0.0086450866 -0.32392975 -0.14627754 0.49614255 -10.784523 0 1104800 -10.784524 -10.784524 -0.078298106 -0.05911418 -0.031664781 -0.14411536 -10.784524 0 1104900 -10.784524 -10.784524 0.031942069 0.041564373 0.045155202 0.0091066326 -10.784524 0 1105000 -10.784524 -10.784524 -6.2946166e-05 -0.00082976919 -0.0020297402 0.0026706709 -10.784524 0 1105061 -10.784524 -10.784524 6.9956347e-06 9.1543338e-06 -1.3535622e-07 1.1967927e-05 -10.784524 0 Loop time of 2.40059 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7845056154 -10.7845235842 -10.7845235842 Force two-norm initial, final = 0.0151135 1.18701e-07 Force max component initial, final = 0.0145689 3.15499e-08 Final line search alpha, max atom move = 0.5 1.57749e-08 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 86.25 Neigh | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.77 Comm | 0.095882 | 0.095882 | 0.095882 | 0.0 | 3.99 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2146 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1105061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105061 -10.784304 -10.784304 0.090055534 -0.31460642 -0.016156879 0.6009299 -10.784304 0 1105100 -10.784305 -10.784305 0.018784679 0.037878307 0.012590056 0.0058856737 -10.784305 0 1105200 -10.784305 -10.784305 -0.0048722398 0.011778353 1.7287341e-05 -0.02641236 -10.784305 0 1105300 -10.784305 -10.784305 0.0025407886 0.0033367261 0.0022659195 0.0020197203 -10.784305 0 1105400 -10.784305 -10.784305 2.346287e-05 3.1318214e-05 -5.005544e-05 8.9125836e-05 -10.784305 0 1105420 -10.784305 -10.784305 -1.7488979e-07 1.7015745e-06 -7.5201087e-07 -1.4742329e-06 -10.784305 0 Loop time of 2.14182 on 1 procs for 359 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7843035375 -10.7843049439 -10.7843049439 Force two-norm initial, final = 0.00203107 2.66287e-07 Force max component initial, final = 0.00158431 5.62564e-08 Final line search alpha, max atom move = 0.5 2.81282e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8492 | 1.8492 | 1.8492 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093947 | 0.093947 | 0.093947 | 0.0 | 4.39 Output | 0.020463 | 0.020463 | 0.020463 | 0.0 | 0.96 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.03 Other | | 0.1774 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105420 -10.784998 -10.784998 -1.3793356 0.083407059 -0.10107283 -4.1203409 -10.784998 0 1105500 -10.785006 -10.785006 0.19542745 0.15675165 0.12540156 0.30412916 -10.785006 0 1105600 -10.785006 -10.785006 0.030155129 0.12261962 -0.06317259 0.031018362 -10.785006 0 1105700 -10.785007 -10.785007 0.0091833485 0.0066855215 -0.0120017 0.032866224 -10.785007 0 1105800 -10.785007 -10.785007 0.0065715839 0.012276399 0.0082385705 -0.00080021777 -10.785007 0 1105900 -10.785007 -10.785007 -0.00045459752 -0.0014555956 9.0764495e-05 1.038531e-06 -10.785007 0 1106000 -10.785007 -10.785007 0.00012398614 0.0016311878 -0.00018920796 -0.0010700214 -10.785007 0 1106100 -10.785007 -10.785007 -5.4508044e-05 -0.00013375775 -0.00029723708 0.0002674707 -10.785007 0 1106200 -10.785007 -10.785007 7.2761971e-07 -6.5576577e-07 2.1467789e-06 6.9184601e-07 -10.785007 0 1106300 -10.785007 -10.785007 -7.5354535e-09 -6.1522627e-09 1.4018494e-09 -1.7855947e-08 -10.785007 0 1106342 -10.785007 -10.785007 -4.262292e-09 -2.1020917e-09 -7.0868043e-09 -3.5979801e-09 -10.785007 0 Loop time of 5.49083 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7849982171 -10.7850065563 -10.7850065563 Force two-norm initial, final = 0.0110684 2.18283e-11 Force max component initial, final = 0.0108631 1.86828e-11 Final line search alpha, max atom move = 1 1.86828e-11 Iterations, force evaluations = 922 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7728 | 4.7728 | 4.7728 | 0.0 | 86.92 Neigh | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.39 Comm | 0.14257 | 0.14257 | 0.14257 | 0.0 | 2.60 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.03 Other | | 0.552 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106342 -10.786571 -10.786571 -2.6646495 0.73326993 -0.18667211 -8.5405465 -10.786571 0 1106400 -10.786607 -10.786607 0.077160854 0.93241181 -0.80321239 0.10228315 -10.786607 0 1106500 -10.786608 -10.786608 -0.014521446 0.058166166 -0.12354522 0.021814712 -10.786608 0 1106600 -10.786608 -10.786608 5.6920053e-05 -6.8043288e-05 0.0011174472 -0.00087864374 -10.786608 0 1106646 -10.786608 -10.786608 -0.00039579283 -0.001393161 -0.0010571132 0.0012628957 -10.786608 0 Loop time of 1.8173 on 1 procs for 304 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 = -10.7865711378 -10.7866079522 -10.7866079522 Force two-norm initial, final = 0.0230463 5.69132e-06 Force max component initial, final = 0.0225152 3.67223e-06 Final line search alpha, max atom move = 1 3.67223e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 86.88 Neigh | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.12 Comm | 0.063996 | 0.063996 | 0.063996 | 0.0 | 3.52 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.03 Other | | 0.1716 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1106646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106646 -10.789008 -10.789008 -3.7501931 1.7160975 -0.24701339 -12.719664 -10.789008 0 1106700 -10.789084 -10.789084 0.16095828 -0.49144398 0.82327481 0.15104403 -10.789084 0 1106800 -10.78909 -10.78909 0.015316823 -0.085505018 -0.21564854 0.34710403 -10.78909 0 1106900 -10.789092 -10.789092 0.0054206913 0.11187776 -0.11372179 0.01810611 -10.789092 0 1107000 -10.789092 -10.789092 -0.027248528 -0.024428463 -0.031840263 -0.025476857 -10.789092 0 1107100 -10.789092 -10.789092 0.0015694341 -0.007424136 -0.0021150499 0.014247488 -10.789092 0 1107200 -10.789092 -10.789092 0.0022849126 0.002686299 -0.007110358 0.011278797 -10.789092 0 1107300 -10.789092 -10.789092 -0.0056992337 0.0011728635 -0.016184116 -0.0020864487 -10.789092 0 1107358 -10.789092 -10.789092 0.00011136178 -0.00011427488 -0.00014238715 0.00059074736 -10.789092 0 Loop time of 4.31674 on 1 procs for 712 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 = -10.7890077414 -10.7890922608 -10.7890922608 Force two-norm initial, final = 0.0345236 2.63521e-06 Force max component initial, final = 0.0335279 1.55716e-06 Final line search alpha, max atom move = 1 1.55716e-06 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4842 | 3.4842 | 3.4842 | 0.0 | 80.71 Neigh | 0.025851 | 0.025851 | 0.025851 | 0.0 | 0.60 Comm | 0.16026 | 0.16026 | 0.16026 | 0.0 | 3.71 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.03 Other | | 0.6448 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1107358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107358 -10.792316 -10.792316 -4.8874187 2.6641311 -0.38622667 -16.940161 -10.792316 0 1107400 -10.792462 -10.792462 -0.32764185 -2.2409481 0.32051276 0.93750976 -10.792462 0 1107500 -10.792469 -10.792469 0.038934876 -0.0031865847 0.095713248 0.024277964 -10.792469 0 1107600 -10.792469 -10.792469 -0.012550016 -0.047942065 0.018632406 -0.0083403882 -10.792469 0 1107700 -10.792469 -10.792469 0.0001327596 -0.0051665691 0.0061692083 -0.00060436033 -10.792469 0 1107800 -10.792469 -10.792469 -0.0022979597 0.00061064859 -0.0027686662 -0.0047358614 -10.792469 0 1107900 -10.792469 -10.792469 -0.00024764312 -0.00027436294 -0.00024441919 -0.00022414723 -10.792469 0 1107932 -10.792469 -10.792469 3.5988701e-05 4.0312839e-05 5.4326895e-05 1.332637e-05 -10.792469 0 Loop time of 3.48734 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 = -10.7923159771 -10.7924691797 -10.7924691797 Force two-norm initial, final = 0.0461276 1.95896e-07 Force max component initial, final = 0.0446441 1.4314e-07 Final line search alpha, max atom move = 1 1.4314e-07 Iterations, force evaluations = 574 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9064 | 2.9064 | 2.9064 | 0.0 | 83.34 Neigh | 0.06045 | 0.06045 | 0.06045 | 0.0 | 1.73 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 3.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.62 Other | | 0.38 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107932 -10.796533 -10.796533 -6.3551844 3.0361722 -0.73505604 -21.366669 -10.796533 0 1108000 -10.796771 -10.796771 0.12702935 0.523639 0.25274449 -0.39529543 -10.796771 0 1108100 -10.79678 -10.79678 0.034783759 0.1059982 0.13019565 -0.13184258 -10.79678 0 1108200 -10.79678 -10.79678 -0.055223047 -0.16178086 -0.00040618479 -0.0034820929 -10.79678 0 1108300 -10.79678 -10.79678 0.0016233276 -0.0027425807 0.0052222498 0.0023903136 -10.79678 0 1108400 -10.79678 -10.79678 7.371825e-05 -0.00037580322 0.00032531672 0.00027164125 -10.79678 0 1108500 -10.79678 -10.79678 1.1843465e-05 6.4089072e-06 8.670524e-06 2.0450964e-05 -10.79678 0 1108600 -10.79678 -10.79678 1.895806e-07 1.4342128e-06 3.065799e-07 -1.1720509e-06 -10.79678 0 1108638 -10.79678 -10.79678 -3.6863537e-10 -1.5180254e-09 -3.190933e-10 7.3121257e-10 -10.79678 0 Loop time of 4.33868 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7965334892 -10.7967800316 -10.7967800316 Force two-norm initial, final = 0.0580585 9.35848e-10 Force max component initial, final = 0.0562951 2.10928e-10 Final line search alpha, max atom move = 0.5 1.05464e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7342 | 3.7342 | 3.7342 | 0.0 | 86.07 Neigh | 0.048373 | 0.048373 | 0.048373 | 0.0 | 1.11 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 3.60 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.03 Other | | 0.3984 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108638 -10.801708 -10.801708 -7.8553202 3.1340132 -1.039634 -25.66034 -10.801708 0 1108700 -10.802049 -10.802049 -0.091240084 0.014280208 0.15313347 -0.44113393 -10.802049 0 1108800 -10.802067 -10.802067 0.045471989 0.11325069 0.033433789 -0.010268514 -10.802067 0 1108900 -10.802067 -10.802067 0.0045027306 -0.036166477 0.072735949 -0.023061281 -10.802067 0 1109000 -10.802067 -10.802067 -0.010515195 -0.0042330536 0.00016527824 -0.027477809 -10.802067 0 1109100 -10.802067 -10.802067 -0.0013698467 0.00023382513 -0.0027648041 -0.0015785611 -10.802067 0 1109200 -10.802067 -10.802067 -8.6385683e-05 -0.00019232661 -2.8180833e-05 -3.8649601e-05 -10.802067 0 1109279 -10.802067 -10.802067 1.1902657e-05 1.0608889e-05 1.3742982e-05 1.1356101e-05 -10.802067 0 Loop time of 3.97788 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 = -10.8017078379 -10.8020667314 -10.8020667314 Force two-norm initial, final = 0.0695455 8.72698e-08 Force max component initial, final = 0.0675852 3.61842e-08 Final line search alpha, max atom move = 1 3.61842e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3398 | 3.3398 | 3.3398 | 0.0 | 83.96 Neigh | 0.11527 | 0.11527 | 0.11527 | 0.0 | 2.90 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 4.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.03 Other | | 0.334 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1109279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109279 -10.807823 -10.807823 -9.080955 3.1222839 -1.0970227 -29.268126 -10.807823 0 1109300 -10.808214 -10.808214 -3.3868945 -1.9042761 -6.2147259 -2.0416814 -10.808214 0 1109400 -10.80829 -10.80829 0.41976712 -0.70477322 0.33890058 1.625174 -10.80829 0 1109500 -10.808294 -10.808294 -0.061363791 -0.10467144 0.10329087 -0.1827108 -10.808294 0 1109600 -10.808295 -10.808295 0.094437398 0.19466045 -0.15514301 0.24379476 -10.808295 0 1109700 -10.808296 -10.808296 0.050354092 0.094626184 0.015633003 0.04080309 -10.808296 0 1109800 -10.808296 -10.808296 0.007305119 0.016213427 -0.0096450282 0.015346958 -10.808296 0 1109900 -10.808296 -10.808296 -0.014019049 -0.027571013 -0.0018376857 -0.01264845 -10.808296 0 1110000 -10.808296 -10.808296 -0.00057937277 0.0043860752 -0.0060841549 -4.003857e-05 -10.808296 0 1110100 -10.808296 -10.808296 -0.00027905491 0.00035938166 0.00029071822 -0.0014872646 -10.808296 0 1110200 -10.808296 -10.808296 -3.0495666e-05 9.9546638e-05 -0.00017573885 -1.5294791e-05 -10.808296 0 1110300 -10.808296 -10.808296 -2.8583809e-06 -3.294444e-06 -1.2174711e-06 -4.0632278e-06 -10.808296 0 1110306 -10.808296 -10.808296 -3.6498482e-06 9.5197556e-06 -1.7683682e-05 -2.7856177e-06 -10.808296 0 Loop time of 6.29634 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8078232723 -10.8082958817 -10.8082958817 Force two-norm initial, final = 0.0791776 5.39482e-08 Force max component initial, final = 0.0770563 4.65389e-08 Final line search alpha, max atom move = 1 4.65389e-08 Iterations, force evaluations = 1027 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4329 | 5.4329 | 5.4329 | 0.0 | 86.29 Neigh | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.96 Comm | 0.19702 | 0.19702 | 0.19702 | 0.0 | 3.13 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.62 Other | | 0.567 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1110306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110306 -10.814741 -10.814741 -9.8859855 3.0017613 -0.93721093 -31.722507 -10.814741 0 1110400 -10.815301 -10.815301 -0.92228883 -1.4992996 0.2773326 -1.5448995 -10.815301 0 1110500 -10.815307 -10.815307 -0.047494174 -0.14035907 0.057472186 -0.059595637 -10.815307 0 1110600 -10.815307 -10.815307 0.0010210337 0.00017250309 -0.0017415361 0.0046321343 -10.815307 0 1110700 -10.815307 -10.815307 0.00043996247 -0.00048232311 0.0015949545 0.00020725602 -10.815307 0 1110800 -10.815307 -10.815307 4.8451931e-06 2.7655918e-06 -1.6782024e-06 1.344819e-05 -10.815307 0 1110900 -10.815307 -10.815307 -2.184966e-07 -7.0149192e-07 1.8241306e-07 -1.3641095e-07 -10.815307 0 1111000 -10.815307 -10.815307 3.3438028e-11 -2.6076152e-10 8.1315723e-10 -4.5208162e-10 -10.815307 0 1111037 -10.815307 -10.815307 5.3990375e-11 8.6525439e-11 2.041773e-11 5.5027955e-11 -10.815307 0 Loop time of 4.54281 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8147412777 -10.8153066426 -10.8153066426 Force two-norm initial, final = 0.0857199 5.81342e-13 Force max component initial, final = 0.0834801 2.27562e-13 Final line search alpha, max atom move = 0.5 1.13781e-13 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7984 | 3.7984 | 3.7984 | 0.0 | 83.61 Neigh | 0.12359 | 0.12359 | 0.12359 | 0.0 | 2.72 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 3.39 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.03 Other | | 0.4651 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 1111037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111037 -10.82218 -10.82218 -10.17607 2.8459065 -0.65746854 -32.716647 -10.82218 0 1111100 -10.822766 -10.822766 -1.9718922 -2.3712064 -1.1362978 -2.4081725 -10.822766 0 1111200 -10.822788 -10.822788 0.31032429 0.055070193 0.73748813 0.13841455 -10.822788 0 1111300 -10.822791 -10.822791 -0.081083762 0.11836844 -0.073138968 -0.28848075 -10.822791 0 1111400 -10.822792 -10.822792 -0.046282339 -0.16252548 -0.031352094 0.055030555 -10.822792 0 1111500 -10.822792 -10.822792 0.00011386026 -0.00068559343 0.0010019836 2.5190582e-05 -10.822792 0 1111600 -10.822792 -10.822792 -0.00052222085 -0.0019765914 -0.0030401446 0.0034500734 -10.822792 0 1111648 -10.822792 -10.822792 -8.9441515e-06 1.641542e-05 1.328324e-05 -5.6531114e-05 -10.822792 0 Loop time of 3.84809 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 = -10.8221798325 -10.8227924296 -10.8227924296 Force two-norm initial, final = 0.0883621 2.65088e-07 Force max component initial, final = 0.0860548 1.48704e-07 Final line search alpha, max atom move = 1 1.48704e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.306 | 3.306 | 3.306 | 0.0 | 85.91 Neigh | 0.18611 | 0.18611 | 0.18611 | 0.0 | 4.84 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.62 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.03 Other | | 0.3306 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111648 -10.829677 -10.829677 -9.9225892 2.1997378 -0.18686923 -31.780636 -10.829677 0 1111700 -10.830233 -10.830233 -0.42938676 -0.19596682 -0.0544444 -1.0377491 -10.830233 0 1111800 -10.830257 -10.830257 -0.56182221 -1.1902188 0.2653448 -0.76059261 -10.830257 0 1111900 -10.830263 -10.830263 -0.22799054 -0.17354891 -0.04373973 -0.46668297 -10.830263 0 1112000 -10.830264 -10.830264 0.0095748679 0.11274405 -0.010757699 -0.073261751 -10.830264 0 1112100 -10.830264 -10.830264 0.0039293452 -0.00084000923 -0.0034450287 0.016073073 -10.830264 0 1112200 -10.830264 -10.830264 -0.0017333491 -0.0060801067 -0.0065576631 0.0074377226 -10.830264 0 1112232 -10.830264 -10.830264 -7.8539698e-05 -0.00054475092 -2.1589544e-06 0.00031129078 -10.830264 0 Loop time of 3.69927 on 1 procs for 584 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 = -10.8296766218 -10.8302644785 -10.8302644785 Force two-norm initial, final = 0.0857449 2.44249e-06 Force max component initial, final = 0.0835529 1.43133e-06 Final line search alpha, max atom move = 1 1.43133e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1507 | 3.1507 | 3.1507 | 0.0 | 85.17 Neigh | 0.19943 | 0.19943 | 0.19943 | 0.0 | 5.39 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 2.72 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.2471 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 53 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 : 1112232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112232 -10.836569 -10.836569 -9.0099839 0.93825266 0.45536509 -28.423569 -10.836569 0 1112300 -10.837036 -10.837036 0.20207349 0.39377924 0.1265446 0.085896622 -10.837036 0 1112400 -10.837045 -10.837045 0.028014073 0.06541558 -0.028920337 0.047546976 -10.837045 0 1112500 -10.837045 -10.837045 0.021501181 -0.0092136871 0.043066955 0.030650276 -10.837045 0 1112600 -10.837045 -10.837045 -0.048116352 -0.045129332 -0.04390801 -0.055311714 -10.837045 0 1112700 -10.837045 -10.837045 0.0098150414 0.017957223 0.024012845 -0.012524943 -10.837045 0 1112800 -10.837045 -10.837045 0.0044415478 0.001329454 0.0022512155 0.009743974 -10.837045 0 1112900 -10.837045 -10.837045 -0.0024152043 -0.0030368138 -0.0029664506 -0.0012423486 -10.837045 0 1113000 -10.837045 -10.837045 0.00039162001 -0.0010418845 0.0010999727 0.0011167719 -10.837045 0 1113090 -10.837045 -10.837045 0.00026667733 -0.00013947346 0.0005859531 0.00035355234 -10.837045 0 Loop time of 5.28249 on 1 procs for 858 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 = -10.8365692487 -10.8370453941 -10.8370453941 Force two-norm initial, final = 0.0765939 1.84777e-06 Force max component initial, final = 0.0746939 1.53928e-06 Final line search alpha, max atom move = 1 1.53928e-06 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3722 | 4.3722 | 4.3722 | 0.0 | 82.77 Neigh | 0.11533 | 0.11533 | 0.11533 | 0.0 | 2.18 Comm | 0.21505 | 0.21505 | 0.21505 | 0.0 | 4.07 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0016947 | 0.0016947 | 0.0016947 | 0.0 | 0.03 Other | | 0.5779 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113090 -10.842052 -10.842052 -7.1956732 -0.75316855 1.3738891 -22.20774 -10.842052 0 1113100 -10.842256 -10.842256 -1.1549577 -0.86977473 -2.0233205 -0.57177803 -10.842256 0 1113200 -10.842339 -10.842339 -0.15288064 -0.44222092 -0.45027089 0.43384989 -10.842339 0 1113300 -10.842342 -10.842342 -0.25271042 0.01875022 -0.031096227 -0.74578524 -10.842342 0 1113400 -10.842343 -10.842343 -0.066603806 0.022874144 -0.18079737 -0.04188819 -10.842343 0 1113500 -10.842344 -10.842344 0.091641527 0.049653866 0.10210437 0.12316634 -10.842344 0 1113600 -10.842345 -10.842345 -0.0081235892 -0.040712658 -0.019029001 0.035370892 -10.842345 0 1113700 -10.842345 -10.842345 -0.0039262419 0.00077424021 -0.0078863411 -0.0046666249 -10.842345 0 1113800 -10.842345 -10.842345 -0.00014081119 -9.0574021e-05 -0.00015105382 -0.00018080574 -10.842345 0 1113865 -10.842345 -10.842345 -1.6191639e-06 3.8720777e-05 -4.4452715e-05 8.7444615e-07 -10.842345 0 Loop time of 4.68857 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8420521737 -10.8423446763 -10.8423446763 Force two-norm initial, final = 0.0599726 4.4046e-07 Force max component initial, final = 0.0583369 1.16737e-07 Final line search alpha, max atom move = 0.5 5.83685e-08 Iterations, force evaluations = 775 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9983 | 3.9983 | 3.9983 | 0.0 | 85.28 Neigh | 0.064574 | 0.064574 | 0.064574 | 0.0 | 1.38 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 3.54 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.03 Other | | 0.4578 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113865 -10.845332 -10.845332 -4.3325366 -2.5821092 2.6665815 -13.082082 -10.845332 0 1113900 -10.845421 -10.845421 0.28220667 0.8943533 -0.41552137 0.36778808 -10.845421 0 1114000 -10.845433 -10.845433 -0.11774454 -0.35281508 0.58807089 -0.58848943 -10.845433 0 1114100 -10.845436 -10.845436 -0.13128581 0.10410815 -0.32988449 -0.16808109 -10.845436 0 1114200 -10.845436 -10.845436 -0.03443289 -0.14587038 0.0064363439 0.036135367 -10.845436 0 1114300 -10.845436 -10.845436 -0.020906766 -0.00072067312 0.033119295 -0.09511892 -10.845436 0 1114400 -10.845436 -10.845436 0.013272894 0.061549972 -0.023296935 0.0015656465 -10.845436 0 1114500 -10.845436 -10.845436 0.038786703 0.034052102 0.044807481 0.037500525 -10.845436 0 1114600 -10.845436 -10.845436 -0.00025830001 -0.0047392051 -0.0041984289 0.008162734 -10.845436 0 1114700 -10.845436 -10.845436 0.0017570281 0.0017075743 0.001284599 0.0022789111 -10.845436 0 1114800 -10.845436 -10.845436 2.6467531e-05 9.8240263e-05 0.00011499971 -0.00013383739 -10.845436 0 1114900 -10.845436 -10.845436 -7.8807175e-06 -5.9012635e-06 -6.7117038e-06 -1.1029185e-05 -10.845436 0 1114922 -10.845436 -10.845436 8.5515096e-10 5.5654239e-07 -5.0145034e-07 -5.2526593e-08 -10.845436 0 Loop time of 6.45391 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453315989 -10.8454363232 -10.8454363232 Force two-norm initial, final = 0.0366136 9.91645e-09 Force max component initial, final = 0.0343549 2.13047e-09 Final line search alpha, max atom move = 0.5 1.06524e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3848 | 5.3848 | 5.3848 | 0.0 | 83.44 Neigh | 0.066322 | 0.066322 | 0.066322 | 0.0 | 1.03 Comm | 0.16847 | 0.16847 | 0.16847 | 0.0 | 2.61 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.03 Other | | 0.8318 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114922 -10.84593 -10.84593 -0.81393277 -4.365461 4.0941934 -2.1705306 -10.84593 0 1115000 -10.845939 -10.845939 0.037120096 -0.011102831 0.011621155 0.11084196 -10.845939 0 1115100 -10.845939 -10.845939 -0.029774099 -0.051983227 -0.042602665 0.0052635958 -10.845939 0 1115200 -10.845939 -10.845939 -0.0039899369 -0.0043576899 -0.0064330315 -0.0011790893 -10.845939 0 1115300 -10.845939 -10.845939 -0.0015886598 -0.0050476342 0.0021514259 -0.0018697711 -10.845939 0 1115384 -10.845939 -10.845939 -4.6056279e-05 1.5309397e-05 -0.00013661468 -1.6863551e-05 -10.845939 0 Loop time of 2.77176 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 = -10.8459298012 -10.8459393562 -10.8459393562 Force two-norm initial, final = 0.0168808 5.88091e-07 Force max component initial, final = 0.0114622 3.58656e-07 Final line search alpha, max atom move = 1 3.58656e-07 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4237 | 2.4237 | 2.4237 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07317 | 0.07317 | 0.07317 | 0.0 | 2.64 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.03 Other | | 0.2738 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115384 -10.843951 -10.843951 2.6846959 -5.7998483 5.3313547 8.5225813 -10.843951 0 1115400 -10.843991 -10.843991 0.015116224 -0.071536107 0.18547022 -0.068585442 -10.843991 0 1115500 -10.843996 -10.843996 -0.0060272876 -0.043500275 0.01492396 0.010494452 -10.843996 0 1115600 -10.843996 -10.843996 -0.010955442 -0.03999091 0.0071227477 1.8364301e-06 -10.843996 0 1115700 -10.843996 -10.843996 0.020842554 -0.0059240332 0.063399029 0.0050526659 -10.843996 0 1115800 -10.843996 -10.843996 -0.0072979665 -0.002738446 -0.0070198816 -0.012135572 -10.843996 0 1115900 -10.843996 -10.843996 -5.7997158e-05 -0.00040004028 0.0001579225 6.8126308e-05 -10.843996 0 1116000 -10.843996 -10.843996 2.4461229e-05 -0.00012769797 -3.3304602e-05 0.00023438626 -10.843996 0 1116100 -10.843996 -10.843996 3.630482e-06 2.5296535e-06 -2.0212991e-06 1.0383091e-05 -10.843996 0 1116200 -10.843996 -10.843996 8.0906531e-08 -1.5062374e-07 1.5052556e-07 2.4281777e-07 -10.843996 0 1116300 -10.843996 -10.843996 1.8888606e-09 1.7193853e-09 -5.0034649e-09 8.9506615e-09 -10.843996 0 1116301 -10.843996 -10.843996 3.8070748e-08 3.0168332e-08 5.9688421e-08 2.4355492e-08 -10.843996 0 Loop time of 5.54529 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8439514512 -10.8439962781 -10.8439962781 Force two-norm initial, final = 0.0309311 1.87325e-10 Force max component initial, final = 0.0223767 1.56712e-10 Final line search alpha, max atom move = 1 1.56712e-10 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7486 | 4.7486 | 4.7486 | 0.0 | 85.63 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.41 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 3.46 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.40 Other | | 0.5598 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1116301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116301 -10.840038 -10.840038 5.4571249 -6.6785724 6.06607 16.983877 -10.840038 0 1116400 -10.840187 -10.840187 0.25363515 0.70360458 0.084286334 -0.026985449 -10.840187 0 1116500 -10.84019 -10.84019 0.11951954 0.11557708 0.33339621 -0.090414675 -10.84019 0 1116600 -10.840192 -10.840192 0.12040525 0.12292339 -0.071334302 0.30962666 -10.840192 0 1116700 -10.840193 -10.840193 0.041071123 -0.011989763 0.18190854 -0.04670541 -10.840193 0 1116800 -10.840193 -10.840193 -0.0024055758 -0.0079912161 0.00085182067 -7.7332018e-05 -10.840193 0 1116900 -10.840193 -10.840193 -4.3217681e-05 3.504523e-05 7.065001e-05 -0.00023534828 -10.840193 0 1117000 -10.840193 -10.840193 1.4533189e-05 2.6434154e-05 -7.9012333e-06 2.5066648e-05 -10.840193 0 1117007 -10.840193 -10.840193 1.3303981e-08 -3.1206711e-07 5.6871153e-08 2.9510791e-07 -10.840193 0 Loop time of 4.2875 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8400377133 -10.8401933048 -10.8401933048 Force two-norm initial, final = 0.0515208 5.39833e-08 Force max component initial, final = 0.044597 1.20461e-08 Final line search alpha, max atom move = 0.5 6.02303e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6502 | 3.6502 | 3.6502 | 0.0 | 85.14 Neigh | 0.02473 | 0.02473 | 0.02473 | 0.0 | 0.58 Comm | 0.18425 | 0.18425 | 0.18425 | 0.0 | 4.30 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.03 Other | | 0.4267 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 1117007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117007 -10.835047 -10.835047 7.1830885 -6.9541176 6.1997335 22.30365 -10.835047 0 1117100 -10.835302 -10.835302 -0.7503506 -0.40798803 -1.2228435 -0.62022025 -10.835302 0 1117200 -10.835304 -10.835304 0.043990097 0.079478648 0.027250377 0.025241265 -10.835304 0 1117300 -10.835304 -10.835304 0.021990545 -0.022593742 0.0058860236 0.082679353 -10.835304 0 1117400 -10.835304 -10.835304 -0.084269282 -0.10912492 -0.073344988 -0.070337939 -10.835304 0 1117500 -10.835304 -10.835304 0.0014323515 0.00066205066 0.0087895664 -0.0051545625 -10.835304 0 1117600 -10.835304 -10.835304 0.0009864649 0.0013286786 0.00048446255 0.0011462536 -10.835304 0 1117700 -10.835304 -10.835304 -0.00060407829 -0.00052362559 -0.0019796257 0.00069101641 -10.835304 0 1117716 -10.835304 -10.835304 8.8976831e-07 -1.2506208e-05 -2.0356101e-05 3.5531614e-05 -10.835304 0 Loop time of 4.30604 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8350466486 -10.835304334 -10.835304334 Force two-norm initial, final = 0.0648552 3.56493e-07 Force max component initial, final = 0.0585777 9.33128e-08 Final line search alpha, max atom move = 0.5 4.66564e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6707 | 3.6707 | 3.6707 | 0.0 | 85.25 Neigh | 0.046281 | 0.046281 | 0.046281 | 0.0 | 1.07 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 2.49 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.50 Other | | 0.4598 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1117716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117716 -10.829764 -10.829764 7.7368373 -7.0325662 5.7958001 24.447278 -10.829764 0 1117800 -10.830063 -10.830063 -0.17566702 0.07138492 -0.28671235 -0.31167364 -10.830063 0 1117900 -10.830065 -10.830065 -0.15290378 -0.020421829 -0.26385684 -0.17443268 -10.830065 0 1118000 -10.830066 -10.830066 -0.028923692 -0.050373688 -0.0057817942 -0.030615594 -10.830066 0 1118100 -10.830066 -10.830066 -0.01983553 -0.0012393712 -0.021077946 -0.037189272 -10.830066 0 1118200 -10.830066 -10.830066 0.0092424499 0.0060176407 0.0025480954 0.019161614 -10.830066 0 1118300 -10.830066 -10.830066 -0.0024152841 -0.002271743 -0.0018935775 -0.0030805318 -10.830066 0 1118400 -10.830066 -10.830066 0.0025942874 0.0032869963 0.001327391 0.0031684749 -10.830066 0 1118500 -10.830066 -10.830066 1.2310861e-05 4.799475e-05 -1.9570275e-05 8.5081076e-06 -10.830066 0 1118521 -10.830066 -10.830066 -2.4236215e-05 -4.7050043e-05 2.9541063e-05 -5.5199664e-05 -10.830066 0 Loop time of 4.88155 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 = -10.8297637726 -10.8300657274 -10.8300657274 Force two-norm initial, final = 0.0700277 2.07725e-07 Force max component initial, final = 0.064225 1.45004e-07 Final line search alpha, max atom move = 1 1.45004e-07 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0413 | 4.0413 | 4.0413 | 0.0 | 82.79 Neigh | 0.086202 | 0.086202 | 0.086202 | 0.0 | 1.77 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 3.36 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.03 Other | | 0.5884 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1118521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118521 -10.824771 -10.824771 7.4467901 -6.6049613 5.0306526 23.914679 -10.824771 0 1118600 -10.825054 -10.825054 -0.1104166 0.0046879704 -0.29714922 -0.038788561 -10.825054 0 1118700 -10.825056 -10.825056 -0.014253909 -0.014923049 -0.0095366767 -0.018302 -10.825056 0 1118800 -10.825056 -10.825056 -0.010436544 -0.012906912 -0.0058582806 -0.012544439 -10.825056 0 1118900 -10.825056 -10.825056 -0.0042066246 -0.0024484439 -0.01040028 0.00022885025 -10.825056 0 1119000 -10.825056 -10.825056 -0.00026981419 -4.9514345e-05 -0.00028339597 -0.00047653225 -10.825056 0 1119100 -10.825056 -10.825056 5.2806705e-06 -0.00012379124 1.5350202e-05 0.00012428305 -10.825056 0 1119109 -10.825056 -10.825056 -3.4705271e-06 7.4047791e-06 2.7727209e-06 -2.0589081e-05 -10.825056 0 Loop time of 3.56369 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8247709962 -10.825055961 -10.825055961 Force two-norm initial, final = 0.0679505 6.21177e-08 Force max component initial, final = 0.0628448 5.41024e-08 Final line search alpha, max atom move = 1 5.41024e-08 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9693 | 2.9693 | 2.9693 | 0.0 | 83.32 Neigh | 0.022818 | 0.022818 | 0.022818 | 0.0 | 0.64 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 4.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.03 Other | | 0.4264 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119109 -10.820432 -10.820432 6.672253 -5.560551 4.1844766 21.392833 -10.820432 0 1119200 -10.820656 -10.820656 -0.0049210939 0.41562214 0.034494749 -0.46488017 -10.820656 0 1119300 -10.82066 -10.82066 -0.25167102 -0.2329005 -0.35384085 -0.1682717 -10.82066 0 1119400 -10.82066 -10.82066 0.061798758 -0.031804015 0.081230849 0.13596944 -10.82066 0 1119500 -10.82066 -10.82066 0.083988764 0.0031101319 0.24483308 0.0040230839 -10.82066 0 1119600 -10.82066 -10.82066 -0.0042939886 -0.0087609431 -0.0019048203 -0.0022162023 -10.82066 0 1119697 -10.82066 -10.82066 3.5007886e-06 2.8152895e-05 -2.1100267e-06 -1.5540502e-05 -10.82066 0 Loop time of 3.59336 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8204322872 -10.8206604165 -10.8206604165 Force two-norm initial, final = 0.0604008 1.27365e-07 Force max component initial, final = 0.0562347 7.4033e-08 Final line search alpha, max atom move = 1 7.4033e-08 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9056 | 2.9056 | 2.9056 | 0.0 | 80.86 Neigh | 0.07116 | 0.07116 | 0.07116 | 0.0 | 1.98 Comm | 0.1194 | 0.1194 | 0.1194 | 0.0 | 3.32 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.03 Other | | 0.4959 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1119697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119697 -10.816955 -10.816955 5.4171893 -4.5168506 3.2465881 17.52183 -10.816955 0 1119700 -10.816969 -10.816969 4.2180971 2.3582938 -1.2867266 11.582724 -10.816969 0 1119800 -10.81711 -10.81711 0.017205958 -0.049655871 0.036262311 0.065011433 -10.81711 0 1119900 -10.81711 -10.81711 0.005691043 0.025653954 -0.015133577 0.0065527523 -10.81711 0 1120000 -10.81711 -10.81711 0.0006240586 0.00089687318 0.00024850532 0.00072679731 -10.81711 0 1120048 -10.81711 -10.81711 0.00028563836 9.8178053e-05 0.00042026394 0.00033847307 -10.81711 0 Loop time of 2.12163 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8169552924 -10.8171102888 -10.8171102888 Force two-norm initial, final = 0.049376 1.65818e-06 Force max component initial, final = 0.046072 1.10526e-06 Final line search alpha, max atom move = 1 1.10526e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 88.83 Neigh | 0.022605 | 0.022605 | 0.022605 | 0.0 | 1.07 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 0.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.99 Other | | 0.1807 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1120048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120048 -10.814429 -10.814429 3.9189563 -3.4030974 2.3145207 12.845446 -10.814429 0 1120100 -10.814509 -10.814509 0.46510499 0.81321549 0.6253602 -0.043260721 -10.814509 0 1120200 -10.814513 -10.814513 0.18382271 -0.24562365 0.18466387 0.61242791 -10.814513 0 1120300 -10.814514 -10.814514 0.16828231 0.36132543 0.031387964 0.11213352 -10.814514 0 1120400 -10.814515 -10.814515 0.01081178 0.0026300287 0.041946308 -0.012140996 -10.814515 0 1120500 -10.814515 -10.814515 0.002435394 0.013030093 0.022830029 -0.028553941 -10.814515 0 1120600 -10.814515 -10.814515 -0.015213702 -0.015327921 -0.0086325989 -0.021680586 -10.814515 0 1120700 -10.814515 -10.814515 -0.0064597112 -0.013924673 -0.0059258108 0.00047135023 -10.814515 0 1120775 -10.814515 -10.814515 -0.0001291731 0.00078873175 0.00023725658 -0.0014135076 -10.814515 0 Loop time of 4.38058 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 = -10.8144285775 -10.8145148159 -10.8145148159 Force two-norm initial, final = 0.0362593 4.34861e-06 Force max component initial, final = 0.0337838 3.71748e-06 Final line search alpha, max atom move = 1 3.71748e-06 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8171 | 3.8171 | 3.8171 | 0.0 | 87.14 Neigh | 0.0044131 | 0.0044131 | 0.0044131 | 0.0 | 0.10 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 2.45 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.042232 | 0.042232 | 0.042232 | 0.0 | 0.96 Other | | 0.4091 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1120775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120775 -10.812856 -10.812856 2.2940391 -2.3390707 1.3633572 7.8578309 -10.812856 0 1120800 -10.812888 -10.812888 -0.043344766 0.085858644 0.10636735 -0.3222603 -10.812888 0 1120900 -10.812891 -10.812891 0.0057716872 -0.047888769 0.073612448 -0.0084086173 -10.812891 0 1121000 -10.812891 -10.812891 0.0022538371 0.0033709173 0.011895955 -0.0085053607 -10.812891 0 1121100 -10.812891 -10.812891 9.2146501e-05 0.00025089845 0.00016630971 -0.00014076866 -10.812891 0 1121200 -10.812891 -10.812891 -0.00026584928 -0.00018875243 -0.00020672835 -0.00040206706 -10.812891 0 1121300 -10.812891 -10.812891 -7.4321853e-07 -1.1742508e-06 -1.4093977e-06 3.5399298e-07 -10.812891 0 1121400 -10.812891 -10.812891 -1.79653e-08 -3.5210715e-08 -6.0310075e-08 4.1624889e-08 -10.812891 0 1121455 -10.812891 -10.812891 -1.9381226e-09 -5.1381239e-10 3.5129229e-10 -5.6518477e-09 -10.812891 0 Loop time of 4.08049 on 1 procs for 680 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 = -10.8128562942 -10.8128909633 -10.8128909633 Force two-norm initial, final = 0.0223785 1.65211e-11 Force max component initial, final = 0.0206699 1.48668e-11 Final line search alpha, max atom move = 1 1.48668e-11 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 88.72 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.05 Comm | 0.081142 | 0.081142 | 0.081142 | 0.0 | 1.99 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.03 Other | | 0.3753 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1121455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121455 -10.812229 -10.812229 0.77236829 -1.1186317 0.48077754 2.9549591 -10.812229 0 1121500 -10.812235 -10.812235 -0.029009969 0.032490706 -0.01041007 -0.10911054 -10.812235 0 1121600 -10.812235 -10.812235 -0.018534709 -0.019168071 -0.011524621 -0.024911435 -10.812235 0 1121700 -10.812235 -10.812235 -0.012146648 -0.015233097 -0.019009844 -0.0021970021 -10.812235 0 1121800 -10.812236 -10.812236 -0.00053412263 -0.0013944225 -0.00094242182 0.00073447638 -10.812236 0 1121900 -10.812236 -10.812236 0.00048148554 0.00049440242 0.00079103698 0.00015901721 -10.812236 0 1122000 -10.812236 -10.812236 1.5590498e-05 0.00045918986 -0.00017658718 -0.00023583119 -10.812236 0 1122024 -10.812236 -10.812236 -2.891924e-06 5.3760034e-06 4.8202513e-05 -6.2254288e-05 -10.812236 0 Loop time of 3.39737 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 = -10.8122289207 -10.8122355022 -10.8122355022 Force two-norm initial, final = 0.00867197 2.30728e-07 Force max component initial, final = 0.00777377 1.63774e-07 Final line search alpha, max atom move = 1 1.63774e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9015 | 2.9015 | 2.9015 | 0.0 | 85.40 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 3.48 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.03 Other | | 0.3751 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1122024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122024 -10.81256 -10.81256 -0.71072546 0.030360509 -0.28624561 -1.8762913 -10.81256 0 1122100 -10.812562 -10.812562 0.041895066 0.014149561 0.094237822 0.017297814 -10.812562 0 1122200 -10.812562 -10.812562 0.037756681 0.033591618 0.043833033 0.035845393 -10.812562 0 1122300 -10.812562 -10.812562 0.0033678816 -0.00065107775 0.0080638708 0.0026908517 -10.812562 0 1122400 -10.812562 -10.812562 -0.00021250001 -0.00025296397 0.00041376545 -0.00079830153 -10.812562 0 1122500 -10.812562 -10.812562 0.00059183435 0.00074569477 0.00043116605 0.00059864224 -10.812562 0 1122552 -10.812562 -10.812562 -5.3864841e-06 -6.2133573e-06 -2.8079521e-06 -7.1381429e-06 -10.812562 0 Loop time of 3.15929 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 = -10.8125599922 -10.8125621353 -10.8125621353 Force two-norm initial, final = 0.00510595 2.76634e-08 Force max component initial, final = 0.00493625 1.87794e-08 Final line search alpha, max atom move = 1 1.87794e-08 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7726 | 2.7726 | 2.7726 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096132 | 0.096132 | 0.096132 | 0.0 | 3.04 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.03 Other | | 0.2894 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1122552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122552 -10.813848 -10.813848 -2.0694092 1.2800279 -1.0472839 -6.4409715 -10.813848 0 1122600 -10.813868 -10.813868 0.18100306 0.194726 0.012122361 0.33616081 -10.813868 0 1122700 -10.813869 -10.813869 0.029167959 0.037469454 0.015206761 0.034827663 -10.813869 0 1122800 -10.813869 -10.813869 0.0066620841 0.0068248525 0.0048420749 0.0083193249 -10.813869 0 1122900 -10.813869 -10.813869 0.00062629224 0.00026122019 0.0057393828 -0.0041217263 -10.813869 0 1123000 -10.813869 -10.813869 0.00036589721 0.00040587483 0.00012696779 0.00056484902 -10.813869 0 1123100 -10.813869 -10.813869 0.00016430568 0.00030869739 -0.00033956359 0.00052378323 -10.813869 0 1123200 -10.813869 -10.813869 -1.8814759e-06 -1.9416641e-06 -4.2950163e-06 5.9225266e-07 -10.813869 0 1123300 -10.813869 -10.813869 -4.8228533e-06 3.2412152e-07 -1.2161226e-05 -2.6314557e-06 -10.813869 0 1123400 -10.813869 -10.813869 -2.1687568e-09 5.2790508e-09 -1.1555179e-08 -2.3014278e-10 -10.813869 0 1123433 -10.813869 -10.813869 -3.5972494e-10 -4.1059855e-10 -1.7742241e-09 1.1056478e-09 -10.813869 0 Loop time of 5.30593 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8138481462 -10.8138687064 -10.8138687064 Force two-norm initial, final = 0.0178305 7.83866e-12 Force max component initial, final = 0.0169448 4.66721e-12 Final line search alpha, max atom move = 0.5 2.3336e-12 Iterations, force evaluations = 881 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5548 | 4.5548 | 4.5548 | 0.0 | 85.84 Neigh | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.04 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 1.98 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.03 Other | | 0.642 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1123433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123433 -10.816084 -10.816084 -3.338424 2.5647462 -1.8868333 -10.693185 -10.816084 0 1123500 -10.81614 -10.81614 -0.088932674 -0.2314321 0.33871628 -0.37408221 -10.81614 0 1123600 -10.816143 -10.816143 0.16910316 0.4421644 0.14578209 -0.080637009 -10.816143 0 1123700 -10.816143 -10.816143 -0.058771996 -0.003638412 -0.1376839 -0.034993672 -10.816143 0 1123800 -10.816143 -10.816143 -0.0084304365 -0.043869306 0.038768315 -0.020190318 -10.816143 0 1123900 -10.816143 -10.816143 0.010896808 0.0068755799 0.014181457 0.011633388 -10.816143 0 1124000 -10.816143 -10.816143 -0.0024238292 0.0022404022 -0.0073333923 -0.0021784976 -10.816143 0 1124100 -10.816143 -10.816143 -0.0012260881 0.00051320131 -0.0028160377 -0.0013754279 -10.816143 0 1124200 -10.816143 -10.816143 0.00011069343 -0.00017144028 0.00029700147 0.00020651909 -10.816143 0 1124300 -10.816143 -10.816143 4.523072e-05 4.2298174e-05 4.9285359e-05 4.4108626e-05 -10.816143 0 1124400 -10.816143 -10.816143 0.00017473694 0.00032724878 5.738027e-05 0.00013958177 -10.816143 0 1124488 -10.816143 -10.816143 -7.2695171e-07 -4.3424564e-06 2.9564623e-06 -7.9486098e-07 -10.816143 0 Loop time of 6.34411 on 1 procs for 1055 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8160840989 -10.8161433285 -10.8161433285 Force two-norm initial, final = 0.0299405 3.23231e-08 Force max component initial, final = 0.0281288 1.14208e-08 Final line search alpha, max atom move = 0.5 5.7104e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4389 | 5.4389 | 5.4389 | 0.0 | 85.73 Neigh | 0.082939 | 0.082939 | 0.082939 | 0.0 | 1.31 Comm | 0.18026 | 0.18026 | 0.18026 | 0.0 | 2.84 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.03 Other | | 0.6395 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1124488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124488 -10.81925 -10.81925 -4.5196456 3.7459853 -2.7112896 -14.593632 -10.81925 0 1124500 -10.819342 -10.819342 0.30310489 -0.51135715 0.0093136417 1.4113582 -10.819342 0 1124600 -10.819364 -10.819364 -0.0065409788 0.071679246 0.022986516 -0.1142887 -10.819364 0 1124700 -10.819364 -10.819364 -0.038088208 -0.057259903 -0.048229737 -0.0087749839 -10.819364 0 1124800 -10.819364 -10.819364 0.011888849 0.0038250632 0.018220189 0.013621295 -10.819364 0 1124900 -10.819364 -10.819364 -1.9929821e-06 -3.5627354e-05 -2.9732634e-05 5.9381041e-05 -10.819364 0 1124930 -10.819364 -10.819364 0.0003343663 0.00046399941 0.00012417082 0.00041492866 -10.819364 0 Loop time of 2.67746 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8192500291 -10.819364004 -10.819364004 Force two-norm initial, final = 0.0411003 1.67101e-06 Force max component initial, final = 0.0383833 1.22006e-06 Final line search alpha, max atom move = 1 1.22006e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2149 | 2.2149 | 2.2149 | 0.0 | 82.72 Neigh | 0.047304 | 0.047304 | 0.047304 | 0.0 | 1.77 Comm | 0.056856 | 0.056856 | 0.056856 | 0.0 | 2.12 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.3573 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1124930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124930 -10.823272 -10.823272 -5.5850032 4.7633508 -3.4841881 -18.034172 -10.823272 0 1125000 -10.823445 -10.823445 0.38345896 0.33108294 0.75078093 0.068512995 -10.823445 0 1125100 -10.823448 -10.823448 -0.087711971 -0.17876312 0.020590492 -0.10496329 -10.823448 0 1125200 -10.823449 -10.823449 0.21535589 0.19212228 0.14291081 0.31103458 -10.823449 0 1125300 -10.82345 -10.82345 0.14688917 0.1382699 0.44902694 -0.14662933 -10.82345 0 1125400 -10.82345 -10.82345 0.0081186187 0.034869045 0.0071420319 -0.017655221 -10.82345 0 1125500 -10.82345 -10.82345 0.0012901691 0.0045209539 -0.0026455503 0.0019951039 -10.82345 0 1125600 -10.82345 -10.82345 0.0011454106 -0.00075733426 0.00062056288 0.0035730031 -10.82345 0 1125656 -10.82345 -10.82345 -0.00050077198 -0.00098042066 -0.00013159024 -0.00039030503 -10.82345 0 Loop time of 4.3944 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 = -10.8232724202 -10.8234502706 -10.8234502706 Force two-norm initial, final = 0.0509514 3.04228e-06 Force max component initial, final = 0.0474228 2.57724e-06 Final line search alpha, max atom move = 1 2.57724e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4947 | 3.4947 | 3.4947 | 0.0 | 79.53 Neigh | 0.047272 | 0.047272 | 0.047272 | 0.0 | 1.08 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 5.89 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.03 Other | | 0.5919 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1125656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125656 -10.827995 -10.827995 -6.433876 5.6321517 -4.1849133 -20.748866 -10.827995 0 1125700 -10.828226 -10.828226 0.14879429 0.50505002 0.13442656 -0.19309372 -10.828226 0 1125800 -10.828233 -10.828233 -0.14916247 -0.18247474 -0.13635323 -0.12865946 -10.828233 0 1125900 -10.828233 -10.828233 -0.013136634 -0.016146259 0.0023777114 -0.025641354 -10.828233 0 1126000 -10.828233 -10.828233 0.00067507386 0.0084050579 0.0014598543 -0.0078396906 -10.828233 0 1126100 -10.828233 -10.828233 3.3476756e-05 8.5323913e-05 0.00025563422 -0.00024052787 -10.828233 0 1126200 -10.828233 -10.828233 0.00019253163 0.00019689291 0.00015791638 0.00022278561 -10.828233 0 1126300 -10.828233 -10.828233 3.981122e-06 8.1350529e-07 -6.7440225e-06 1.7873883e-05 -10.828233 0 1126400 -10.828233 -10.828233 -9.102954e-07 -1.2127049e-05 4.057755e-06 5.3384074e-06 -10.828233 0 1126424 -10.828233 -10.828233 -3.6342727e-07 2.8645637e-08 -4.4309681e-07 -6.7583063e-07 -10.828233 0 Loop time of 4.62022 on 1 procs for 768 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 = -10.8279952296 -10.8282334941 -10.8282334941 Force two-norm initial, final = 0.0588052 2.76138e-09 Force max component initial, final = 0.0545478 1.77682e-09 Final line search alpha, max atom move = 1 1.77682e-09 Iterations, force evaluations = 768 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8722 | 3.8722 | 3.8722 | 0.0 | 83.81 Neigh | 0.027899 | 0.027899 | 0.027899 | 0.0 | 0.60 Comm | 0.20719 | 0.20719 | 0.20719 | 0.0 | 4.48 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.03 Other | | 0.5111 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1126424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126424 -10.833152 -10.833152 -6.915255 6.2515559 -4.8347619 -22.162559 -10.833152 0 1126500 -10.833418 -10.833418 0.69841798 0.90505447 0.64180477 0.5483947 -10.833418 0 1126600 -10.833425 -10.833425 -0.19936747 0.075280823 -0.1924538 -0.48092943 -10.833425 0 1126700 -10.833426 -10.833426 0.30965706 0.18458761 0.3770139 0.36736968 -10.833426 0 1126800 -10.833427 -10.833427 0.043380182 0.13082503 -0.22386532 0.22318083 -10.833427 0 1126900 -10.833427 -10.833427 -0.045974855 -0.053551131 -0.0037370468 -0.080636387 -10.833427 0 1127000 -10.833427 -10.833427 0.017022598 0.011590907 0.020750827 0.018726058 -10.833427 0 1127100 -10.833427 -10.833427 -8.9193493e-05 -6.3152432e-05 -0.00021484031 1.0412262e-05 -10.833427 0 1127130 -10.833427 -10.833427 4.7434e-09 -1.8271284e-08 3.7488334e-08 -4.9868495e-09 -10.833427 0 Loop time of 4.27011 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8331517839 -10.8334268822 -10.8334268822 Force two-norm initial, final = 0.0631602 2.41167e-08 Force max component initial, final = 0.0582481 5.16597e-09 Final line search alpha, max atom move = 0.5 2.58298e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7154 | 3.7154 | 3.7154 | 0.0 | 87.01 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 0.73 Comm | 0.17668 | 0.17668 | 0.17668 | 0.0 | 4.14 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.03 Other | | 0.3452 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1127130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127130 -10.838305 -10.838305 -7.0087069 6.1895348 -5.4312698 -21.784386 -10.838305 0 1127200 -10.838567 -10.838567 0.11041257 0.24817115 0.25190708 -0.16884054 -10.838567 0 1127300 -10.838573 -10.838573 0.012086666 0.013508295 0.060697706 -0.037946004 -10.838573 0 1127400 -10.838573 -10.838573 -0.014517635 -0.013767756 -0.032087286 0.0023021378 -10.838573 0 1127490 -10.838573 -10.838573 -1.1488097e-06 -1.8061139e-05 4.3549753e-05 -2.8935043e-05 -10.838573 0 Loop time of 2.2104 on 1 procs for 360 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 = -10.8383048678 -10.8385734304 -10.8385734304 Force two-norm initial, final = 0.0625018 3.18093e-07 Force max component initial, final = 0.0572376 1.14406e-07 Final line search alpha, max atom move = 0.5 5.72029e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.913 | 1.913 | 1.913 | 0.0 | 86.55 Neigh | 0.093445 | 0.093445 | 0.093445 | 0.0 | 4.23 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 1.55 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.169 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127490 -10.842821 -10.842821 -6.1557966 6.1163223 -5.6753838 -18.908328 -10.842821 0 1127500 -10.842978 -10.842978 -11.997116 -13.072687 -7.7325154 -15.186145 -10.842978 0 1127600 -10.843015 -10.843015 -0.93107673 -0.54125963 -1.0308558 -1.2211147 -10.843015 0 1127700 -10.84302 -10.84302 -0.27405254 -0.57896012 -0.19564148 -0.047556009 -10.84302 0 1127800 -10.843022 -10.843022 0.0083098036 0.34065116 -0.040605973 -0.27511578 -10.843022 0 1127900 -10.843024 -10.843024 -0.01943524 -0.015810772 -0.015608638 -0.026886309 -10.843024 0 1128000 -10.843024 -10.843024 -0.0045662997 -0.0034780272 -0.0056930966 -0.0045277753 -10.843024 0 1128100 -10.843024 -10.843024 -0.0020562674 -0.0010458745 -0.0046226833 -0.00050024435 -10.843024 0 1128200 -10.843024 -10.843024 -0.013890339 -0.016238544 -0.015241222 -0.01019125 -10.843024 0 1128247 -10.843024 -10.843024 -0.0011955921 -0.0010256917 -0.0020910531 -0.00047003168 -10.843024 0 Loop time of 4.54431 on 1 procs for 757 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 = -10.8428208204 -10.8430242002 -10.8430242002 Force two-norm initial, final = 0.0554129 6.32541e-06 Force max component initial, final = 0.0496668 5.49201e-06 Final line search alpha, max atom move = 1 5.49201e-06 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9143 | 3.9143 | 3.9143 | 0.0 | 86.14 Neigh | 0.046248 | 0.046248 | 0.046248 | 0.0 | 1.02 Comm | 0.16223 | 0.16223 | 0.16223 | 0.0 | 3.57 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.03 Other | | 0.4197 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128247 -10.845908 -10.845908 -4.1863993 5.8445151 -5.4679257 -12.935787 -10.845908 0 1128300 -10.846002 -10.846002 -0.095573252 -0.50865055 -0.17099946 0.39293026 -10.846002 0 1128400 -10.846004 -10.846004 0.18840837 0.15288678 0.17852601 0.23381232 -10.846004 0 1128500 -10.846004 -10.846004 0.0070388642 0.0092695112 0.013858339 -0.0020112572 -10.846004 0 1128600 -10.846004 -10.846004 2.095755e-05 -0.00083900689 0.00099615736 -9.4277822e-05 -10.846004 0 1128700 -10.846004 -10.846004 -0.00073413499 -0.0010493573 -0.0010439172 -0.00010913049 -10.846004 0 1128772 -10.846004 -10.846004 3.4623646e-07 6.2871798e-06 1.0471813e-05 -1.5720283e-05 -10.846004 0 Loop time of 3.15816 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8459076419 -10.8460044369 -10.8460044369 Force two-norm initial, final = 0.040673 1.03451e-07 Force max component initial, final = 0.0339705 4.12851e-08 Final line search alpha, max atom move = 1 4.12851e-08 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 76.69 Neigh | 0.043124 | 0.043124 | 0.043124 | 0.0 | 1.37 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 5.00 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.65 Modify | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.68 Other | | 0.4931 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1128772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128772 -10.846768 -10.846768 -1.1474282 5.0455455 -4.7496439 -3.7381861 -10.846768 0 1128800 -10.846781 -10.846781 -0.034245987 -0.039324219 -0.057238855 -0.0061748857 -10.846781 0 1128900 -10.846782 -10.846782 -0.030063539 -0.022989323 -0.038532827 -0.028668467 -10.846782 0 1129000 -10.846782 -10.846782 -0.068706481 -0.11010365 -0.015857267 -0.080158527 -10.846782 0 1129100 -10.846782 -10.846782 -0.0045619219 -0.0045383752 -0.0049800036 -0.004167387 -10.846782 0 1129200 -10.846782 -10.846782 -0.0012646974 -0.00070984554 -0.0010409446 -0.002043302 -10.846782 0 1129300 -10.846782 -10.846782 0.00011575872 0.00036583684 -0.00017236944 0.00015380877 -10.846782 0 1129400 -10.846782 -10.846782 1.9619518e-05 5.5136534e-05 -1.8184663e-05 2.1906682e-05 -10.846782 0 1129405 -10.846782 -10.846782 -8.0448188e-06 -5.0506589e-06 -3.4692165e-06 -1.5614581e-05 -10.846782 0 Loop time of 3.77076 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 = -10.8467683375 -10.8467821309 -10.8467821309 Force two-norm initial, final = 0.0208538 4.56311e-08 Force max component initial, final = 0.013248 4.09997e-08 Final line search alpha, max atom move = 1 4.09997e-08 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2444 | 3.2444 | 3.2444 | 0.0 | 86.04 Neigh | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 0.06 Comm | 0.083431 | 0.083431 | 0.083431 | 0.0 | 2.21 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.57 Other | | 0.419 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1129405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129405 -10.844905 -10.844905 2.5972408 3.6722614 -3.598134 7.7175949 -10.844905 0 1129500 -10.844944 -10.844944 0.04941994 0.062594815 0.065523791 0.020141213 -10.844944 0 1129600 -10.844944 -10.844944 0.080902124 0.15447162 0.025767355 0.062467398 -10.844944 0 1129700 -10.844944 -10.844944 -0.00878065 -0.01765978 0.00017337055 -0.008855541 -10.844944 0 1129800 -10.844944 -10.844944 0.0013051092 0.0085019558 -0.0041527202 -0.000433908 -10.844944 0 1129900 -10.844944 -10.844944 -0.0015004726 -0.0015843308 -0.0008505482 -0.0020665388 -10.844944 0 1130000 -10.844944 -10.844944 -5.6248927e-08 -3.2897338e-07 4.205718e-07 -2.603452e-07 -10.844944 0 1130100 -10.844944 -10.844944 1.7346466e-08 1.2657079e-08 2.7545578e-08 1.1836743e-08 -10.844944 0 1130133 -10.844944 -10.844944 -1.1535794e-08 -1.3468557e-08 -9.7846282e-09 -1.1354197e-08 -10.844944 0 Loop time of 4.36278 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8449048214 -10.8449437436 -10.8449437436 Force two-norm initial, final = 0.024882 6.58807e-11 Force max component initial, final = 0.0202631 3.53639e-11 Final line search alpha, max atom move = 0.5 1.76819e-11 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5932 | 3.5932 | 3.5932 | 0.0 | 82.36 Neigh | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.52 Comm | 0.18109 | 0.18109 | 0.18109 | 0.0 | 4.15 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.03 Other | | 0.5643 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1130133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130133 -10.840403 -10.840403 6.3473057 1.8667446 -2.2279802 19.403153 -10.840403 0 1130200 -10.840597 -10.840597 0.30112117 0.66360707 -0.032619342 0.27237579 -10.840597 0 1130300 -10.8406 -10.8406 0.10417503 9.0873975e-05 0.33022247 -0.017788242 -10.8406 0 1130400 -10.8406 -10.8406 -0.22205117 -0.39646556 -0.072397781 -0.19729016 -10.8406 0 1130500 -10.840601 -10.840601 -0.001315056 -0.01284697 0.058008013 -0.049106212 -10.840601 0 1130600 -10.840601 -10.840601 -0.0083211961 0.010267751 -0.022840965 -0.012390374 -10.840601 0 1130700 -10.840601 -10.840601 0.010821916 -0.0049221434 0.026684762 0.010703129 -10.840601 0 1130800 -10.840601 -10.840601 0.0023126202 0.0094223248 -0.0061823425 0.0036978784 -10.840601 0 1130900 -10.840601 -10.840601 -3.9183493e-05 -5.675251e-05 -4.2876505e-05 -1.7921463e-05 -10.840601 0 1130964 -10.840601 -10.840601 -2.4658042e-05 -2.2107803e-05 -3.7852517e-05 -1.4013806e-05 -10.840601 0 Loop time of 4.97345 on 1 procs for 831 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 = -10.8404031827 -10.8406012463 -10.8406012463 Force two-norm initial, final = 0.0528389 1.24342e-07 Force max component initial, final = 0.0509489 9.94189e-08 Final line search alpha, max atom move = 1 9.94189e-08 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0876 | 4.0876 | 4.0876 | 0.0 | 82.19 Neigh | 0.046235 | 0.046235 | 0.046235 | 0.0 | 0.93 Comm | 0.20941 | 0.20941 | 0.20941 | 0.0 | 4.21 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.03 Other | | 0.6283 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1130964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130964 -10.833922 -10.833922 9.360218 -0.078175351 -0.92910422 29.087934 -10.833922 0 1131000 -10.834309 -10.834309 1.3389794 4.2215908 0.17999215 -0.38464485 -10.834309 0 1131100 -10.834342 -10.834342 -0.079677599 0.067552205 -0.2162036 -0.090381405 -10.834342 0 1131200 -10.834342 -10.834342 -0.065581129 -0.10921291 -0.030088682 -0.057441796 -10.834342 0 1131300 -10.834343 -10.834343 0.081945638 0.045589325 0.092803729 0.10744386 -10.834343 0 1131400 -10.834343 -10.834343 0.0045912801 -0.0016697683 -0.0023931679 0.017836776 -10.834343 0 1131500 -10.834343 -10.834343 -0.0065547497 -0.013446903 -0.012600049 0.0063827025 -10.834343 0 1131600 -10.834343 -10.834343 -0.005230314 -0.0049447213 -0.0049188841 -0.0058273364 -10.834343 0 1131700 -10.834343 -10.834343 0.00023363997 0.00041030593 0.00050668445 -0.00021607046 -10.834343 0 1131800 -10.834343 -10.834343 -0.0001366953 -3.4673714e-05 -1.6808386e-05 -0.00035860379 -10.834343 0 1131870 -10.834343 -10.834343 -1.3430427e-05 7.1937689e-06 4.334361e-06 -5.181941e-05 -10.834343 0 Loop time of 5.46652 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 = -10.8339222575 -10.8343427163 -10.8343427163 Force two-norm initial, final = 0.0783584 1.43887e-07 Force max component initial, final = 0.0763964 1.36085e-07 Final line search alpha, max atom move = 1 1.36085e-07 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4383 | 4.4383 | 4.4383 | 0.0 | 81.19 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 2.04 Comm | 0.13511 | 0.13511 | 0.13511 | 0.0 | 2.47 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.03 Other | | 0.7794 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1131870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131870 -10.826373 -10.826373 11.220418 -1.8428242 0.016605763 35.487473 -10.826373 0 1131900 -10.826925 -10.826925 -0.32890977 0.91403949 -0.14194994 -1.7588189 -10.826925 0 1132000 -10.826969 -10.826969 -0.30185978 -0.74930028 0.0068339517 -0.163113 -10.826969 0 1132100 -10.826975 -10.826975 0.0085401448 0.25748982 -1.5667345 1.3348651 -10.826975 0 1132200 -10.826976 -10.826976 0.0064197092 0.011240805 0.007205453 0.00081286992 -10.826976 0 1132300 -10.826976 -10.826976 -0.025196686 -0.0380001 -0.035182055 -0.0024079029 -10.826976 0 1132400 -10.826976 -10.826976 -0.018925772 -0.012509845 -0.014425255 -0.029842215 -10.826976 0 1132500 -10.826976 -10.826976 -0.00042351703 0.00069379262 0.0013864296 -0.0033507733 -10.826976 0 1132591 -10.826976 -10.826976 5.8642182e-06 6.3020406e-06 1.8403403e-05 -7.1127893e-06 -10.826976 0 Loop time of 4.38414 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8263732033 -10.826976464 -10.826976464 Force two-norm initial, final = 0.0956279 2.43415e-07 Force max component initial, final = 0.0932355 5.43102e-08 Final line search alpha, max atom move = 0.5 2.71551e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7831 | 3.7831 | 3.7831 | 0.0 | 86.29 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 3.01 Comm | 0.15731 | 0.15731 | 0.15731 | 0.0 | 3.59 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.03 Other | | 0.31 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1132591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132591 -10.818592 -10.818592 12.060361 -2.9716517 0.65461722 38.498118 -10.818592 0 1132600 -10.819128 -10.819128 -4.6871699 -21.976972 0.82239687 7.0930655 -10.819128 0 1132700 -10.81928 -10.81928 0.53824363 0.37168922 0.2621198 0.98092187 -10.81928 0 1132800 -10.819282 -10.819282 -0.23673983 -0.21842066 -0.12022333 -0.3715755 -10.819282 0 1132900 -10.819282 -10.819282 0.087694683 0.077811404 0.0089438134 0.17632883 -10.819282 0 1133000 -10.819283 -10.819283 0.02625716 -0.0050402361 0.097303574 -0.013491858 -10.819283 0 1133100 -10.819283 -10.819283 -0.0018447076 0.04261729 -0.059726801 0.011575388 -10.819283 0 1133200 -10.819283 -10.819283 -0.0014954984 -0.0015634194 0.0061732735 -0.0090963494 -10.819283 0 1133300 -10.819283 -10.819283 0.000836057 0.0065913943 -0.0052851013 0.001201878 -10.819283 0 1133400 -10.819283 -10.819283 0.00090556813 0.00074364433 0.00072273873 0.0012503213 -10.819283 0 1133500 -10.819283 -10.819283 -6.1975706e-05 -4.3280871e-05 -3.2214972e-05 -0.00011043128 -10.819283 0 1133519 -10.819283 -10.819283 2.4469426e-05 8.0894912e-05 6.2523863e-05 -7.0010498e-05 -10.819283 0 Loop time of 5.60226 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 = -10.8185921451 -10.8192826309 -10.8192826309 Force two-norm initial, final = 0.103861 3.28566e-07 Force max component initial, final = 0.101188 2.12754e-07 Final line search alpha, max atom move = 1 2.12754e-07 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7703 | 4.7703 | 4.7703 | 0.0 | 85.15 Neigh | 0.10892 | 0.10892 | 0.10892 | 0.0 | 1.94 Comm | 0.18478 | 0.18478 | 0.18478 | 0.0 | 3.30 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.03 Other | | 0.5361 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1133519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133519 -10.811195 -10.811195 12.02458 -3.4094764 1.0536929 38.429523 -10.811195 0 1133600 -10.811864 -10.811864 0.88488252 2.3435326 -1.9576895 2.2688045 -10.811864 0 1133700 -10.811871 -10.811871 0.17087165 0.22900678 0.20439999 0.079208191 -10.811871 0 1133800 -10.811871 -10.811871 -0.046823696 -0.078201503 -0.053963637 -0.0083059484 -10.811871 0 1133900 -10.811872 -10.811872 0.0021947527 -0.004431228 -0.010766489 0.021781975 -10.811872 0 1134000 -10.811872 -10.811872 -0.0060212383 -0.025323056 0.019918336 -0.012658995 -10.811872 0 1134100 -10.811872 -10.811872 0.0019389969 0.015218421 -0.00034768951 -0.0090537409 -10.811872 0 1134200 -10.811872 -10.811872 8.1389933e-05 0.0001996445 -0.0002411639 0.0002856892 -10.811872 0 1134225 -10.811872 -10.811872 -1.343458e-07 3.8689569e-07 4.702115e-06 -5.4920481e-06 -10.811872 0 Loop time of 4.27785 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8111950909 -10.8118715772 -10.8118715772 Force two-norm initial, final = 0.103751 4.48742e-07 Force max component initial, final = 0.101055 1.12809e-07 Final line search alpha, max atom move = 0.5 5.64046e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5148 | 3.5148 | 3.5148 | 0.0 | 82.16 Neigh | 0.055559 | 0.055559 | 0.055559 | 0.0 | 1.30 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 3.66 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.03 Other | | 0.5494 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134225 -10.814485 -10.814485 -3.8631509 -0.7435976 1.7320465 -12.577902 -10.814485 0 1134300 -10.81457 -10.81457 0.045373541 -0.20721277 -0.66275835 1.0060917 -10.81457 0 1134400 -10.814571 -10.814571 -0.043650462 -0.046316218 0.0033450223 -0.087980191 -10.814571 0 1134500 -10.814571 -10.814571 0.025268379 0.067094814 0.016545887 -0.007835563 -10.814571 0 1134600 -10.814571 -10.814571 -0.013373327 -0.0067324913 0.00090358385 -0.034291072 -10.814571 0 1134700 -10.814571 -10.814571 -0.0026008491 -0.008680429 0.0053006887 -0.0044228071 -10.814571 0 1134800 -10.814571 -10.814571 3.7276259e-06 0.00015666258 -0.00011517181 -3.0307897e-05 -10.814571 0 1134806 -10.814571 -10.814571 0.0001019607 2.0422446e-05 0.00015656043 0.00012889923 -10.814571 0 Loop time of 3.48052 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 = -10.8144848098 -10.8145708435 -10.8145708435 Force two-norm initial, final = 0.0342199 5.92044e-07 Force max component initial, final = 0.0330916 4.11813e-07 Final line search alpha, max atom move = 1 4.11813e-07 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7484 | 2.7484 | 2.7484 | 0.0 | 78.96 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 1.27 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 3.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.62 Other | | 0.5431 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134806 -10.807347 -10.807347 10.913502 -3.8638934 1.6378267 34.966572 -10.807347 0 1134900 -10.807908 -10.807908 -0.17660543 0.070386844 0.052780185 -0.65298331 -10.807908 0 1135000 -10.807909 -10.807909 -0.0077507793 0.0012974246 0.016428837 -0.0409786 -10.807909 0 1135100 -10.80791 -10.80791 0.035027776 0.059721017 0.043614629 0.0017476817 -10.80791 0 1135200 -10.80791 -10.80791 0.002511452 0.0017480802 0.003075484 0.0027107917 -10.80791 0 1135300 -10.80791 -10.80791 8.1766607e-05 0.00010473049 7.4288272e-05 6.628106e-05 -10.80791 0 1135400 -10.80791 -10.80791 0.00011130084 0.00010961982 0.0001242078 0.00010007489 -10.80791 0 1135500 -10.80791 -10.80791 4.0940526e-06 1.6406232e-06 4.8937467e-06 5.7477878e-06 -10.80791 0 1135516 -10.80791 -10.80791 1.4358294e-07 -5.9844929e-08 7.073254e-07 -2.1673166e-07 -10.80791 0 Loop time of 4.28626 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.807347218 -10.8079095702 -10.8079095702 Force two-norm initial, final = 0.0946508 2.1164e-09 Force max component initial, final = 0.091978 1.86133e-09 Final line search alpha, max atom move = 1 1.86133e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4866 | 3.4866 | 3.4866 | 0.0 | 81.34 Neigh | 0.087396 | 0.087396 | 0.087396 | 0.0 | 2.04 Comm | 0.28347 | 0.28347 | 0.28347 | 0.0 | 6.61 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.51 Other | | 0.4067 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1135516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135516 -10.801623 -10.801623 9.7614234 -3.815252 1.6355068 31.464015 -10.801623 0 1135600 -10.802065 -10.802065 0.41424486 -1.3719925 -0.86869116 3.4834182 -10.802065 0 1135700 -10.802077 -10.802077 0.024817599 0.22240644 0.041214758 -0.1891684 -10.802077 0 1135800 -10.802078 -10.802078 -0.1917116 -0.25441817 -0.12857869 -0.19213795 -10.802078 0 1135900 -10.802079 -10.802079 -0.035217619 -0.023414135 -0.061577815 -0.020660908 -10.802079 0 1136000 -10.802079 -10.802079 -0.036144922 -0.027793323 -0.035049026 -0.045592416 -10.802079 0 1136100 -10.802079 -10.802079 -0.019158696 -0.020529999 -0.013903138 -0.023042951 -10.802079 0 1136200 -10.802079 -10.802079 -0.026510485 -0.031532282 -0.027707833 -0.02029134 -10.802079 0 1136300 -10.802079 -10.802079 0.0039958002 0.0024223181 0.0056558286 0.003909254 -10.802079 0 1136400 -10.802079 -10.802079 0.00016942156 -0.0012318825 0.00047837958 0.0012617676 -10.802079 0 1136500 -10.802079 -10.802079 -0.00094430607 -0.00045773731 -0.0011688192 -0.0012063617 -10.802079 0 1136573 -10.802079 -10.802079 -6.1095942e-07 -2.5454398e-06 7.9809105e-07 -8.5529496e-08 -10.802079 0 Loop time of 6.36823 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8016233872 -10.80207878 -10.80207878 Force two-norm initial, final = 0.0852724 3.88647e-07 Force max component initial, final = 0.0828032 8.66333e-08 Final line search alpha, max atom move = 0.5 4.33167e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4938 | 5.4938 | 5.4938 | 0.0 | 86.27 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 1.82 Comm | 0.16952 | 0.16952 | 0.16952 | 0.0 | 2.66 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.03 Other | | 0.5867 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1136573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136573 -10.79688 -10.79688 8.2811787 -3.4499016 1.451103 26.842335 -10.79688 0 1136600 -10.797184 -10.797184 -0.28418368 0.16192426 -0.46628677 -0.54818854 -10.797184 0 1136700 -10.797214 -10.797214 -0.017072515 -0.040976536 0.0024412606 -0.012682269 -10.797214 0 1136800 -10.797215 -10.797215 0.092377589 0.16690487 0.10136991 0.008857984 -10.797215 0 1136900 -10.797215 -10.797215 -0.0003182542 -0.0020146948 0.0024706054 -0.0014106732 -10.797215 0 1137000 -10.797215 -10.797215 -0.00092551587 -0.0017516706 -0.0014127064 0.00038782936 -10.797215 0 1137100 -10.797215 -10.797215 -1.5216032e-05 1.2923921e-05 -4.3736821e-05 -1.4835195e-05 -10.797215 0 1137120 -10.797215 -10.797215 -2.8449306e-05 -6.4344285e-05 -4.0101958e-05 1.9098327e-05 -10.797215 0 Loop time of 3.31729 on 1 procs for 547 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 = -10.7968802124 -10.7972147205 -10.7972147205 Force two-norm initial, final = 0.072817 2.67692e-07 Force max component initial, final = 0.0706712 1.69482e-07 Final line search alpha, max atom move = 1 1.69482e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8946 | 2.8946 | 2.8946 | 0.0 | 87.26 Neigh | 0.048532 | 0.048532 | 0.048532 | 0.0 | 1.46 Comm | 0.07342 | 0.07342 | 0.07342 | 0.0 | 2.21 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.03 Other | | 0.2995 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1137120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137120 -10.79311 -10.79311 6.3247127 -3.3127517 1.0012756 21.285614 -10.79311 0 1137200 -10.793319 -10.793319 -0.22031064 -0.33889998 0.50057747 -0.82260941 -10.793319 0 1137300 -10.793323 -10.793323 0.066197903 0.26364784 0.099602667 -0.1646568 -10.793323 0 1137400 -10.793325 -10.793325 0.17221998 0.097213401 0.0023279983 0.41711854 -10.793325 0 1137500 -10.793326 -10.793326 0.21792985 0.36899466 0.59451297 -0.30971809 -10.793326 0 1137600 -10.793327 -10.793327 0.0094855021 0.023441255 0.047540938 -0.042525686 -10.793327 0 1137700 -10.793327 -10.793327 -0.0030275359 -0.011675075 -0.0083679003 0.010960368 -10.793327 0 1137800 -10.793327 -10.793327 -0.0036744094 -0.0013225634 -0.0030869055 -0.0066137594 -10.793327 0 1137900 -10.793327 -10.793327 -0.00015798958 -0.00011269195 -5.7116374e-05 -0.00030416042 -10.793327 0 1137912 -10.793327 -10.793327 0.00028093901 0.00028384763 0.00011051371 0.00044845569 -10.793327 0 Loop time of 4.76571 on 1 procs for 792 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 = -10.7931100411 -10.7933266625 -10.7933266625 Force two-norm initial, final = 0.0579671 1.56192e-06 Force max component initial, final = 0.0560628 1.18115e-06 Final line search alpha, max atom move = 1 1.18115e-06 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9654 | 3.9654 | 3.9654 | 0.0 | 83.21 Neigh | 0.068732 | 0.068732 | 0.068732 | 0.0 | 1.44 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 3.85 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.46 Other | | 0.5258 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1137912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137912 -10.790247 -10.790247 4.526954 -2.7766194 0.63102223 15.726459 -10.790247 0 1138000 -10.790369 -10.790369 0.52358976 0.66382116 0.0038891523 0.90305897 -10.790369 0 1138100 -10.79037 -10.79037 -0.071720098 -0.094956377 -0.084481783 -0.035722135 -10.79037 0 1138200 -10.79037 -10.79037 0.00010804044 0.012535092 -0.020633725 0.008422754 -10.79037 0 1138300 -10.79037 -10.79037 -9.2743766e-05 0.0034570955 -0.0032246541 -0.00051067269 -10.79037 0 1138400 -10.79037 -10.79037 -0.00053561282 -0.00079500822 -0.00073534376 -7.6486469e-05 -10.79037 0 1138405 -10.79037 -10.79037 0.00019166191 -0.00011293413 0.00052364899 0.00016427087 -10.79037 0 Loop time of 2.99682 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 = -10.7902469152 -10.7903700546 -10.7903700546 Force two-norm initial, final = 0.0429955 1.48123e-06 Force max component initial, final = 0.0414335 1.3799e-06 Final line search alpha, max atom move = 1 1.3799e-06 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4744 | 2.4744 | 2.4744 | 0.0 | 82.57 Neigh | 0.050014 | 0.050014 | 0.050014 | 0.0 | 1.67 Comm | 0.14046 | 0.14046 | 0.14046 | 0.0 | 4.69 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.03 Other | | 0.3308 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138405 -10.788265 -10.788265 3.0239854 -1.8276366 0.38858938 10.511003 -10.788265 0 1138500 -10.788323 -10.788323 0.092920605 0.21700142 0.12340422 -0.061643827 -10.788323 0 1138600 -10.788323 -10.788323 -0.005913075 -0.0025823287 -0.040607484 0.025450588 -10.788323 0 1138700 -10.788323 -10.788323 0.00023255232 -0.00011875929 0.00049096153 0.00032545473 -10.788323 0 1138748 -10.788323 -10.788323 0.00029888806 0.00024008356 0.00061125807 4.5322543e-05 -10.788323 0 Loop time of 2.07659 on 1 procs for 343 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 = -10.7882649917 -10.788322995 -10.788322995 Force two-norm initial, final = 0.028758 1.84578e-06 Force max component initial, final = 0.027699 1.61103e-06 Final line search alpha, max atom move = 1 1.61103e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8067 | 1.8067 | 1.8067 | 0.0 | 87.00 Neigh | 0.023758 | 0.023758 | 0.023758 | 0.0 | 1.14 Comm | 0.053164 | 0.053164 | 0.053164 | 0.0 | 2.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.03 Other | | 0.1923 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1138748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138748 -10.787172 -10.787172 1.4992514 -1.0523243 0.14529235 5.4047861 -10.787172 0 1138800 -10.787188 -10.787188 -0.10734467 -0.072986179 0.20984785 -0.45889566 -10.787188 0 1138900 -10.787189 -10.787189 0.0079375303 0.0048999699 0.11445808 -0.095545457 -10.787189 0 1139000 -10.787189 -10.787189 0.046639012 0.12928115 0.022527679 -0.011891795 -10.787189 0 1139100 -10.787189 -10.787189 -0.012406276 -0.029224218 -0.0029610677 -0.0050335415 -10.787189 0 1139200 -10.787189 -10.787189 -0.0013099712 -0.0005723435 -0.0011947572 -0.0021628128 -10.787189 0 1139300 -10.787189 -10.787189 0.00053794254 0.00060296143 0.00088914011 0.00012172607 -10.787189 0 1139400 -10.787189 -10.787189 -2.3141231e-05 -0.00019944759 -0.00038358564 0.00051360953 -10.787189 0 1139452 -10.787189 -10.787189 3.375288e-06 8.2172851e-06 6.6448645e-06 -4.7362856e-06 -10.787189 0 Loop time of 4.2248 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7871715837 -10.7871889966 -10.7871889966 Force two-norm initial, final = 0.0148878 1.07402e-07 Force max component initial, final = 0.0142451 2.16598e-08 Final line search alpha, max atom move = 0.5 1.08299e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5469 | 3.5469 | 3.5469 | 0.0 | 83.95 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.53 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 4.35 Output | 0.010717 | 0.010717 | 0.010717 | 0.0 | 0.25 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.03 Other | | 0.4594 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1139452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139452 -10.786982 -10.786982 0.048534111 -0.34857103 -0.021859038 0.5160324 -10.786982 0 1139500 -10.786984 -10.786984 0.000472772 0.0038960484 -0.0032623499 0.00078461749 -10.786984 0 1139600 -10.786984 -10.786984 0.010268043 -0.02569129 0.04167169 0.014823729 -10.786984 0 1139700 -10.786984 -10.786984 0.00066542163 0.00058566703 0.00024752824 0.0011630696 -10.786984 0 1139800 -10.786984 -10.786984 -0.00010853215 -0.0032170414 0.0032687595 -0.00037731456 -10.786984 0 1139900 -10.786984 -10.786984 -0.00018875242 -0.00066105959 -0.00048990012 0.00058470245 -10.786984 0 1140000 -10.786984 -10.786984 -2.6359274e-08 2.8503896e-08 1.8292133e-08 -1.2587385e-07 -10.786984 0 1140100 -10.786984 -10.786984 1.4589849e-07 1.381221e-07 6.299191e-08 2.3658145e-07 -10.786984 0 1140156 -10.786984 -10.786984 6.1505954e-11 -6.5106612e-10 1.0148837e-09 -1.7929969e-10 -10.786984 0 Loop time of 4.18516 on 1 procs for 704 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 = -10.7869824037 -10.786983719 -10.786983719 Force two-norm initial, final = 0.00189196 3.33867e-12 Force max component initial, final = 0.00136019 2.6751e-12 Final line search alpha, max atom move = 1 2.6751e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6715 | 3.6715 | 3.6715 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 2.83 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.03 Other | | 0.3936 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140156 -10.787703 -10.787703 -1.3572104 0.23166634 -0.14322512 -4.1600723 -10.787703 0 1140200 -10.78771 -10.78771 0.14589282 0.079063794 0.30607752 0.052537133 -10.78771 0 1140300 -10.787711 -10.787711 -0.12373071 -0.0053780808 -0.14909356 -0.21672051 -10.787711 0 1140400 -10.787711 -10.787711 0.06672808 0.054610236 0.022766924 0.12280708 -10.787711 0 1140500 -10.787711 -10.787711 -0.05554819 -0.083572919 -0.0017347155 -0.081336936 -10.787711 0 1140600 -10.787711 -10.787711 -0.00035793794 -0.00045250654 -0.00074181087 0.00012050358 -10.787711 0 1140665 -10.787711 -10.787711 -6.5820213e-05 -5.6840554e-05 -0.00012774528 -1.2874801e-05 -10.787711 0 Loop time of 3.05264 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.787702658 -10.787711147 -10.787711147 Force two-norm initial, final = 0.0111919 6.29755e-07 Force max component initial, final = 0.0109654 3.36699e-07 Final line search alpha, max atom move = 0.5 1.6835e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6148 | 2.6148 | 2.6148 | 0.0 | 85.66 Neigh | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.70 Comm | 0.091351 | 0.091351 | 0.091351 | 0.0 | 2.99 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.03 Other | | 0.3238 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140665 -10.789313 -10.789313 -2.6235076 1.0007498 -0.28841666 -8.5828561 -10.789313 0 1140700 -10.789348 -10.789348 -0.16615291 -0.47436219 0.011953105 -0.036049637 -10.789348 0 1140800 -10.78935 -10.78935 -0.064494656 -0.04996761 -0.13230645 -0.011209905 -10.78935 0 1140900 -10.789351 -10.789351 -0.042547682 -0.0047517565 -0.097129721 -0.025761567 -10.789351 0 1141000 -10.789351 -10.789351 -0.017052846 0.013710304 -0.030316417 -0.034552425 -10.789351 0 1141100 -10.789351 -10.789351 -0.0042528806 -0.0040462696 -0.0061701008 -0.0025422715 -10.789351 0 1141200 -10.789351 -10.789351 0.0029075365 -0.0022282256 0.010102233 0.00084860215 -10.789351 0 1141300 -10.789351 -10.789351 0.00032746463 4.3903478e-05 0.00071400759 0.00022448284 -10.789351 0 1141375 -10.789351 -10.789351 -9.3978406e-08 -1.8717747e-06 6.1512189e-07 9.7471756e-07 -10.789351 0 Loop time of 4.26427 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7893134791 -10.7893506289 -10.7893506289 Force two-norm initial, final = 0.0232346 2.97941e-07 Force max component initial, final = 0.0226218 7.34403e-08 Final line search alpha, max atom move = 0.5 3.67201e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8046 | 3.8046 | 3.8046 | 0.0 | 89.22 Neigh | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.50 Comm | 0.18417 | 0.18417 | 0.18417 | 0.0 | 4.32 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.03 Other | | 0.2524 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141375 -10.791795 -10.791795 -3.8335259 1.8616181 -0.47223515 -12.889961 -10.791795 0 1141400 -10.791874 -10.791874 -1.2103933 -3.2776494 -0.94987455 0.59634416 -10.791874 0 1141500 -10.791878 -10.791878 0.13944312 0.31462369 -0.024040025 0.1277457 -10.791878 0 1141600 -10.791879 -10.791879 -0.12178834 -0.26472994 -0.080489696 -0.020145377 -10.791879 0 1141700 -10.79188 -10.79188 0.12686009 0.064497281 0.18407351 0.13200949 -10.79188 0 1141800 -10.791882 -10.791882 -0.025908795 0.044076278 -0.15322152 0.03141886 -10.791882 0 1141900 -10.791882 -10.791882 -0.0052242368 -0.0016979554 -0.015534013 0.0015592584 -10.791882 0 1142000 -10.791882 -10.791882 -0.0098637693 -0.0077872828 -0.014478183 -0.0073258421 -10.791882 0 1142100 -10.791882 -10.791882 0.00065234773 -0.00056028823 0.0024742596 4.3071777e-05 -10.791882 0 1142115 -10.791882 -10.791882 3.2916907e-05 -2.308693e-05 9.3557304e-06 0.00011248192 -10.791882 0 Loop time of 4.47014 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7917952829 -10.7918816629 -10.7918816629 Force two-norm initial, final = 0.0350365 7.07941e-07 Force max component initial, final = 0.0339696 2.9643e-07 Final line search alpha, max atom move = 0.5 1.48215e-07 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7336 | 3.7336 | 3.7336 | 0.0 | 83.52 Neigh | 0.044918 | 0.044918 | 0.044918 | 0.0 | 1.00 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 3.88 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.03 Other | | 0.5166 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1142115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142115 -10.795154 -10.795154 -5.0640617 2.7558815 -0.71905262 -17.229014 -10.795154 0 1142200 -10.795307 -10.795307 0.053471702 1.3994672 0.40892762 -1.6479797 -10.795307 0 1142300 -10.795311 -10.795311 -0.07329613 -0.23486653 0.012203725 0.0027744186 -10.795311 0 1142400 -10.795311 -10.795311 -0.0081883489 -0.0036752341 -0.0074048831 -0.013484929 -10.795311 0 1142500 -10.795311 -10.795311 -0.012993356 -0.011861948 -0.014820748 -0.012297371 -10.795311 0 1142600 -10.795311 -10.795311 0.00041039967 0.00058632059 0.00059758602 4.7292397e-05 -10.795311 0 1142629 -10.795311 -10.795311 0.00022224713 0.00025314452 0.00014481014 0.00026878674 -10.795311 0 Loop time of 3.15398 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 = -10.7951542898 -10.7953113012 -10.7953113012 Force two-norm initial, final = 0.0469404 1.12323e-06 Force max component initial, final = 0.0453956 7.08215e-07 Final line search alpha, max atom move = 1 7.08215e-07 Iterations, force evaluations = 514 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.662 | 2.662 | 2.662 | 0.0 | 84.40 Neigh | 0.069913 | 0.069913 | 0.069913 | 0.0 | 2.22 Comm | 0.079938 | 0.079938 | 0.079938 | 0.0 | 2.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.03 Other | | 0.3409 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142629 -10.799425 -10.799425 -6.5674224 3.0905534 -1.1572528 -21.635568 -10.799425 0 1142700 -10.799673 -10.799673 0.28492901 0.45822002 0.38340389 0.013163114 -10.799673 0 1142800 -10.799675 -10.799675 0.030989651 0.13141272 0.097534662 -0.13597843 -10.799675 0 1142900 -10.799676 -10.799676 0.022249807 0.22079208 0.00096782243 -0.15501048 -10.799676 0 1143000 -10.799676 -10.799676 -0.062277076 -0.024504941 -0.10534863 -0.056977661 -10.799676 0 1143100 -10.799676 -10.799676 -0.032705711 -0.0011959471 -0.019352272 -0.077568914 -10.799676 0 1143200 -10.799676 -10.799676 -0.0014466864 -0.0015040474 -0.0014431173 -0.0013928945 -10.799676 0 1143300 -10.799676 -10.799676 -0.00017327824 -0.00012493926 5.1135025e-06 -0.00040000896 -10.799676 0 1143400 -10.799676 -10.799676 0.0001463497 0.00020725638 7.3702415e-05 0.00015809031 -10.799676 0 1143500 -10.799676 -10.799676 -6.798287e-06 -2.920741e-05 1.4457417e-05 -5.644868e-06 -10.799676 0 1143553 -10.799676 -10.799676 5.8090897e-06 -8.6032107e-06 1.6597758e-05 9.4327217e-06 -10.799676 0 Loop time of 5.65062 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7994251547 -10.7996758939 -10.7996758939 Force two-norm initial, final = 0.0588213 5.77675e-08 Force max component initial, final = 0.0569911 4.37081e-08 Final line search alpha, max atom move = 1 4.37081e-08 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7651 | 4.7651 | 4.7651 | 0.0 | 84.33 Neigh | 0.052757 | 0.052757 | 0.052757 | 0.0 | 0.93 Comm | 0.090614 | 0.090614 | 0.090614 | 0.0 | 1.60 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.03 Other | | 0.7399 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1143553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143553 -10.804643 -10.804643 -7.9665541 3.2610172 -1.4482678 -25.712412 -10.804643 0 1143600 -10.804954 -10.804954 1.1256359 -0.33585984 2.1599515 1.552816 -10.804954 0 1143700 -10.804989 -10.804989 -0.020169602 -1.2145617 0.32706669 0.8269862 -10.804989 0 1143800 -10.804999 -10.804999 -0.20169324 -0.51428361 0.30131359 -0.39210971 -10.804999 0 1143900 -10.805 -10.805 0.19277794 0.31831661 0.23833816 0.021679043 -10.805 0 1144000 -10.805001 -10.805001 0.059027196 0.017085148 0.21187794 -0.051881499 -10.805001 0 1144100 -10.805001 -10.805001 -0.0043047659 -0.00068251883 -0.046397628 0.034165849 -10.805001 0 1144200 -10.805001 -10.805001 -0.014271502 0.0023854575 -0.0056772461 -0.039522718 -10.805001 0 1144300 -10.805001 -10.805001 -0.0028347362 -0.0014474739 -0.0037164414 -0.0033402934 -10.805001 0 1144400 -10.805001 -10.805001 -6.3169794e-05 -0.002447265 0.0016589872 0.00059876837 -10.805001 0 1144500 -10.805001 -10.805001 0.0014024947 0.005882586 -0.0023231985 0.00064809643 -10.805001 0 1144600 -10.805001 -10.805001 0.0029488195 0.0019467242 0.0031589052 0.003740829 -10.805001 0 1144656 -10.805001 -10.805001 -0.00092609617 -0.00068936861 -0.0017126412 -0.00037627868 -10.805001 0 Loop time of 6.6957 on 1 procs for 1103 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 = -10.8046426265 -10.8050009194 -10.8050009194 Force two-norm initial, final = 0.0697622 5.1938e-06 Force max component initial, final = 0.0677072 4.50827e-06 Final line search alpha, max atom move = 1 4.50827e-06 Iterations, force evaluations = 1103 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.493 | 5.493 | 5.493 | 0.0 | 82.04 Neigh | 0.051564 | 0.051564 | 0.051564 | 0.0 | 0.77 Comm | 0.34954 | 0.34954 | 0.34954 | 0.0 | 5.22 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.018405 | 0.018405 | 0.018405 | 0.0 | 0.27 Other | | 0.7828 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1144656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144656 -10.810759 -10.810759 -9.0419934 3.32124 -1.4637378 -28.983483 -10.810759 0 1144700 -10.811157 -10.811157 1.3861005 0.011147016 1.6364042 2.5107504 -10.811157 0 1144800 -10.811208 -10.811208 0.041792848 0.58044864 0.14041725 -0.59548735 -10.811208 0 1144900 -10.811219 -10.811219 0.09589807 0.0034820821 -0.1407866 0.42499873 -10.811219 0 1145000 -10.81122 -10.81122 0.12067971 0.099933283 0.064324832 0.19778102 -10.81122 0 1145100 -10.81122 -10.81122 0.051446604 0.075446218 0.069411526 0.0094820686 -10.81122 0 1145200 -10.81122 -10.81122 -0.041406928 -0.037088961 -0.02340225 -0.063729573 -10.81122 0 1145300 -10.81122 -10.81122 0.0072774239 -0.012964583 -0.012255764 0.047052619 -10.81122 0 1145400 -10.81122 -10.81122 0.00043612009 -0.0017723443 0.0028364115 0.00024429313 -10.81122 0 1145500 -10.81122 -10.81122 0.0043879811 0.003290508 0.0070643531 0.0028090821 -10.81122 0 1145600 -10.81122 -10.81122 3.4879258e-05 0.00014575351 0.00015046634 -0.00019158207 -10.81122 0 1145672 -10.81122 -10.81122 1.9962773e-05 5.0752158e-05 -3.4347104e-05 4.3483264e-05 -10.81122 0 Loop time of 6.26701 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.81075863 -10.8112202164 -10.8112202164 Force two-norm initial, final = 0.0785098 1.99685e-07 Force max component initial, final = 0.0762901 1.33517e-07 Final line search alpha, max atom move = 1 1.33517e-07 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1095 | 5.1095 | 5.1095 | 0.0 | 81.53 Neigh | 0.082567 | 0.082567 | 0.082567 | 0.0 | 1.32 Comm | 0.32705 | 0.32705 | 0.32705 | 0.0 | 5.22 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.03 Other | | 0.7455 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1145672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145672 -10.817589 -10.817589 -9.691101 3.2336365 -1.3084973 -30.998442 -10.817589 0 1145700 -10.818044 -10.818044 0.17670331 -1.939356 2.7841469 -0.314681 -10.818044 0 1145800 -10.818121 -10.818121 -0.035414447 -0.1019624 0.027867469 -0.032148409 -10.818121 0 1145900 -10.818127 -10.818127 -0.016754787 -0.0051737389 -0.0034964328 -0.041594188 -10.818127 0 1146000 -10.818127 -10.818127 -0.0014304617 -0.0011986427 1.2252225e-05 -0.0031049945 -10.818127 0 1146098 -10.818127 -10.818127 0.00011768294 0.00022794993 0.00025491423 -0.00012981535 -10.818127 0 Loop time of 2.73293 on 1 procs for 426 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 = -10.8175890212 -10.8181271144 -10.8181271144 Force two-norm initial, final = 0.0838769 1.19312e-06 Force max component initial, final = 0.0815576 6.70424e-07 Final line search alpha, max atom move = 1 6.70424e-07 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3388 | 2.3388 | 2.3388 | 0.0 | 85.58 Neigh | 0.11751 | 0.11751 | 0.11751 | 0.0 | 4.30 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 0.62 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.03 Other | | 0.2586 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1146098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146098 -10.824794 -10.824794 -9.7503017 3.1406146 -1.0032152 -31.388304 -10.824794 0 1146100 -10.82482 -10.82482 -3.1675449 -4.5381467 -4.4951471 -0.46934093 -10.82482 0 1146200 -10.825352 -10.825352 0.070879949 -0.27832327 0.38708496 0.10387816 -10.825352 0 1146300 -10.825355 -10.825355 0.014704735 -0.0028386553 -0.038837005 0.085789866 -10.825355 0 1146400 -10.825356 -10.825356 0.024160717 -0.062490906 0.12222001 0.012753047 -10.825356 0 1146500 -10.825356 -10.825356 -0.007587154 -0.01039669 -0.013079792 0.00071501953 -10.825356 0 1146600 -10.825356 -10.825356 -0.00086213793 -0.00019326368 8.4361029e-05 -0.0024775111 -10.825356 0 1146700 -10.825356 -10.825356 0.00075541896 0.00099890347 0.0012425337 2.481972e-05 -10.825356 0 1146779 -10.825356 -10.825356 -1.0891972e-05 -1.2172862e-05 -1.4014277e-05 -6.4887777e-06 -10.825356 0 Loop time of 4.29492 on 1 procs for 681 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 = -10.8247936441 -10.8253556585 -10.8253556585 Force two-norm initial, final = 0.0849014 5.31733e-08 Force max component initial, final = 0.0825453 3.68411e-08 Final line search alpha, max atom move = 1 3.68411e-08 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6922 | 3.6922 | 3.6922 | 0.0 | 85.97 Neigh | 0.16616 | 0.16616 | 0.16616 | 0.0 | 3.87 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 2.89 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.017679 | 0.017679 | 0.017679 | 0.0 | 0.41 Other | | 0.2943 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1146779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146779 -10.831843 -10.831843 -9.2336212 2.5504265 -0.57472409 -29.676566 -10.831843 0 1146800 -10.832267 -10.832267 -5.5899089 -5.7538438 -3.1774703 -7.8384126 -10.832267 0 1146900 -10.832351 -10.832351 -0.21764567 -0.70265831 -0.34447298 0.39419429 -10.832351 0 1147000 -10.832352 -10.832352 -0.21160231 -0.074518183 -0.38625284 -0.1740359 -10.832352 0 1147100 -10.832353 -10.832353 0.076066307 -0.032168552 0.062125634 0.19824184 -10.832353 0 1147200 -10.832354 -10.832354 0.012873848 0.010695046 0.017809315 0.010117183 -10.832354 0 1147300 -10.832354 -10.832354 -0.0018244502 -0.00191874 -0.00021898266 -0.003335628 -10.832354 0 1147400 -10.832354 -10.832354 8.5348644e-05 -8.4795497e-05 -0.00040381762 0.00074465905 -10.832354 0 1147485 -10.832354 -10.832354 -1.1926103e-09 8.7222406e-08 -1.5068431e-07 5.9884071e-08 -10.832354 0 Loop time of 4.4553 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8318434902 -10.832353942 -10.832353942 Force two-norm initial, final = 0.0801847 9.24957e-09 Force max component initial, final = 0.0780089 2.54975e-09 Final line search alpha, max atom move = 0.5 1.27487e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6062 | 3.6062 | 3.6062 | 0.0 | 80.94 Neigh | 0.22002 | 0.22002 | 0.22002 | 0.0 | 4.94 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 3.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.03 Other | | 0.4609 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 45 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 : 1147485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147485 -10.838014 -10.838014 -7.9884681 1.3219347 0.042271063 -25.32961 -10.838014 0 1147500 -10.838308 -10.838308 6.909137 4.3060635 4.7172816 11.704066 -10.838308 0 1147600 -10.838388 -10.838388 0.17906194 -0.27307266 1.061556 -0.25129757 -10.838388 0 1147700 -10.83839 -10.83839 0.0033802889 -0.017112912 0.0036295546 0.023624224 -10.83839 0 1147800 -10.838391 -10.838391 0.0068695359 -0.013170478 0.060192974 -0.026413888 -10.838391 0 1147900 -10.838391 -10.838391 -0.0061790403 0.0073638276 -0.016377175 -0.009523773 -10.838391 0 1148000 -10.838391 -10.838391 0.0017034341 -7.7110359e-05 0.0022061851 0.0029812275 -10.838391 0 1148100 -10.838391 -10.838391 -0.0031006907 -0.0026867304 -0.0031154918 -0.0034998499 -10.838391 0 1148169 -10.838391 -10.838391 0.00016647485 0.00085143658 -0.00081854143 0.0004665294 -10.838391 0 Loop time of 4.21984 on 1 procs for 684 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 = -10.8380139694 -10.838390585 -10.838390585 Force two-norm initial, final = 0.0683122 3.38474e-06 Force max component initial, final = 0.0665555 2.23618e-06 Final line search alpha, max atom move = 1 2.23618e-06 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.558 | 3.558 | 3.558 | 0.0 | 84.31 Neigh | 0.054885 | 0.054885 | 0.054885 | 0.0 | 1.30 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 4.66 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.03 Other | | 0.4088 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1148169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148169 -10.84248 -10.84248 -5.8947457 -0.41290864 0.86284411 -18.134173 -10.84248 0 1148200 -10.842657 -10.842657 0.79418567 1.2276113 1.1859708 -0.031025084 -10.842657 0 1148300 -10.842669 -10.842669 -0.59398317 -0.24084874 -0.3730248 -1.168076 -10.842669 0 1148400 -10.842674 -10.842674 0.042773086 -0.035977003 0.17451678 -0.010220516 -10.842674 0 1148500 -10.842675 -10.842675 0.060447344 -0.047679411 0.076478073 0.15254337 -10.842675 0 1148600 -10.842675 -10.842675 0.0005558993 0.0018156865 -0.010660808 0.01051282 -10.842675 0 1148700 -10.842675 -10.842675 0.00050987665 0.0010440624 0.00080650759 -0.00032093999 -10.842675 0 1148800 -10.842675 -10.842675 -0.00081647696 -0.0024942587 0.00059570261 -0.00055087475 -10.842675 0 1148875 -10.842675 -10.842675 -3.6703642e-07 -1.0551732e-06 7.4421493e-07 -7.9015099e-07 -10.842675 0 Loop time of 4.32131 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8424797305 -10.842674854 -10.842674854 Force two-norm initial, final = 0.0489381 2.22459e-07 Force max component initial, final = 0.047633 5.22413e-08 Final line search alpha, max atom move = 0.5 2.61207e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5738 | 3.5738 | 3.5738 | 0.0 | 82.70 Neigh | 0.028052 | 0.028052 | 0.028052 | 0.0 | 0.65 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 3.42 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.017672 | 0.017672 | 0.017672 | 0.0 | 0.41 Other | | 0.5536 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148875 -10.844532 -10.844532 -2.8335942 -2.2469865 2.0311848 -8.284981 -10.844532 0 1148900 -10.844572 -10.844572 -0.28297297 -0.4077985 0.17146117 -0.61258158 -10.844572 0 1149000 -10.844575 -10.844575 0.085558163 0.39095042 0.092125579 -0.22640151 -10.844575 0 1149100 -10.844576 -10.844576 0.014785068 -0.10213715 0.21709639 -0.070604038 -10.844576 0 1149200 -10.844577 -10.844577 0.0099998743 -0.10675753 0.1019787 0.034778451 -10.844577 0 1149300 -10.844577 -10.844577 -0.026096793 -0.059066962 -0.02875838 0.0095349617 -10.844577 0 1149400 -10.844577 -10.844577 -0.060068818 -0.047657246 -0.092018436 -0.040530774 -10.844577 0 1149500 -10.844577 -10.844577 -0.016651194 -0.015681241 -0.016021991 -0.018250348 -10.844577 0 1149600 -10.844577 -10.844577 0.000343933 0.00061025843 0.00030619614 0.00011534443 -10.844577 0 1149700 -10.844577 -10.844577 0.00024322705 -2.8645855e-05 0.0010563832 -0.00029805616 -10.844577 0 1149800 -10.844577 -10.844577 3.8504422e-07 2.2878735e-07 2.3901435e-07 6.8733097e-07 -10.844577 0 1149858 -10.844577 -10.844577 2.170524e-10 5.1342343e-10 -3.269599e-10 4.6469365e-10 -10.844577 0 Loop time of 5.98366 on 1 procs for 983 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 = -10.8445316765 -10.8445768972 -10.8445768972 Force two-norm initial, final = 0.0237746 2.20734e-12 Force max component initial, final = 0.021757 1.34817e-12 Final line search alpha, max atom move = 1 1.34817e-12 Iterations, force evaluations = 983 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.044 | 5.044 | 5.044 | 0.0 | 84.30 Neigh | 0.024895 | 0.024895 | 0.024895 | 0.0 | 0.42 Comm | 0.23101 | 0.23101 | 0.23101 | 0.0 | 3.86 Output | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.35 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.37 Other | | 0.6407 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149858 -10.843873 -10.843873 0.74608835 -3.9705169 3.3431461 2.8656359 -10.843873 0 1149900 -10.843883 -10.843883 0.17701242 -0.040168323 0.64915486 -0.077949286 -10.843883 0 1150000 -10.843883 -10.843883 0.06695155 0.1053212 -0.0041098601 0.099643313 -10.843883 0 1150100 -10.843883 -10.843883 -0.067497571 -0.028482886 -0.10972424 -0.064285581 -10.843883 0 1150200 -10.843883 -10.843883 -0.0013208979 -0.0027042636 0.00062943391 -0.001887864 -10.843883 0 1150300 -10.843883 -10.843883 -0.00014306419 -0.00031918465 -0.0023081126 0.0021981047 -10.843883 0 1150400 -10.843883 -10.843883 -3.9853352e-06 -2.075042e-08 -2.2631164e-05 1.0695909e-05 -10.843883 0 1150402 -10.843883 -10.843883 -3.3664977e-05 -4.7316664e-05 9.7511031e-06 -6.342937e-05 -10.843883 0 Loop time of 3.2807 on 1 procs for 544 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 = -10.8438729917 -10.84388344 -10.84388344 Force two-norm initial, final = 0.0157651 2.20005e-07 Force max component initial, final = 0.0104258 1.66549e-07 Final line search alpha, max atom move = 1 1.66549e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.858 | 2.858 | 2.858 | 0.0 | 87.11 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.03 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 3.69 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.03 Other | | 0.2994 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150402 -10.84081 -10.84081 4.0927296 -5.3210979 4.4603089 13.138978 -10.84081 0 1150500 -10.840905 -10.840905 -0.37231667 -0.28132426 -0.12575986 -0.70986589 -10.840905 0 1150600 -10.840906 -10.840906 0.11917032 0.10159565 0.15002336 0.10589196 -10.840906 0 1150700 -10.840906 -10.840906 -0.035204445 -0.074303376 -0.03270046 0.0013905021 -10.840906 0 1150800 -10.840906 -10.840906 0.002175846 0.010830319 -0.0039637116 -0.00033906948 -10.840906 0 1150900 -10.840906 -10.840906 0.001135852 0.0023105652 0.0011450869 -4.8096083e-05 -10.840906 0 1150994 -10.840906 -10.840906 7.1084393e-07 2.0751739e-07 7.4384411e-07 1.1811703e-06 -10.840906 0 Loop time of 3.58704 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 = -10.8408100946 -10.840905938 -10.840905938 Force two-norm initial, final = 0.0398202 4.5803e-09 Force max component initial, final = 0.0345013 3.10143e-09 Final line search alpha, max atom move = 1 3.10143e-09 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0325 | 3.0325 | 3.0325 | 0.0 | 84.54 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 0.66 Comm | 0.15574 | 0.15574 | 0.15574 | 0.0 | 4.34 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.03 Other | | 0.3737 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1150994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150994 -10.836103 -10.836103 6.5961088 -6.0951597 5.1180822 20.765404 -10.836103 0 1151000 -10.836256 -10.836256 -0.26011326 -1.9079078 2.3089243 -1.1813563 -10.836256 0 1151100 -10.836326 -10.836326 0.3052649 0.3473192 -0.50188186 1.0703573 -10.836326 0 1151200 -10.836328 -10.836328 0.047440403 0.13615682 0.097678501 -0.091514113 -10.836328 0 1151300 -10.836328 -10.836328 0.010659721 -0.01881143 0.031773245 0.019017347 -10.836328 0 1151400 -10.836328 -10.836328 0.0048933281 0.0058122186 -0.0098668491 0.018734615 -10.836328 0 1151500 -10.836328 -10.836328 -0.019921465 0.0057762305 -0.021007632 -0.044532993 -10.836328 0 1151600 -10.836328 -10.836328 0.0037409494 -0.0017463658 0.0049717282 0.0079974858 -10.836328 0 1151700 -10.836328 -10.836328 0.00012358977 0.00012795136 0.00012440462 0.00011841334 -10.836328 0 1151800 -10.836328 -10.836328 -0.00023721462 -0.00011882481 -0.00012278229 -0.00047003676 -10.836328 0 1151900 -10.836328 -10.836328 -2.1383868e-05 -2.4570197e-05 -2.0840323e-05 -1.8741084e-05 -10.836328 0 1152000 -10.836328 -10.836328 -8.3356996e-08 -1.5470622e-07 -1.3362183e-07 3.8257062e-08 -10.836328 0 1152009 -10.836328 -10.836328 1.5981592e-08 2.2609987e-08 2.2517347e-08 2.8174423e-09 -10.836328 0 Loop time of 6.17624 on 1 procs for 1015 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 = -10.8361032458 -10.836328213 -10.836328213 Force two-norm initial, final = 0.059696 1.13502e-10 Force max component initial, final = 0.0545356 5.94062e-11 Final line search alpha, max atom move = 1 5.94062e-11 Iterations, force evaluations = 1015 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1043 | 5.1043 | 5.1043 | 0.0 | 82.64 Neigh | 0.062706 | 0.062706 | 0.062706 | 0.0 | 1.02 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 3.17 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.03 Other | | 0.8114 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1152009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152009 -10.830615 -10.830615 7.999954 -6.3138455 5.2450288 25.068679 -10.830615 0 1152100 -10.830917 -10.830917 -0.74718855 -1.2880626 -0.77526181 -0.17824119 -10.830917 0 1152200 -10.830931 -10.830931 -0.8526642 -1.0470462 -1.1102287 -0.40071773 -10.830931 0 1152300 -10.830933 -10.830933 -0.10697361 -0.15771284 -0.094212552 -0.068995427 -10.830933 0 1152400 -10.830934 -10.830934 -0.1213555 -0.109586 -0.29800775 0.043527237 -10.830934 0 1152500 -10.830934 -10.830934 0.00020587856 -0.0029661766 0.0075606656 -0.0039768533 -10.830934 0 1152600 -10.830934 -10.830934 5.9483357e-05 5.2740468e-05 6.3116787e-05 6.2592818e-05 -10.830934 0 1152644 -10.830934 -10.830934 -9.6953635e-06 -3.3474903e-05 4.9395414e-05 -4.5006601e-05 -10.830934 0 Loop time of 3.87872 on 1 procs for 635 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 = -10.8306152747 -10.8309337434 -10.8309337434 Force two-norm initial, final = 0.0708513 1.97047e-07 Force max component initial, final = 0.0658536 1.29784e-07 Final line search alpha, max atom move = 1 1.29784e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3464 | 3.3464 | 3.3464 | 0.0 | 86.28 Neigh | 0.039182 | 0.039182 | 0.039182 | 0.0 | 1.01 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 3.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.03 Other | | 0.3421 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1152644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152644 -10.825069 -10.825069 8.2926757 -6.3553948 4.923868 26.309554 -10.825069 0 1152700 -10.825403 -10.825403 -0.056031068 0.34418949 -0.34219524 -0.17008745 -10.825403 0 1152800 -10.825413 -10.825413 0.070316071 0.29090003 0.47631782 -0.55626964 -10.825413 0 1152900 -10.825413 -10.825413 0.079419494 0.081565775 -0.010289436 0.16698214 -10.825413 0 1153000 -10.825413 -10.825413 0.013588946 -0.13564594 0.064365065 0.11204772 -10.825413 0 1153100 -10.825413 -10.825413 -0.0029315975 -0.0020659847 -0.0039103538 -0.0028184539 -10.825413 0 1153200 -10.825413 -10.825413 -5.4945499e-05 -7.3047617e-05 -6.9479104e-05 -2.2309776e-05 -10.825413 0 1153300 -10.825413 -10.825413 -2.6633545e-05 -2.2862621e-05 -2.8150548e-05 -2.8887466e-05 -10.825413 0 1153349 -10.825413 -10.825413 1.0584697e-08 3.3793331e-07 -1.1086971e-07 -1.9530951e-07 -10.825413 0 Loop time of 4.32854 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8250691586 -10.8254131478 -10.8254131478 Force two-norm initial, final = 0.0738891 1.301e-09 Force max component initial, final = 0.0691346 8.88435e-10 Final line search alpha, max atom move = 0.5 4.44218e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6789 | 3.6789 | 3.6789 | 0.0 | 84.99 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.28 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 3.71 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.03 Other | | 0.4755 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1153349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153349 -10.819972 -10.819972 7.7890512 -5.9747436 4.2624328 25.079464 -10.819972 0 1153400 -10.820269 -10.820269 -0.03396774 -0.057479208 0.12565597 -0.17007998 -10.820269 0 1153500 -10.820275 -10.820275 0.014380449 0.50102993 -0.29984906 -0.15803952 -10.820275 0 1153600 -10.820279 -10.820279 0.077274995 -0.14566104 0.1669201 0.21056593 -10.820279 0 1153700 -10.820279 -10.820279 0.030287882 0.029896086 0.074452847 -0.013485288 -10.820279 0 1153800 -10.820281 -10.820281 0.0012453552 -0.0007946116 -0.017175954 0.021706631 -10.820281 0 1153900 -10.820281 -10.820281 0.00053566176 -0.00031225665 0.0038805582 -0.0019613163 -10.820281 0 1154000 -10.820281 -10.820281 2.0039636e-05 1.1025823e-05 -0.00017674622 0.0002258393 -10.820281 0 1154005 -10.820281 -10.820281 0.0002917542 0.00045279154 0.00016173924 0.00026073182 -10.820281 0 Loop time of 4.00166 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 = -10.8199715236 -10.8202807246 -10.8202807246 Force two-norm initial, final = 0.0701748 1.92666e-06 Force max component initial, final = 0.0659243 1.19075e-06 Final line search alpha, max atom move = 1 1.19075e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4098 | 3.4098 | 3.4098 | 0.0 | 85.21 Neigh | 0.063773 | 0.063773 | 0.063773 | 0.0 | 1.59 Comm | 0.084888 | 0.084888 | 0.084888 | 0.0 | 2.12 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.03 Other | | 0.4417 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1154005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154005 -10.815617 -10.815617 6.8515404 -5.018762 3.5350225 22.038361 -10.815617 0 1154100 -10.815855 -10.815855 0.28450954 0.64951006 -0.24010614 0.44412469 -10.815855 0 1154200 -10.815856 -10.815856 0.031140049 0.060173968 0.022699987 0.010546191 -10.815856 0 1154300 -10.815856 -10.815856 0.037300418 0.00347129 0.047625388 0.060804575 -10.815856 0 1154400 -10.815856 -10.815856 0.0018913228 -0.0033678045 0.0029315145 0.0061102584 -10.815856 0 1154500 -10.815856 -10.815856 -0.00030230455 -0.00074303441 -0.0018753999 0.0017115206 -10.815856 0 1154600 -10.815856 -10.815856 -0.00018045861 -9.6084402e-05 -0.00026252776 -0.00018276365 -10.815856 0 1154700 -10.815856 -10.815856 -7.8348326e-05 0.00032051272 -0.0003033546 -0.0002522031 -10.815856 0 1154709 -10.815856 -10.815856 9.6929968e-06 4.3781029e-05 -2.2362973e-05 7.660935e-06 -10.815856 0 Loop time of 4.26086 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8156166027 -10.8158562567 -10.8158562567 Force two-norm initial, final = 0.061447 1.6738e-07 Force max component initial, final = 0.0579493 1.15166e-07 Final line search alpha, max atom move = 0.5 5.75828e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6498 | 3.6498 | 3.6498 | 0.0 | 85.66 Neigh | 0.047571 | 0.047571 | 0.047571 | 0.0 | 1.12 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 3.66 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.48 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.03 Other | | 0.3857 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1154709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154709 -10.812158 -10.812158 5.4720198 -4.0766671 2.7510305 17.741696 -10.812158 0 1154800 -10.812314 -10.812314 0.068605589 0.10002018 -0.069034932 0.17483152 -10.812314 0 1154900 -10.812316 -10.812316 -0.023687676 0.046354236 0.10912171 -0.22653898 -10.812316 0 1155000 -10.812317 -10.812317 0.079242477 0.030057008 0.08715195 0.12051847 -10.812317 0 1155100 -10.812317 -10.812317 -0.057337017 -0.064824667 -0.077094524 -0.030091859 -10.812317 0 1155200 -10.812317 -10.812317 0.022135208 -0.020827252 0.01934434 0.067888537 -10.812317 0 1155300 -10.812317 -10.812317 0.0036219563 0.0060754489 0.0071663859 -0.0023759658 -10.812317 0 1155400 -10.812317 -10.812317 -0.0031605169 -0.0026983782 -0.00087457461 -0.005908598 -10.812317 0 1155500 -10.812317 -10.812317 -0.00013410064 0.0027694548 -0.0015673337 -0.001604423 -10.812317 0 1155600 -10.812317 -10.812317 -7.9679853e-05 -0.00028126062 0.00015624324 -0.00011402218 -10.812317 0 1155700 -10.812317 -10.812317 -7.9532414e-06 -1.181574e-05 2.7522143e-06 -1.4796198e-05 -10.812317 0 1155732 -10.812317 -10.812317 -2.9816512e-06 1.1843621e-06 -1.5469823e-06 -8.5823334e-06 -10.812317 0 Loop time of 6.17722 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8121584524 -10.8123170208 -10.8123170208 Force two-norm initial, final = 0.0494748 2.41582e-08 Force max component initial, final = 0.0466652 2.25732e-08 Final line search alpha, max atom move = 1 2.25732e-08 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2649 | 5.2649 | 5.2649 | 0.0 | 85.23 Neigh | 0.04517 | 0.04517 | 0.04517 | 0.0 | 0.73 Comm | 0.35054 | 0.35054 | 0.35054 | 0.0 | 5.67 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.03 Other | | 0.5143 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1155732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155732 -10.809651 -10.809651 3.7974613 -3.2992398 1.9431232 12.748501 -10.809651 0 1155800 -10.809736 -10.809736 0.051415205 -0.13293521 0.18826382 0.098917007 -10.809736 0 1155900 -10.809737 -10.809737 0.0042513197 0.0008213523 -0.004628209 0.016560816 -10.809737 0 1156000 -10.809737 -10.809737 0.00056741097 0.0016281113 6.7781738e-05 6.3398366e-06 -10.809737 0 1156100 -10.809737 -10.809737 0.0002550944 0.00048241751 0.00028828199 -5.4163075e-06 -10.809737 0 1156200 -10.809737 -10.809737 -2.4270176e-05 -2.9390372e-05 -1.4383014e-05 -2.9037141e-05 -10.809737 0 1156300 -10.809737 -10.809737 5.8999798e-08 -3.3813989e-07 3.4801845e-07 1.6712084e-07 -10.809737 0 1156400 -10.809737 -10.809737 1.9942762e-09 -6.2070165e-09 1.4058751e-08 -1.8689059e-09 -10.809737 0 1156500 -10.809737 -10.809737 -7.9140309e-11 9.0997641e-11 -9.6776662e-11 -2.3164191e-10 -10.809737 0 1156503 -10.809737 -10.809737 -1.0859033e-10 -1.886055e-10 -6.5950466e-11 -7.1215033e-11 -10.809737 0 Loop time of 4.68955 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 = -10.8096513976 -10.8097370773 -10.8097370773 Force two-norm initial, final = 0.0358043 6.07143e-13 Force max component initial, final = 0.03354 4.96312e-13 Final line search alpha, max atom move = 1 4.96312e-13 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0585 | 4.0585 | 4.0585 | 0.0 | 86.54 Neigh | 0.0249 | 0.0249 | 0.0249 | 0.0 | 0.53 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 4.33 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.03 Other | | 0.4015 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1156503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156503 -10.808088 -10.808088 2.2243425 -2.2850036 1.1792953 7.7787357 -10.808088 0 1156600 -10.80812 -10.80812 0.36994686 0.11246106 0.17405674 0.82332279 -10.80812 0 1156700 -10.808121 -10.808121 0.032127866 -0.032627026 0.052321927 0.076688697 -10.808121 0 1156800 -10.808122 -10.808122 0.053461965 0.093668597 0.088226459 -0.02150916 -10.808122 0 1156900 -10.808122 -10.808122 -0.00019774867 -0.00036074722 -0.00066060511 0.00042810631 -10.808122 0 1157000 -10.808122 -10.808122 -0.0042470714 -0.0028928856 -0.0037969616 -0.006051367 -10.808122 0 1157100 -10.808122 -10.808122 0.0027252059 0.0060099116 0.0019237965 0.00024190957 -10.808122 0 1157200 -10.808122 -10.808122 -0.00032313225 0.00046593638 -0.00080374019 -0.00063159294 -10.808122 0 1157300 -10.808122 -10.808122 -6.4020184e-05 1.13423e-05 -0.00014970608 -5.3696773e-05 -10.808122 0 1157324 -10.808122 -10.808122 9.1888881e-07 -4.5685033e-07 -3.5283584e-06 6.7418751e-06 -10.808122 0 Loop time of 4.93171 on 1 procs for 821 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 = -10.8080877484 -10.8081218733 -10.8081218733 Force two-norm initial, final = 0.0220697 2.38238e-08 Force max component initial, final = 0.0204686 1.774e-08 Final line search alpha, max atom move = 1 1.774e-08 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3688 | 4.3688 | 4.3688 | 0.0 | 88.59 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.46 Comm | 0.090412 | 0.090412 | 0.090412 | 0.0 | 1.83 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.03 Other | | 0.4481 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1157324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157324 -10.807463 -10.807463 0.80990534 -1.0149133 0.4458564 2.9987729 -10.807463 0 1157400 -10.807469 -10.807469 -0.10739831 -0.12648247 -0.047946862 -0.1477656 -10.807469 0 1157500 -10.807469 -10.807469 -0.1002991 -0.10119736 -0.00021925948 -0.19948068 -10.807469 0 1157600 -10.80747 -10.80747 -0.028800725 -0.052421612 0.021025005 -0.055005567 -10.80747 0 1157700 -10.80747 -10.80747 -0.028639706 -0.056945786 0.00044415956 -0.029417492 -10.80747 0 1157800 -10.80747 -10.80747 -0.0060762301 -0.038126342 0.0053388538 0.014558798 -10.80747 0 1157900 -10.80747 -10.80747 0.0086277147 0.010195599 0.0028078667 0.012879678 -10.80747 0 1158000 -10.80747 -10.80747 -0.0025025241 0.0033350804 0.00012987334 -0.010972526 -10.80747 0 1158100 -10.80747 -10.80747 -0.002843264 -0.0049803606 -0.0016557154 -0.0018937161 -10.80747 0 1158200 -10.80747 -10.80747 0.0016309876 0.0028212198 -0.00057812062 0.0026498637 -10.80747 0 1158300 -10.80747 -10.80747 -0.0010841911 -0.00040400207 0.00053915643 -0.0033877275 -10.80747 0 1158400 -10.80747 -10.80747 6.2413281e-05 0.00024126659 0.00014335853 -0.00019738528 -10.80747 0 1158500 -10.80747 -10.80747 3.7128459e-06 -5.0424403e-05 3.1523589e-05 3.0039352e-05 -10.80747 0 1158600 -10.80747 -10.80747 -3.0611513e-06 -3.8215768e-06 -1.3979042e-06 -3.963973e-06 -10.80747 0 1158700 -10.80747 -10.80747 1.3929943e-09 6.5547593e-10 5.7350587e-09 -2.2115516e-09 -10.80747 0 1158732 -10.80747 -10.80747 -1.1260193e-11 -2.0842911e-12 -1.7272636e-10 1.4103008e-10 -10.80747 0 Loop time of 8.42847 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8074631449 -10.8074696798 -10.8074696798 Force two-norm initial, final = 0.00867165 8.78279e-12 Force max component initial, final = 0.00789166 2.27256e-12 Final line search alpha, max atom move = 0.5 1.13628e-12 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1955 | 7.1955 | 7.1955 | 0.0 | 85.37 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.01 Comm | 0.34741 | 0.34741 | 0.34741 | 0.0 | 4.12 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Modify | 0.043676 | 0.043676 | 0.043676 | 0.0 | 0.52 Other | | 0.8404 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1158732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158732 -10.807789 -10.807789 -0.68285519 0.079473458 -0.28629401 -1.841745 -10.807789 0 1158800 -10.807791 -10.807791 0.0075991138 0.019243386 0.0018897722 0.0016641835 -10.807791 0 1158900 -10.807791 -10.807791 0.0013037403 -0.004389179 0.0060677549 0.0022326449 -10.807791 0 1159000 -10.807791 -10.807791 -0.00065760408 -0.00020613526 -0.0010000782 -0.00076659882 -10.807791 0 1159087 -10.807791 -10.807791 -1.5911712e-07 -1.6862345e-07 -1.4288898e-07 -1.6583893e-07 -10.807791 0 Loop time of 2.14298 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8077892664 -10.807791479 -10.807791479 Force two-norm initial, final = 0.00502662 2.68359e-08 Force max component initial, final = 0.00484699 5.12591e-09 Final line search alpha, max atom move = 0.5 2.56295e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090054 | 0.090054 | 0.090054 | 0.0 | 4.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.03 Other | | 0.2384 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1159087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159087 -10.809066 -10.809066 -2.1052395 1.2314048 -1.0056503 -6.5414729 -10.809066 0 1159100 -10.809083 -10.809083 -0.59912384 -0.28463206 -0.77934513 -0.73339431 -10.809083 0 1159200 -10.809087 -10.809087 -0.010026814 -0.02556659 0.011218014 -0.015731865 -10.809087 0 1159300 -10.809087 -10.809087 -0.02285947 -0.028904754 -0.0062510061 -0.03342265 -10.809087 0 1159400 -10.809087 -10.809087 -0.015181268 -0.029330384 -0.0031244757 -0.013088945 -10.809087 0 1159500 -10.809087 -10.809087 0.0047427434 0.0029099563 0.0031318661 0.0081864079 -10.809087 0 1159600 -10.809087 -10.809087 0.0078348384 0.0056137704 0.0049433006 0.012947444 -10.809087 0 1159663 -10.809087 -10.809087 -0.00080706175 -0.00088515202 -0.00094887864 -0.00058715459 -10.809087 0 Loop time of 3.46632 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.809066191 -10.8090873895 -10.8090873895 Force two-norm initial, final = 0.0180524 4.01479e-06 Force max component initial, final = 0.0172149 2.49692e-06 Final line search alpha, max atom move = 1 2.49692e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8544 | 2.8544 | 2.8544 | 0.0 | 82.35 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.65 Comm | 0.21224 | 0.21224 | 0.21224 | 0.0 | 6.12 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.03 Other | | 0.3758 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1159663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159663 -10.811289 -10.811289 -3.3808443 2.4516775 -1.6958642 -10.898346 -10.811289 0 1159700 -10.811347 -10.811347 0.09205629 0.29318987 -0.072406219 0.055385219 -10.811347 0 1159800 -10.811349 -10.811349 0.10023067 0.25511649 0.02860935 0.016966178 -10.811349 0 1159900 -10.81135 -10.81135 -0.033652996 -0.04934514 -0.026379071 -0.025234778 -10.81135 0 1160000 -10.81135 -10.81135 -0.015850381 -0.057807186 -0.0206955 0.030951542 -10.81135 0 1160100 -10.81135 -10.81135 0.00015264721 0.00019702016 0.00037153748 -0.000110616 -10.81135 0 1160139 -10.81135 -10.81135 0.00013325495 0.0001022758 0.00010991717 0.0001875719 -10.81135 0 Loop time of 2.87451 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8112894462 -10.8113504497 -10.8113504497 Force two-norm initial, final = 0.0303204 7.563e-07 Force max component initial, final = 0.028678 4.93584e-07 Final line search alpha, max atom move = 1 4.93584e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4741 | 2.4741 | 2.4741 | 0.0 | 86.07 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 0.86 Comm | 0.070174 | 0.070174 | 0.070174 | 0.0 | 2.44 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.03 Other | | 0.3044 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1160139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160139 -10.814448 -10.814448 -4.6573848 3.4047647 -2.3903279 -14.986591 -10.814448 0 1160200 -10.814564 -10.814564 -0.045383121 -0.04025131 0.064537041 -0.16043509 -10.814564 0 1160300 -10.814567 -10.814567 -0.019003972 -0.04393941 -0.0037953335 -0.0092771734 -10.814567 0 1160400 -10.814567 -10.814567 -0.032220889 -0.012400172 -0.015591635 -0.06867086 -10.814567 0 1160500 -10.814567 -10.814567 0.0004935059 -0.0043356159 0.0051914231 0.00062471052 -10.814567 0 1160600 -10.814567 -10.814567 -3.7154814e-05 3.3612662e-05 -7.630624e-05 -6.8770863e-05 -10.814567 0 1160700 -10.814567 -10.814567 1.197577e-05 -2.8008456e-05 2.7251624e-05 3.6684142e-05 -10.814567 0 1160800 -10.814567 -10.814567 -2.6843118e-06 -1.1356408e-05 9.3565969e-06 -6.0531241e-06 -10.814567 0 1160845 -10.814567 -10.814567 -5.587475e-10 -1.0724236e-10 -3.8607344e-10 -1.1829267e-09 -10.814567 0 Loop time of 4.26888 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8144480486 -10.8145667437 -10.8145667437 Force two-norm initial, final = 0.0417604 5.35063e-10 Force max component initial, final = 0.0394296 1.3687e-10 Final line search alpha, max atom move = 0.5 6.84352e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5042 | 3.5042 | 3.5042 | 0.0 | 82.09 Neigh | 0.065492 | 0.065492 | 0.065492 | 0.0 | 1.53 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 2.99 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.03 Other | | 0.5699 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1160845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160845 -10.818489 -10.818489 -5.826422 4.2364312 -3.0381908 -18.677506 -10.818489 0 1160900 -10.818674 -10.818674 0.16882547 1.6275891 -0.34566893 -0.77544379 -10.818674 0 1161000 -10.818677 -10.818677 0.054708803 -0.097316956 0.12762621 0.13381716 -10.818677 0 1161100 -10.818677 -10.818677 0.010001215 0.024088073 -0.0047163656 0.010631936 -10.818677 0 1161200 -10.818677 -10.818677 -0.00067203152 -0.00076306906 -0.00079074055 -0.00046228495 -10.818677 0 1161300 -10.818677 -10.818677 -5.8369785e-05 -5.9472032e-05 -6.7918077e-05 -4.7719246e-05 -10.818677 0 1161322 -10.818677 -10.818677 5.4173354e-05 6.2607955e-05 5.8539137e-05 4.1372969e-05 -10.818677 0 Loop time of 2.88021 on 1 procs for 477 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 = -10.8184891795 -10.8186769752 -10.8186769752 Force two-norm initial, final = 0.0520762 2.64614e-07 Force max component initial, final = 0.0491298 1.64629e-07 Final line search alpha, max atom move = 1 1.64629e-07 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4039 | 2.4039 | 2.4039 | 0.0 | 83.46 Neigh | 0.04338 | 0.04338 | 0.04338 | 0.0 | 1.51 Comm | 0.098997 | 0.098997 | 0.098997 | 0.0 | 3.44 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.03 Other | | 0.3329 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1161322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161322 -10.823292 -10.823292 -6.7211947 5.128457 -3.5929105 -21.699131 -10.823292 0 1161400 -10.823546 -10.823546 -0.14074074 0.1716332 0.58930508 -1.1831605 -10.823546 0 1161500 -10.823548 -10.823548 0.031811111 -0.028968324 0.0036140446 0.12078761 -10.823548 0 1161600 -10.823548 -10.823548 0.019885713 0.014308015 0.0023600932 0.04298903 -10.823548 0 1161700 -10.823548 -10.823548 0.0068019066 -0.011838108 0.027435362 0.0048084655 -10.823548 0 1161800 -10.823548 -10.823548 0.00063333111 -0.0007292942 0.00097277715 0.0016565104 -10.823548 0 1161900 -10.823548 -10.823548 -0.00019495257 -0.00032254513 -0.00011643946 -0.00014587313 -10.823548 0 1162000 -10.823548 -10.823548 -3.7899062e-06 3.5605313e-05 -4.3240201e-05 -3.73483e-06 -10.823548 0 1162038 -10.823548 -10.823548 -1.1073037e-08 -1.0135786e-09 -5.780449e-08 2.5598957e-08 -10.823548 0 Loop time of 4.33735 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8232919945 -10.8235483246 -10.8235483246 Force two-norm initial, final = 0.060644 5.5829e-09 Force max component initial, final = 0.0570629 1.16704e-09 Final line search alpha, max atom move = 0.5 5.8352e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7084 | 3.7084 | 3.7084 | 0.0 | 85.50 Neigh | 0.091265 | 0.091265 | 0.091265 | 0.0 | 2.10 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 2.95 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.03 Other | | 0.4079 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1162038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162038 -10.82864 -10.82864 -7.3790841 5.600776 -4.1649061 -23.573122 -10.82864 0 1162100 -10.828941 -10.828941 -0.012665281 -0.58759928 -0.013996828 0.56360026 -10.828941 0 1162200 -10.828946 -10.828946 0.034425853 0.049185671 0.060616854 -0.0065249639 -10.828946 0 1162300 -10.828946 -10.828946 -0.03746387 -0.025736716 -0.048927758 -0.037727136 -10.828946 0 1162400 -10.828947 -10.828947 0.00030312512 6.0341177e-05 0.00034888869 0.00050014551 -10.828947 0 1162500 -10.828947 -10.828947 -0.001115098 0.0010437609 -0.0034406329 -0.00094842192 -10.828947 0 1162600 -10.828947 -10.828947 0.00021745272 0.0010451818 -0.00054396673 0.00015114306 -10.828947 0 1162700 -10.828947 -10.828947 0.00019862384 -0.00016634528 0.0010295451 -0.00026732831 -10.828947 0 1162800 -10.828947 -10.828947 2.5012196e-05 5.912519e-05 7.4480465e-05 -5.8569068e-05 -10.828947 0 1162866 -10.828947 -10.828947 4.9952844e-05 5.9096569e-05 2.4018612e-05 6.6743352e-05 -10.828947 0 Loop time of 5.01965 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8286401702 -10.8289465088 -10.8289465088 Force two-norm initial, final = 0.0660157 3.32236e-07 Force max component initial, final = 0.0619724 1.75475e-07 Final line search alpha, max atom move = 1 1.75475e-07 Iterations, force evaluations = 828 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.178 | 4.178 | 4.178 | 0.0 | 83.23 Neigh | 0.091524 | 0.091524 | 0.091524 | 0.0 | 1.82 Comm | 0.18122 | 0.18122 | 0.18122 | 0.0 | 3.61 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.03 Other | | 0.5671 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1162866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162866 -10.834157 -10.834157 -7.6066513 5.531947 -4.6207999 -23.731101 -10.834157 0 1162900 -10.834447 -10.834447 -0.051025043 0.35025115 0.14539823 -0.6487245 -10.834447 0 1163000 -10.83447 -10.83447 0.12071336 -0.0016925102 0.12399139 0.23984119 -10.83447 0 1163100 -10.834472 -10.834472 -0.0034751082 -0.023962113 -0.067385753 0.080922541 -10.834472 0 1163200 -10.834472 -10.834472 0.023219491 0.050474366 0.05712767 -0.037943563 -10.834472 0 1163300 -10.834472 -10.834472 0.00031983376 0.00074845461 0.00076639999 -0.0005553533 -10.834472 0 1163400 -10.834472 -10.834472 1.4897891e-05 -0.0002159055 -0.00021445905 0.00047505822 -10.834472 0 1163427 -10.834472 -10.834472 -0.00038802154 -0.00077215268 -0.00078672314 0.00039481122 -10.834472 0 Loop time of 3.4171 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8341573063 -10.8344720267 -10.8344720267 Force two-norm initial, final = 0.0666068 3.09543e-06 Force max component initial, final = 0.0623678 2.06715e-06 Final line search alpha, max atom move = 1 2.06715e-06 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7764 | 2.7764 | 2.7764 | 0.0 | 81.25 Neigh | 0.068858 | 0.068858 | 0.068858 | 0.0 | 2.02 Comm | 0.077893 | 0.077893 | 0.077893 | 0.0 | 2.28 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.60 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.03 Other | | 0.4722 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163427 -10.839264 -10.839264 -6.9392389 5.4863038 -4.7555197 -21.548501 -10.839264 0 1163500 -10.839521 -10.839521 -0.053557219 0.015455759 -0.0056007259 -0.17052669 -10.839521 0 1163600 -10.839523 -10.839523 0.094930007 0.05970183 0.12226759 0.1028206 -10.839523 0 1163700 -10.839523 -10.839523 0.11852393 0.19521682 0.072242276 0.088112695 -10.839523 0 1163800 -10.839525 -10.839525 -0.022703389 -0.0031516378 -0.0017361821 -0.063222346 -10.839525 0 1163900 -10.839525 -10.839525 -0.056243519 -0.035533251 -0.063559894 -0.069637412 -10.839525 0 1164000 -10.839525 -10.839525 0.027307226 0.032622186 0.010745124 0.038554366 -10.839525 0 1164100 -10.839525 -10.839525 -0.0031022129 -0.0013655511 0.0033329301 -0.011274018 -10.839525 0 1164200 -10.839525 -10.839525 0.0053344714 0.0029798053 0.0072336177 0.0057899911 -10.839525 0 1164300 -10.839525 -10.839525 -0.00029464986 -0.0024109306 0.001043643 0.00048333798 -10.839525 0 1164400 -10.839525 -10.839525 -0.0011452255 -0.0020865559 -0.001197712 -0.00015140866 -10.839525 0 1164500 -10.839525 -10.839525 -0.001314157 -0.00037645423 -0.0016666152 -0.0018994017 -10.839525 0 1164600 -10.839525 -10.839525 -0.00013776982 6.5534322e-06 -0.00064142988 0.000221567 -10.839525 0 1164679 -10.839525 -10.839525 -0.00029793768 -0.00015199873 -0.00030860993 -0.00043320439 -10.839525 0 Loop time of 7.48733 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8392635492 -10.8395253714 -10.8395253714 Force two-norm initial, final = 0.061049 1.45984e-06 Force max component initial, final = 0.0566139 1.13823e-06 Final line search alpha, max atom move = 1 1.13823e-06 Iterations, force evaluations = 1252 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1981 | 6.1981 | 6.1981 | 0.0 | 82.78 Neigh | 0.066622 | 0.066622 | 0.066622 | 0.0 | 0.89 Comm | 0.40371 | 0.40371 | 0.40371 | 0.0 | 5.39 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Modify | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 0.03 Other | | 0.816 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164679 -10.843201 -10.843201 -5.2554314 5.2338182 -4.5189882 -16.481124 -10.843201 0 1164700 -10.843335 -10.843335 0.72088413 1.0335777 -0.79251774 1.9215924 -10.843335 0 1164800 -10.843353 -10.843353 -0.067780888 -0.023008226 0.057167554 -0.23750199 -10.843353 0 1164900 -10.843354 -10.843354 0.1482618 0.35207454 0.15880771 -0.066096842 -10.843354 0 1165000 -10.843354 -10.843354 0.097812212 0.13794253 0.084359416 0.07113469 -10.843354 0 1165100 -10.843355 -10.843355 0.030634604 0.034692711 0.026846247 0.030364853 -10.843355 0 1165200 -10.843355 -10.843355 -0.0088236797 0.0070820489 -0.002720068 -0.03083302 -10.843355 0 1165300 -10.843355 -10.843355 -0.0072602067 -0.0076710962 -0.010544318 -0.0035652057 -10.843355 0 1165400 -10.843355 -10.843355 0.00010246117 0.00048102033 -0.0013025593 0.0011289225 -10.843355 0 1165493 -10.843355 -10.843355 -0.00021921691 5.7848561e-05 -0.00026902908 -0.00044647021 -10.843355 0 Loop time of 4.88262 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 = -10.8432006172 -10.8433546805 -10.8433546805 Force two-norm initial, final = 0.0479314 1.41893e-06 Force max component initial, final = 0.0432885 1.17276e-06 Final line search alpha, max atom move = 1 1.17276e-06 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1687 | 4.1687 | 4.1687 | 0.0 | 85.38 Neigh | 0.048178 | 0.048178 | 0.048178 | 0.0 | 0.99 Comm | 0.15162 | 0.15162 | 0.15162 | 0.0 | 3.11 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.03 Other | | 0.5123 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1165493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165493 -10.845146 -10.845146 -2.5306286 4.4635073 -3.8558415 -8.1995515 -10.845146 0 1165500 -10.845175 -10.845175 -0.30861972 -0.96536726 -0.23248829 0.27199638 -10.845175 0 1165600 -10.845186 -10.845186 0.06078472 0.12906306 0.22755499 -0.17426389 -10.845186 0 1165700 -10.845187 -10.845187 0.18605164 0.041746566 0.24679759 0.26961076 -10.845187 0 1165800 -10.845188 -10.845188 0.10192236 0.17081885 0.11017546 0.024772783 -10.845188 0 1165900 -10.845188 -10.845188 -0.0042428482 -0.00085240872 0.0023610703 -0.014237206 -10.845188 0 1166000 -10.845188 -10.845188 0.0012880654 -0.0045763443 0.0023227035 0.0061178371 -10.845188 0 1166100 -10.845188 -10.845188 3.4788711e-05 0.00013667991 0.000121991 -0.00015430477 -10.845188 0 1166137 -10.845188 -10.845188 1.2569532e-05 4.6242394e-05 -4.9791527e-05 4.1257729e-05 -10.845188 0 Loop time of 3.83792 on 1 procs for 644 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 = -10.8451463855 -10.8451881152 -10.8451881152 Force two-norm initial, final = 0.0269933 2.26698e-07 Force max component initial, final = 0.0215322 1.30755e-07 Final line search alpha, max atom move = 1 1.30755e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3013 | 3.3013 | 3.3013 | 0.0 | 86.02 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 0.48 Comm | 0.08426 | 0.08426 | 0.08426 | 0.0 | 2.20 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.56 Other | | 0.412 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1166137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166137 -10.844478 -10.844478 1.0332318 3.1551833 -2.7954415 2.7399537 -10.844478 0 1166200 -10.844488 -10.844488 0.03668866 0.047332412 0.091783938 -0.029050371 -10.844488 0 1166300 -10.844489 -10.844489 0.011165474 0.017077097 0.021403493 -0.0049841672 -10.844489 0 1166400 -10.844489 -10.844489 0.00079065253 0.0018229279 0.0010117636 -0.00046273399 -10.844489 0 1166500 -10.844489 -10.844489 -0.00017795311 -0.00038433938 3.1963015e-05 -0.00018148295 -10.844489 0 1166552 -10.844489 -10.844489 9.004399e-06 -0.00011370858 8.2612379e-05 5.8109399e-05 -10.844489 0 Loop time of 2.47592 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 = -10.8444780227 -10.8444886563 -10.8444886563 Force two-norm initial, final = 0.0134579 4.26144e-07 Force max component initial, final = 0.0082848 2.98565e-07 Final line search alpha, max atom move = 1 2.98565e-07 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2231 | 2.2231 | 2.2231 | 0.0 | 89.79 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.04 Comm | 0.035014 | 0.035014 | 0.035014 | 0.0 | 1.41 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.2157 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166552 -10.841089 -10.841089 4.8126327 1.4240078 -1.5243402 14.538231 -10.841089 0 1166600 -10.8412 -10.8412 -0.66212727 0.74260711 -1.1313519 -1.597637 -10.8412 0 1166700 -10.841204 -10.841204 0.044507879 0.082060069 0.071057443 -0.019593876 -10.841204 0 1166800 -10.841204 -10.841204 0.067465277 0.033795361 0.049739071 0.1188614 -10.841204 0 1166900 -10.841204 -10.841204 -0.016258689 -0.092367916 -0.059335246 0.10292709 -10.841204 0 1167000 -10.841204 -10.841204 0.0080787507 -0.022688473 0.0016230053 0.045301719 -10.841204 0 1167100 -10.841204 -10.841204 -0.00048564793 -0.00067844575 -0.00048100502 -0.00029749302 -10.841204 0 1167200 -10.841204 -10.841204 1.4793072e-05 9.2363241e-05 5.307584e-05 -0.00010105986 -10.841204 0 1167233 -10.841204 -10.841204 -6.3392712e-06 -7.0553952e-06 -5.8998514e-06 -6.0625671e-06 -10.841204 0 Loop time of 4.08313 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 = -10.8410888777 -10.841203743 -10.841203743 Force two-norm initial, final = 0.0395729 3.23137e-08 Force max component initial, final = 0.0381755 1.85303e-08 Final line search alpha, max atom move = 1 1.85303e-08 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4253 | 3.4253 | 3.4253 | 0.0 | 83.89 Neigh | 0.0032351 | 0.0032351 | 0.0032351 | 0.0 | 0.08 Comm | 0.28159 | 0.28159 | 0.28159 | 0.0 | 6.90 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.03 Other | | 0.3715 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1167233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167233 -10.835484 -10.835484 8.0014512 -0.51870085 -0.35041962 24.873474 -10.835484 0 1167300 -10.835794 -10.835794 -1.2344388 -1.3650393 -0.9294346 -1.4088425 -10.835794 0 1167400 -10.835796 -10.835796 0.026895484 0.041437245 0.079946197 -0.04069699 -10.835796 0 1167500 -10.835796 -10.835796 -0.00094051431 0.0015454278 0.0028386608 -0.0072056315 -10.835796 0 1167600 -10.835796 -10.835796 0.0012994408 0.0010548329 0.0011936395 0.0016498499 -10.835796 0 1167700 -10.835796 -10.835796 -4.3424343e-05 -4.3588941e-05 -4.4874202e-05 -4.1809886e-05 -10.835796 0 1167800 -10.835796 -10.835796 -5.2287834e-06 7.6176821e-07 9.6265356e-07 -1.7410772e-05 -10.835796 0 1167875 -10.835796 -10.835796 1.845316e-07 -1.5759625e-07 -1.2300491e-07 8.3419594e-07 -10.835796 0 Loop time of 3.86601 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 = -10.835483985 -10.8357960778 -10.8357960778 Force two-norm initial, final = 0.0669916 2.68176e-09 Force max component initial, final = 0.0653257 2.19068e-09 Final line search alpha, max atom move = 1 2.19068e-09 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8727 | 2.8727 | 2.8727 | 0.0 | 74.31 Neigh | 0.047131 | 0.047131 | 0.047131 | 0.0 | 1.22 Comm | 0.18627 | 0.18627 | 0.18627 | 0.0 | 4.82 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.53 Modify | 0.037942 | 0.037942 | 0.037942 | 0.0 | 0.98 Other | | 0.7013 | | | 18.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1167875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167875 -10.828526 -10.828526 10.138318 -2.2845531 0.51251665 32.18699 -10.828526 0 1167900 -10.828974 -10.828974 -4.8253341 -2.6784763 -6.8664035 -4.9311226 -10.828974 0 1168000 -10.829016 -10.829016 0.41506053 -0.95512216 1.1367219 1.0635818 -10.829016 0 1168100 -10.829024 -10.829024 0.10342059 -0.0096826754 -0.14124942 0.46119387 -10.829024 0 1168200 -10.829027 -10.829027 0.076470926 0.20885844 -0.1660024 0.18655674 -10.829027 0 1168300 -10.829029 -10.829029 0.0071599368 0.038386409 0.0094500018 -0.0263566 -10.829029 0 1168400 -10.829029 -10.829029 0.0039432046 -0.0008240875 0.0079367249 0.0047169763 -10.829029 0 1168482 -10.829029 -10.829029 1.3512114e-05 -5.5894273e-06 9.4921501e-06 3.6633619e-05 -10.829029 0 Loop time of 3.66014 on 1 procs for 607 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 = -10.8285262281 -10.8290289851 -10.8290289851 Force two-norm initial, final = 0.086841 1.26942e-07 Force max component initial, final = 0.0845577 9.62302e-08 Final line search alpha, max atom move = 1 9.62302e-08 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8922 | 2.8922 | 2.8922 | 0.0 | 79.02 Neigh | 0.068709 | 0.068709 | 0.068709 | 0.0 | 1.88 Comm | 0.25431 | 0.25431 | 0.25431 | 0.0 | 6.95 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.4435 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168482 -10.821094 -10.821094 11.307842 -3.3483561 1.1361034 36.13578 -10.821094 0 1168500 -10.82163 -10.82163 -0.83092359 -2.9193486 -1.8059801 2.2325579 -10.82163 0 1168600 -10.821708 -10.821708 -0.12198128 -0.43767075 -0.049673104 0.12140001 -10.821708 0 1168700 -10.821709 -10.821709 -0.0015816022 -0.023256408 0.0011613253 0.017350276 -10.821709 0 1168800 -10.821709 -10.821709 -0.018972361 0.026584623 -0.065018553 -0.018483153 -10.821709 0 1168881 -10.821709 -10.821709 0.00052929947 0.00064024322 0.00018239342 0.00076526177 -10.821709 0 Loop time of 2.44227 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8210936141 -10.8217087832 -10.8217087832 Force two-norm initial, final = 0.0976464 3.15589e-06 Force max component initial, final = 0.0949674 2.011e-06 Final line search alpha, max atom move = 1 2.011e-06 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9586 | 1.9586 | 1.9586 | 0.0 | 80.20 Neigh | 0.090215 | 0.090215 | 0.090215 | 0.0 | 3.69 Comm | 0.072362 | 0.072362 | 0.072362 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.041499 | 0.041499 | 0.041499 | 0.0 | 1.70 Other | | 0.2794 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168881 -10.81387 -10.81387 11.543149 -3.7208077 1.5002573 36.849996 -10.81387 0 1168900 -10.814422 -10.814422 0.91524002 0.043671206 1.8380938 0.86395509 -10.814422 0 1169000 -10.814498 -10.814498 0.010168628 -0.019973984 0.030960489 0.019519379 -10.814498 0 1169100 -10.814498 -10.814498 0.0026861925 0.0058275374 0.015209396 -0.012978356 -10.814498 0 1169200 -10.814498 -10.814498 0.0012412135 -0.00099221248 0.0054654047 -0.0007495517 -10.814498 0 1169300 -10.814498 -10.814498 -0.0039502228 0.00028714779 -0.0055239653 -0.006613851 -10.814498 0 1169400 -10.814498 -10.814498 0.0013522588 0.00070447626 0.0019658467 0.0013864534 -10.814498 0 1169500 -10.814498 -10.814498 -0.001069948 -0.0013983261 -0.0021881981 0.00037668037 -10.814498 0 1169567 -10.814498 -10.814498 -0.00086154189 -0.0013075601 4.8224393e-05 -0.0013252899 -10.814498 0 Loop time of 4.17446 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8138698205 -10.8144977874 -10.8144977874 Force two-norm initial, final = 0.0996476 4.91779e-06 Force max component initial, final = 0.0968871 3.48428e-06 Final line search alpha, max atom move = 1 3.48428e-06 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5617 | 3.5617 | 3.5617 | 0.0 | 85.32 Neigh | 0.075304 | 0.075304 | 0.075304 | 0.0 | 1.80 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 3.93 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.03 Other | | 0.3717 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1169567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169567 -10.81737 -10.81737 -4.2037658 -0.77333033 1.8465316 -13.684499 -10.81737 0 1169600 -10.817464 -10.817464 0.73800727 0.39322073 0.92229151 0.89850958 -10.817464 0 1169700 -10.817472 -10.817472 0.38793122 0.59757895 0.099133503 0.46708122 -10.817472 0 1169800 -10.817473 -10.817473 0.07784312 0.13292629 -0.030370811 0.13097388 -10.817473 0 1169900 -10.817473 -10.817473 0.055677226 0.020672781 0.11645745 0.029901446 -10.817473 0 1170000 -10.817473 -10.817473 0.0065927055 0.018995568 -0.0019438019 0.0027263502 -10.817473 0 1170100 -10.817473 -10.817473 2.2704909e-05 1.5624383e-05 5.5762874e-05 -3.2725296e-06 -10.817473 0 1170200 -10.817473 -10.817473 4.7266098e-06 1.3510064e-05 5.9091752e-06 -5.2394093e-06 -10.817473 0 1170278 -10.817473 -10.817473 1.8168314e-09 3.0541682e-07 -7.2438756e-08 -2.2752757e-07 -10.817473 0 Loop time of 4.27082 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8173701403 -10.8174729794 -10.8174729794 Force two-norm initial, final = 0.0372171 1.72768e-09 Force max component initial, final = 0.0359966 8.0324e-10 Final line search alpha, max atom move = 0.5 4.0162e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7544 | 3.7544 | 3.7544 | 0.0 | 87.91 Neigh | 0.045147 | 0.045147 | 0.045147 | 0.0 | 1.06 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 2.99 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.03 Other | | 0.3418 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170278 -10.810393 -10.810393 10.594438 -4.1819322 2.1310166 33.834231 -10.810393 0 1170300 -10.810863 -10.810863 1.363299 -3.3022981 0.79948789 6.5927072 -10.810863 0 1170400 -10.810908 -10.810908 -0.56944323 -1.0413277 0.32088436 -0.9878863 -10.810908 0 1170500 -10.810921 -10.810921 0.32537012 0.16000474 0.86580335 -0.049697718 -10.810921 0 1170600 -10.810923 -10.810923 0.15552526 0.4360648 0.077533008 -0.047022027 -10.810923 0 1170700 -10.810924 -10.810924 0.051440811 0.038088461 0.064780757 0.051453216 -10.810924 0 1170800 -10.810924 -10.810924 -0.076550453 -0.082812693 -0.041597535 -0.10524113 -10.810924 0 1170900 -10.810924 -10.810924 0.010930051 0.020534498 0.00054991164 0.011705743 -10.810924 0 1171000 -10.810924 -10.810924 0.0020354719 0.01165013 -0.011797995 0.0062542813 -10.810924 0 1171100 -10.810924 -10.810924 -4.2813137e-05 1.9329836e-05 -0.00010194099 -4.5828255e-05 -10.810924 0 1171200 -10.810924 -10.810924 1.0480096e-06 4.833012e-07 1.4268263e-06 1.2339013e-06 -10.810924 0 1171238 -10.810924 -10.810924 -4.5772812e-08 3.3214817e-08 -1.4367244e-07 -2.6860812e-08 -10.810924 0 Loop time of 5.75595 on 1 procs for 960 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 = -10.8103926551 -10.8109240472 -10.8109240472 Force two-norm initial, final = 0.0918029 5.14946e-10 Force max component initial, final = 0.0889826 3.77995e-10 Final line search alpha, max atom move = 0.5 1.88997e-10 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0304 | 5.0304 | 5.0304 | 0.0 | 87.40 Neigh | 0.026774 | 0.026774 | 0.026774 | 0.0 | 0.47 Comm | 0.18541 | 0.18541 | 0.18541 | 0.0 | 3.22 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.03 Other | | 0.5111 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1171238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171238 -10.804685 -10.804685 9.6069589 -4.0881276 2.0686043 30.8404 -10.804685 0 1171300 -10.805111 -10.805111 0.0013066025 -0.068900542 -0.055158468 0.12797882 -10.805111 0 1171400 -10.805125 -10.805125 0.33320919 0.46247734 0.2816097 0.25554054 -10.805125 0 1171500 -10.805126 -10.805126 0.041373665 0.036932856 0.069057734 0.018130404 -10.805126 0 1171600 -10.805126 -10.805126 0.0016760052 -0.01971812 -0.0015918166 0.026337952 -10.805126 0 1171700 -10.805126 -10.805126 0.00071014401 0.0024580964 0.0030354221 -0.0033630865 -10.805126 0 1171800 -10.805126 -10.805126 0.00067742901 0.0017153643 0.00070641233 -0.0003894896 -10.805126 0 1171883 -10.805126 -10.805126 -0.00023808586 -0.000469666 -0.00011605228 -0.00012853931 -10.805126 0 Loop time of 3.91297 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 = -10.8046852965 -10.8051257369 -10.8051257369 Force two-norm initial, final = 0.0837688 1.37941e-06 Force max component initial, final = 0.0811451 1.23638e-06 Final line search alpha, max atom move = 1 1.23638e-06 Iterations, force evaluations = 645 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3594 | 3.3594 | 3.3594 | 0.0 | 85.85 Neigh | 0.034408 | 0.034408 | 0.034408 | 0.0 | 0.88 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 3.11 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.03 Other | | 0.396 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1171883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171883 -10.799926 -10.799926 8.2501074 -3.6517293 1.8434975 26.558554 -10.799926 0 1171900 -10.800196 -10.800196 0.38904554 1.006091 0.58489295 -0.42384732 -10.800196 0 1172000 -10.800253 -10.800253 -0.061069247 0.12493232 -0.070752505 -0.23738756 -10.800253 0 1172100 -10.800254 -10.800254 0.0072411827 -0.068556955 0.11943963 -0.029159129 -10.800254 0 1172200 -10.800254 -10.800254 0.003343918 -0.0077936278 0.050937889 -0.033112507 -10.800254 0 1172300 -10.800254 -10.800254 0.0055869238 0.016859791 0.0033634206 -0.0034624399 -10.800254 0 1172400 -10.800254 -10.800254 0.0011082592 0.00067112866 0.0014886208 0.0011650281 -10.800254 0 1172500 -10.800254 -10.800254 0.00023514169 0.00024143677 7.9743255e-05 0.00038424506 -10.800254 0 1172600 -10.800254 -10.800254 1.3520208e-05 0.00022324904 -0.00026545543 8.276702e-05 -10.800254 0 1172614 -10.800254 -10.800254 3.9788772e-07 -2.2848472e-05 -7.9853778e-06 3.2027513e-05 -10.800254 0 Loop time of 4.4081 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7999255431 -10.8002543444 -10.8002543444 Force two-norm initial, final = 0.0721906 5.84819e-07 Force max component initial, final = 0.0699086 1.3393e-07 Final line search alpha, max atom move = 0.5 6.69652e-08 Iterations, force evaluations = 731 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6815 | 3.6815 | 3.6815 | 0.0 | 83.52 Neigh | 0.085285 | 0.085285 | 0.085285 | 0.0 | 1.93 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 3.29 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.50 Other | | 0.4741 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172614 -10.796131 -10.796131 6.3927024 -3.407097 1.3894544 21.19575 -10.796131 0 1172700 -10.796344 -10.796344 0.089708906 -0.16054583 0.17151017 0.25816237 -10.796344 0 1172800 -10.796346 -10.796346 0.023633628 -0.012947218 0.096683972 -0.012835871 -10.796346 0 1172900 -10.796346 -10.796346 0.030374162 0.096303961 0.043423522 -0.048604998 -10.796346 0 1173000 -10.796347 -10.796347 -0.033444307 -0.065944203 -0.017283952 -0.017104768 -10.796347 0 1173100 -10.796347 -10.796347 -0.0012952556 -0.00095118963 -0.00036363895 -0.0025709382 -10.796347 0 1173200 -10.796347 -10.796347 8.1042879e-06 0.00079121465 -0.00059517053 -0.00017173126 -10.796347 0 1173247 -10.796347 -10.796347 1.6228143e-05 0.00013568561 -2.3116841e-05 -6.388434e-05 -10.796347 0 Loop time of 3.82399 on 1 procs for 633 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 = -10.7961310142 -10.7963465111 -10.7963465111 Force two-norm initial, final = 0.0578205 4.99841e-07 Force max component initial, final = 0.0558134 3.5742e-07 Final line search alpha, max atom move = 1 3.5742e-07 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2764 | 3.2764 | 3.2764 | 0.0 | 85.68 Neigh | 0.046159 | 0.046159 | 0.046159 | 0.0 | 1.21 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 3.16 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.03 Other | | 0.3791 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14629 Ave neighs/atom = 126.112 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 : 1173247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173247 -10.793248 -10.793248 4.5851169 -2.8766419 0.94886095 15.683132 -10.793248 0 1173300 -10.793369 -10.793369 0.16209309 -0.0011925708 0.81019748 -0.32272564 -10.793369 0 1173400 -10.793371 -10.793371 0.17687914 0.30142521 0.12503125 0.10418095 -10.793371 0 1173500 -10.793371 -10.793371 0.095179698 0.12416482 0.12491158 0.036462699 -10.793371 0 1173600 -10.793371 -10.793371 -7.6917776e-05 -0.0028515833 0.00088289043 0.0017379395 -10.793371 0 1173700 -10.793371 -10.793371 -1.9344832e-05 8.1103395e-06 0.00011374975 -0.00017989459 -10.793371 0 1173758 -10.793371 -10.793371 -0.00016806175 -0.00030252362 -0.00034565741 0.00014399579 -10.793371 0 Loop time of 3.08909 on 1 procs for 511 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 = -10.7932482931 -10.7933712222 -10.7933712222 Force two-norm initial, final = 0.0429672 1.2718e-06 Force max component initial, final = 0.0413099 9.1065e-07 Final line search alpha, max atom move = 1 9.1065e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6376 | 2.6376 | 2.6376 | 0.0 | 85.38 Neigh | 0.0055699 | 0.0055699 | 0.0055699 | 0.0 | 0.18 Comm | 0.091799 | 0.091799 | 0.091799 | 0.0 | 2.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.03 Other | | 0.3529 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1173758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173758 -10.791256 -10.791256 2.9825675 -2.0743514 0.56591773 10.456136 -10.791256 0 1173800 -10.791311 -10.791311 -0.036833939 -0.016968587 -0.035422265 -0.058110966 -10.791311 0 1173900 -10.791313 -10.791313 0.073404918 0.11253141 0.018682186 0.089001154 -10.791313 0 1174000 -10.791313 -10.791313 0.0019080507 0.025587141 -0.049633745 0.029770756 -10.791313 0 1174100 -10.791313 -10.791313 3.5137907e-05 -0.0072018652 0.015692277 -0.0083849984 -10.791313 0 1174200 -10.791313 -10.791313 0.0073873718 0.0086483259 0.0030107512 0.010503038 -10.791313 0 1174300 -10.791313 -10.791313 -0.0046487965 -0.0072855409 -0.0036719492 -0.0029888994 -10.791313 0 1174400 -10.791313 -10.791313 0.00055992833 0.0010118851 0.00046868705 0.00019921289 -10.791313 0 1174500 -10.791313 -10.791313 3.5133471e-05 2.5052147e-05 -1.9562128e-05 9.9910394e-05 -10.791313 0 1174600 -10.791313 -10.791313 -1.0672094e-05 -8.2401178e-06 -1.4675246e-05 -9.1009173e-06 -10.791313 0 1174655 -10.791313 -10.791313 2.0371098e-06 2.4795502e-05 -1.5749513e-05 -2.9346597e-06 -10.791313 0 Loop time of 5.3662 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7912556929 -10.7913132725 -10.7913132725 Force two-norm initial, final = 0.0287486 7.82637e-08 Force max component initial, final = 0.027548 6.53386e-08 Final line search alpha, max atom move = 1 6.53386e-08 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6901 | 4.6901 | 4.6901 | 0.0 | 87.40 Neigh | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.44 Comm | 0.17064 | 0.17064 | 0.17064 | 0.0 | 3.18 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.03 Other | | 0.4797 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1174655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174655 -10.790164 -10.790164 1.4599725 -1.2164717 0.2311827 5.3652064 -10.790164 0 1174700 -10.790181 -10.790181 0.16009582 0.045933541 -0.095759292 0.53011322 -10.790181 0 1174800 -10.790181 -10.790181 -0.0013547269 -0.011819427 0.0047749347 0.0029803118 -10.790181 0 1174900 -10.790182 -10.790182 -0.011026159 -0.011118354 -0.0073141991 -0.014645923 -10.790182 0 1175000 -10.790182 -10.790182 -0.00045720811 0.0025411224 -0.0042040389 0.00029129216 -10.790182 0 1175100 -10.790182 -10.790182 -0.00025430534 -0.0010658424 0.00015017548 0.00015275093 -10.790182 0 1175183 -10.790182 -10.790182 -4.7912335e-06 -3.174478e-05 2.6786057e-05 -9.4149777e-06 -10.790182 0 Loop time of 3.15738 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 = -10.790164362 -10.7901815158 -10.7901815158 Force two-norm initial, final = 0.0148762 1.1906e-07 Force max component initial, final = 0.0141375 8.36561e-08 Final line search alpha, max atom move = 1 8.36561e-08 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7605 | 2.7605 | 2.7605 | 0.0 | 87.43 Neigh | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.07 Comm | 0.096086 | 0.096086 | 0.096086 | 0.0 | 3.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.03 Other | | 0.2974 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1175183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175183 -10.789989 -10.789989 0.039020619 -0.364514 -0.0095994713 0.49117533 -10.789989 0 1175200 -10.78999 -10.78999 -0.32744752 -0.3572114 -0.24015551 -0.38497565 -10.78999 0 1175300 -10.78999 -10.78999 0.0024184702 -0.032991549 -0.037554175 0.077801134 -10.78999 0 1175400 -10.78999 -10.78999 -0.00047007515 -0.0014909892 -0.0011847081 0.0012654719 -10.78999 0 1175500 -10.78999 -10.78999 -0.00011403651 -0.00014839659 -0.00014914471 -4.4568224e-05 -10.78999 0 1175515 -10.78999 -10.78999 -5.1885153e-05 -0.00010302528 -8.8607874e-05 3.5977694e-05 -10.78999 0 Loop time of 1.97847 on 1 procs for 332 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 = -10.7899888906 -10.7899901793 -10.7899901793 Force two-norm initial, final = 0.00186011 4.58193e-07 Force max component initial, final = 0.00129436 2.71499e-07 Final line search alpha, max atom move = 1 2.71499e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068707 | 0.068707 | 0.068707 | 0.0 | 3.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.2313 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175515 -10.790734 -10.790734 -1.3500898 0.36992683 -0.21899539 -4.2012007 -10.790734 0 1175600 -10.790742 -10.790742 -0.012224481 -0.050001637 0.032279873 -0.018951678 -10.790742 0 1175700 -10.790742 -10.790742 -0.020252297 -0.026933627 -0.0091444878 -0.024678777 -10.790742 0 1175800 -10.790742 -10.790742 -0.0094646191 -0.0029334271 -0.018302296 -0.0071581342 -10.790742 0 1175900 -10.790742 -10.790742 0.0007619659 0.011281141 -0.0050157971 -0.0039794459 -10.790742 0 1176000 -10.790742 -10.790742 8.6549708e-05 0.00078197815 -0.0003657982 -0.00015653082 -10.790742 0 1176100 -10.790742 -10.790742 0.0010129022 0.00041640257 0.0017041435 0.00091816063 -10.790742 0 1176200 -10.790742 -10.790742 2.3691702e-05 -2.8514963e-06 4.1824593e-05 3.2102009e-05 -10.790742 0 1176221 -10.790742 -10.790742 5.2828087e-09 -1.7891659e-08 1.0358842e-08 2.3381243e-08 -10.790742 0 Loop time of 4.21184 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7907336061 -10.7907423006 -10.7907423006 Force two-norm initial, final = 0.0113357 1.70843e-08 Force max component initial, final = 0.0110712 4.90367e-09 Final line search alpha, max atom move = 0.5 2.45183e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7582 | 3.7582 | 3.7582 | 0.0 | 89.23 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.03 Comm | 0.065685 | 0.065685 | 0.065685 | 0.0 | 1.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.03 Other | | 0.3853 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176221 -10.79238 -10.79238 -2.6204365 1.264758 -0.45865728 -8.6674103 -10.79238 0 1176300 -10.792417 -10.792417 -0.10561561 0.01943495 -0.11970651 -0.21657528 -10.792417 0 1176400 -10.792418 -10.792418 -0.092936056 0.083353552 -0.19574402 -0.1664177 -10.792418 0 1176500 -10.792418 -10.792418 -0.0090873375 0.010309053 -0.021730576 -0.01584049 -10.792418 0 1176600 -10.792418 -10.792418 -0.016429297 -0.0023312906 -0.032091629 -0.014864971 -10.792418 0 1176700 -10.792418 -10.792418 0.0087690649 0.019149531 0.01135509 -0.0041974266 -10.792418 0 1176800 -10.792418 -10.792418 -0.0035683769 -0.015596561 0.0063034112 -0.0014119805 -10.792418 0 1176900 -10.792418 -10.792418 -0.00018734811 -0.00094566592 0.00089453535 -0.00051091376 -10.792418 0 1176982 -10.792418 -10.792418 4.7583696e-05 0.00010529521 -5.3638794e-06 4.2819753e-05 -10.792418 0 Loop time of 4.5542 on 1 procs for 761 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7923797245 -10.7924176096 -10.7924176096 Force two-norm initial, final = 0.0235626 3.52335e-07 Force max component initial, final = 0.0228393 2.7742e-07 Final line search alpha, max atom move = 0.5 1.3871e-07 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9119 | 3.9119 | 3.9119 | 0.0 | 85.90 Neigh | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.05 Comm | 0.20195 | 0.20195 | 0.20195 | 0.0 | 4.43 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.03 Other | | 0.4365 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176982 -10.794909 -10.794909 -3.9734811 2.011499 -0.78817816 -13.143764 -10.794909 0 1177000 -10.794986 -10.794986 -1.123949 -0.17769245 -2.8317409 -0.36241366 -10.794986 0 1177100 -10.794998 -10.794998 0.010361476 0.0090819376 0.067751712 -0.045749222 -10.794998 0 1177200 -10.794998 -10.794998 0.016885042 0.067576528 0.05168857 -0.068609971 -10.794998 0 1177300 -10.794998 -10.794998 0.011730976 0.012107835 0.0082275915 0.014857502 -10.794998 0 1177400 -10.794998 -10.794998 0.00090075498 0.0032903977 0.0030417936 -0.0036299263 -10.794998 0 1177500 -10.794998 -10.794998 0.0004866159 0.00031103767 0.00031554718 0.00083326285 -10.794998 0 1177567 -10.794998 -10.794998 -2.0867966e-05 0.00058817879 0.00039649507 -0.0010472778 -10.794998 0 Loop time of 3.55613 on 1 procs for 585 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 = -10.7949091526 -10.7949982903 -10.7949982903 Force two-norm initial, final = 0.0357916 3.34218e-06 Force max component initial, final = 0.0346303 2.75931e-06 Final line search alpha, max atom move = 1 2.75931e-06 Iterations, force evaluations = 585 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9176 | 2.9176 | 2.9176 | 0.0 | 82.05 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.73 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 2.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.037917 | 0.037917 | 0.037917 | 0.0 | 1.07 Other | | 0.4715 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1177567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177567 -10.798326 -10.798326 -5.3030424 2.7982663 -1.1489093 -17.558484 -10.798326 0 1177600 -10.798475 -10.798475 0.023223709 0.091040573 0.25967238 -0.28104183 -10.798475 0 1177700 -10.79848 -10.79848 -0.27073816 -0.37964638 -0.11210175 -0.32046636 -10.79848 0 1177800 -10.798481 -10.798481 -0.15227919 -0.29076959 -0.15288573 -0.013182262 -10.798481 0 1177900 -10.798483 -10.798483 -0.15805357 -0.26924379 -0.22156646 0.01664955 -10.798483 0 1178000 -10.798488 -10.798488 -0.016691111 0.0027333984 0.060279906 -0.11308664 -10.798488 0 1178100 -10.798488 -10.798488 -0.00096286033 -0.00049124489 0.00041870866 -0.0028160448 -10.798488 0 1178200 -10.798488 -10.798488 -0.0018669991 -0.0019842376 -0.0022306438 -0.001386116 -10.798488 0 1178258 -10.798488 -10.798488 0.00026548568 0.0002526883 0.00013750243 0.00040626632 -10.798488 0 Loop time of 4.20593 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7983263262 -10.7984876319 -10.7984876319 Force two-norm initial, final = 0.0478694 1.32392e-06 Force max component initial, final = 0.0462526 1.0702e-06 Final line search alpha, max atom move = 1 1.0702e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4825 | 3.4825 | 3.4825 | 0.0 | 82.80 Neigh | 0.047292 | 0.047292 | 0.047292 | 0.0 | 1.12 Comm | 0.17984 | 0.17984 | 0.17984 | 0.0 | 4.28 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.03 Other | | 0.4948 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178258 -10.802657 -10.802657 -6.7050853 3.2219083 -1.5488287 -21.788336 -10.802657 0 1178300 -10.802894 -10.802894 -1.2061188 -1.9235285 -0.52124357 -1.1735844 -10.802894 0 1178400 -10.802909 -10.802909 -0.084583826 -0.047658751 -0.12272373 -0.083368992 -10.802909 0 1178500 -10.802909 -10.802909 0.020121589 0.052714459 0.0026826128 0.004967694 -10.802909 0 1178600 -10.80291 -10.80291 0.014634763 -0.032481624 0.041513998 0.034871916 -10.80291 0 1178700 -10.80291 -10.80291 -0.0019030514 -0.0015078659 -0.0031657403 -0.001035548 -10.80291 0 1178800 -10.80291 -10.80291 4.4236845e-05 -5.4819554e-05 -7.7401409e-05 0.0002649315 -10.80291 0 1178855 -10.80291 -10.80291 -0.00021401006 0.00025500338 -0.00011202445 -0.00078500911 -10.80291 0 Loop time of 3.65795 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 = -10.8026568638 -10.8029095155 -10.8029095155 Force two-norm initial, final = 0.0593238 2.20732e-06 Force max component initial, final = 0.0573794 2.06734e-06 Final line search alpha, max atom move = 1 2.06734e-06 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0703 | 3.0703 | 3.0703 | 0.0 | 83.94 Neigh | 0.088418 | 0.088418 | 0.088418 | 0.0 | 2.42 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 3.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.03 Other | | 0.3823 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1178855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178855 -10.807911 -10.807911 -7.9732244 3.5018892 -1.813901 -25.607661 -10.807911 0 1178900 -10.808225 -10.808225 -0.57692536 -1.4494369 -0.73618151 0.45484235 -10.808225 0 1179000 -10.808264 -10.808264 -0.13158654 -0.1657247 -0.26197283 0.032937912 -10.808264 0 1179100 -10.808264 -10.808264 -0.010683684 -0.037049262 -0.016439092 0.021437303 -10.808264 0 1179200 -10.808265 -10.808265 0.010581076 0.0062343646 -0.014242573 0.039751436 -10.808265 0 1179266 -10.808265 -10.808265 -7.2218766e-05 -3.6868702e-05 9.2078501e-05 -0.0002718661 -10.808265 0 Loop time of 2.57081 on 1 procs for 411 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 = -10.8079107809 -10.8082645367 -10.8082645367 Force two-norm initial, final = 0.0696156 1.36794e-06 Force max component initial, final = 0.0674148 7.1573e-07 Final line search alpha, max atom move = 1 7.1573e-07 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 80.95 Neigh | 0.032546 | 0.032546 | 0.032546 | 0.0 | 1.27 Comm | 0.19101 | 0.19101 | 0.19101 | 0.0 | 7.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.03 Other | | 0.2652 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1179266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179266 -10.814005 -10.814005 -8.9418478 3.582637 -1.8742768 -28.533904 -10.814005 0 1179300 -10.814419 -10.814419 1.167582 1.7112837 -0.25819885 2.0496612 -10.814419 0 1179400 -10.81445 -10.81445 0.019923491 0.27668033 0.032055767 -0.24896562 -10.81445 0 1179500 -10.81445 -10.81445 -0.13318348 -0.24170608 0.008806453 -0.16665082 -10.81445 0 1179600 -10.81445 -10.81445 0.027003522 0.011713749 0.019101178 0.05019564 -10.81445 0 1179700 -10.814451 -10.814451 0.0092897453 -0.0094839091 0.022803904 0.014549241 -10.814451 0 1179800 -10.814451 -10.814451 -0.0018766405 -0.0043654836 0.00077847485 -0.0020429129 -10.814451 0 1179900 -10.814451 -10.814451 0.0027828633 -0.00057094209 0.005810805 0.003108727 -10.814451 0 1180000 -10.814451 -10.814451 0.00023879895 0.00035762592 0.00082528764 -0.00046651671 -10.814451 0 1180100 -10.814451 -10.814451 5.021017e-05 -3.8312377e-05 3.5647525e-05 0.00015329536 -10.814451 0 1180200 -10.814451 -10.814451 3.3057005e-06 4.1906949e-06 2.3621514e-06 3.3642552e-06 -10.814451 0 1180300 -10.814451 -10.814451 2.2327294e-07 2.1771916e-07 3.0264784e-07 1.494518e-07 -10.814451 0 1180400 -10.814451 -10.814451 3.3665573e-07 4.4998101e-07 3.1626571e-07 2.4372047e-07 -10.814451 0 1180407 -10.814451 -10.814451 4.4915956e-10 1.2781615e-09 -2.8745807e-10 3.5677522e-10 -10.814451 0 Loop time of 6.95094 on 1 procs for 1141 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8140045725 -10.8144505135 -10.8144505135 Force two-norm initial, final = 0.0774509 7.09947e-11 Force max component initial, final = 0.0750888 1.29603e-11 Final line search alpha, max atom move = 0.5 6.48015e-12 Iterations, force evaluations = 1141 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9793 | 5.9793 | 5.9793 | 0.0 | 86.02 Neigh | 0.09152 | 0.09152 | 0.09152 | 0.0 | 1.32 Comm | 0.20005 | 0.20005 | 0.20005 | 0.0 | 2.88 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Modify | 0.022664 | 0.022664 | 0.022664 | 0.0 | 0.33 Other | | 0.657 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1180407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180407 -10.820706 -10.820706 -9.4401292 3.511777 -1.7572127 -30.074952 -10.820706 0 1180500 -10.821185 -10.821185 -0.6424486 0.091180466 0.19206335 -2.2105896 -10.821185 0 1180600 -10.82121 -10.82121 -1.0137373 -1.084226 -0.83756366 -1.1194221 -10.82121 0 1180700 -10.821211 -10.821211 -0.0012151627 0.014117316 0.00035922538 -0.01812203 -10.821211 0 1180800 -10.821211 -10.821211 0.0030983755 0.0010768451 0.0021767047 0.0060415766 -10.821211 0 1180900 -10.821211 -10.821211 -0.00055179166 -0.0045890539 -0.0010914361 0.0040251151 -10.821211 0 1180997 -10.821211 -10.821211 6.369341e-07 -2.3228483e-05 -1.0437998e-05 3.5577283e-05 -10.821211 0 Loop time of 3.62517 on 1 procs for 590 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 = -10.8207055659 -10.8212105581 -10.8212105581 Force two-norm initial, final = 0.0815493 1.33795e-07 Force max component initial, final = 0.0791103 9.3589e-08 Final line search alpha, max atom move = 1 9.3589e-08 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9953 | 2.9953 | 2.9953 | 0.0 | 82.62 Neigh | 0.04967 | 0.04967 | 0.04967 | 0.0 | 1.37 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 4.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.03 Other | | 0.4307 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180997 -10.827611 -10.827611 -9.2795806 3.4428372 -1.4658225 -29.815756 -10.827611 0 1181000 -10.827657 -10.827657 4.5894705 -13.743711 1.5441817 25.96794 -10.827657 0 1181100 -10.82809 -10.82809 0.62151898 -0.63668184 1.725007 0.77623174 -10.82809 0 1181200 -10.828109 -10.828109 -0.068313465 -0.26907248 0.53410174 -0.46996966 -10.828109 0 1181300 -10.828114 -10.828114 0.27140204 0.3638137 -0.035225997 0.48561842 -10.828114 0 1181400 -10.828115 -10.828115 0.21207857 0.28826676 0.1116234 0.23634555 -10.828115 0 1181500 -10.828116 -10.828116 0.020981554 -0.034722677 0.14092043 -0.043253094 -10.828116 0 1181600 -10.828116 -10.828116 0.018763175 -0.016861608 -0.017955449 0.091106583 -10.828116 0 1181700 -10.828116 -10.828116 0.030073847 0.041407212 -0.08788351 0.13669784 -10.828116 0 1181800 -10.828116 -10.828116 -0.0035655245 -0.0023943631 -0.016605399 0.0083031889 -10.828116 0 1181900 -10.828116 -10.828116 -0.0014771953 -0.0025707382 -0.00044135265 -0.001419495 -10.828116 0 1182000 -10.828116 -10.828116 0.00047790009 -0.0015873961 0.0022643706 0.00075672577 -10.828116 0 1182100 -10.828116 -10.828116 2.9599519e-05 3.0584774e-05 2.728926e-05 3.0924523e-05 -10.828116 0 1182200 -10.828116 -10.828116 -5.1089176e-07 7.9192462e-07 -1.3604535e-06 -9.641464e-07 -10.828116 0 1182268 -10.828116 -10.828116 -9.1281941e-08 -1.193157e-07 -4.6928516e-08 -1.0760161e-07 -10.828116 0 Loop time of 7.79766 on 1 procs for 1271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8276108337 -10.8281160206 -10.8281160206 Force two-norm initial, final = 0.0808311 4.42303e-10 Force max component initial, final = 0.0783942 3.13538e-10 Final line search alpha, max atom move = 1 3.13538e-10 Iterations, force evaluations = 1271 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7093 | 6.7093 | 6.7093 | 0.0 | 86.04 Neigh | 0.073333 | 0.073333 | 0.073333 | 0.0 | 0.94 Comm | 0.20533 | 0.20533 | 0.20533 | 0.0 | 2.63 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Modify | 0.0024998 | 0.0024998 | 0.0024998 | 0.0 | 0.03 Other | | 0.8068 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1182268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182268 -10.834123 -10.834123 -8.4399937 2.9198379 -1.0012974 -27.238522 -10.834123 0 1182300 -10.834509 -10.834509 -1.8958407 0.084026469 -3.1984305 -2.5731181 -10.834509 0 1182400 -10.834537 -10.834537 0.042022606 0.89480919 -0.81878033 0.05003896 -10.834537 0 1182500 -10.834549 -10.834549 0.38244122 0.16310651 0.13580412 0.84841303 -10.834549 0 1182600 -10.83455 -10.83455 0.095841095 -0.094477114 0.1655541 0.2164463 -10.83455 0 1182700 -10.834551 -10.834551 0.020222598 0.022751816 0.046531213 -0.0086152359 -10.834551 0 1182800 -10.834551 -10.834551 0.0097918371 0.0062730365 0.0078919066 0.015210568 -10.834551 0 1182900 -10.834551 -10.834551 -0.00011941674 -0.0010833711 -0.00042248743 0.0011476083 -10.834551 0 1183000 -10.834551 -10.834551 -2.3935361e-05 -2.0832803e-05 -3.3566071e-05 -1.7407209e-05 -10.834551 0 1183100 -10.834551 -10.834551 -9.1694377e-05 -0.00010552464 -9.8091914e-05 -7.1466574e-05 -10.834551 0 1183142 -10.834551 -10.834551 7.435342e-06 -3.3857457e-05 -2.4722457e-05 8.088594e-05 -10.834551 0 Loop time of 5.35324 on 1 procs for 874 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 = -10.8341226495 -10.834550557 -10.834550557 Force two-norm initial, final = 0.0737772 2.41284e-07 Force max component initial, final = 0.0715884 2.12605e-07 Final line search alpha, max atom move = 1 2.12605e-07 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5978 | 4.5978 | 4.5978 | 0.0 | 85.89 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 0.68 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 2.89 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.03 Other | | 0.5623 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183142 -10.839466 -10.839466 -6.8384972 1.7550046 -0.39934779 -21.871149 -10.839466 0 1183200 -10.839721 -10.839721 -0.37062453 -1.1396839 -1.3439829 1.3717932 -10.839721 0 1183300 -10.839737 -10.839737 0.76881766 0.87200107 0.86811878 0.56633313 -10.839737 0 1183400 -10.839743 -10.839743 0.014631471 0.27185699 0.14011918 -0.36808175 -10.839743 0 1183500 -10.839745 -10.839745 -0.38162623 0.030313625 -0.71478814 -0.46040419 -10.839745 0 1183600 -10.839746 -10.839746 -0.031581687 -0.0041620295 -0.034111893 -0.056471137 -10.839746 0 1183700 -10.839746 -10.839746 -0.01735641 -0.0043501961 -0.063668566 0.015949532 -10.839746 0 1183800 -10.839746 -10.839746 -0.0076187319 -0.014307704 0.0086774546 -0.017225946 -10.839746 0 1183900 -10.839746 -10.839746 -0.004047326 0.0040345078 0.020508448 -0.036684934 -10.839746 0 1184000 -10.839746 -10.839746 -0.0011319928 -0.0021381814 -0.00047999789 -0.00077779906 -10.839746 0 1184100 -10.839746 -10.839746 -0.00016495493 -0.00019219012 -0.00025905413 -4.3620544e-05 -10.839746 0 1184137 -10.839746 -10.839746 -4.0627761e-05 -9.3817839e-05 -3.1769068e-05 3.7036239e-06 -10.839746 0 Loop time of 6.09935 on 1 procs for 995 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 = -10.8394662815 -10.8397457042 -10.8397457042 Force two-norm initial, final = 0.0591046 2.67806e-07 Force max component initial, final = 0.0574611 2.46383e-07 Final line search alpha, max atom move = 1 2.46383e-07 Iterations, force evaluations = 995 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0786 | 5.0786 | 5.0786 | 0.0 | 83.26 Neigh | 0.094918 | 0.094918 | 0.094918 | 0.0 | 1.56 Comm | 0.17938 | 0.17938 | 0.17938 | 0.0 | 2.94 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.37 Other | | 0.7237 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1184137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184137 -10.842824 -10.842824 -4.4326422 0.012143073 0.36459301 -13.674663 -10.842824 0 1184200 -10.842931 -10.842931 -0.27297398 -0.33113711 0.18211251 -0.66989732 -10.842931 0 1184300 -10.842934 -10.842934 -0.088932389 0.032538219 -0.083585816 -0.21574957 -10.842934 0 1184400 -10.842935 -10.842935 -0.14189709 -0.065001577 0.00033544311 -0.36102515 -10.842935 0 1184500 -10.842936 -10.842936 -0.30046086 -0.23616661 -0.27347015 -0.39174582 -10.842936 0 1184600 -10.842936 -10.842936 -0.00043411958 -0.0083363775 -0.002247541 0.0092815598 -10.842936 0 1184700 -10.842936 -10.842936 -5.9972382e-05 -8.7698454e-05 -9.6157479e-05 3.9387884e-06 -10.842936 0 1184780 -10.842936 -10.842936 5.0784482e-05 7.3643199e-05 5.4807486e-05 2.3902761e-05 -10.842936 0 Loop time of 3.93208 on 1 procs for 643 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 = -10.8428239368 -10.8429359154 -10.8429359154 Force two-norm initial, final = 0.0368894 2.51876e-07 Force max component initial, final = 0.0359168 1.9338e-07 Final line search alpha, max atom move = 1 1.9338e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3423 | 3.3423 | 3.3423 | 0.0 | 85.00 Neigh | 0.047132 | 0.047132 | 0.047132 | 0.0 | 1.20 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 1.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.03 Other | | 0.4812 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184780 -10.843602 -10.843602 -1.2045904 -1.8599933 1.4132295 -3.1670075 -10.843602 0 1184800 -10.843612 -10.843612 -0.019277 -0.26966329 0.90295005 -0.69111776 -10.843612 0 1184900 -10.843613 -10.843613 0.014070117 0.055079715 0.0097296638 -0.022599028 -10.843613 0 1185000 -10.843613 -10.843613 0.10539475 0.16275942 0.15988077 -0.0064559309 -10.843613 0 1185100 -10.843613 -10.843613 0.007058287 0.0056069195 0.0088647673 0.006703174 -10.843613 0 1185200 -10.843613 -10.843613 0.0082169144 0.010542516 -0.00096770496 0.015075932 -10.843613 0 1185300 -10.843613 -10.843613 -0.00047383497 -0.00021974747 -0.0002933323 -0.00090842513 -10.843613 0 1185400 -10.843613 -10.843613 6.6911337e-05 -1.1348478e-05 8.4698649e-05 0.00012738384 -10.843613 0 1185405 -10.843613 -10.843613 -6.302246e-05 -7.0225085e-05 -7.3335202e-05 -4.5507094e-05 -10.843613 0 Loop time of 3.78653 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8436016667 -10.8436134119 -10.8436134119 Force two-norm initial, final = 0.0106915 3.2183e-07 Force max component initial, final = 0.00831678 1.92568e-07 Final line search alpha, max atom move = 1 1.92568e-07 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.293 | 3.293 | 3.293 | 0.0 | 86.97 Neigh | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.06 Comm | 0.063206 | 0.063206 | 0.063206 | 0.0 | 1.67 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.03 Other | | 0.4267 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185405 -10.841707 -10.841707 2.3584842 -3.5533234 2.6134034 8.0153726 -10.841707 0 1185500 -10.841746 -10.841746 0.026166192 0.022724733 0.13760224 -0.081828397 -10.841746 0 1185600 -10.841746 -10.841746 0.010107561 -0.042821393 0.049151779 0.023992296 -10.841746 0 1185700 -10.841746 -10.841746 -0.052538182 -0.10223885 -0.044528646 -0.010847047 -10.841746 0 1185800 -10.841746 -10.841746 0.025389119 0.014770106 0.023691974 0.037705276 -10.841746 0 1185900 -10.841746 -10.841746 0.00364144 0.0034231776 0.0044899222 0.0030112201 -10.841746 0 1186000 -10.841746 -10.841746 0.00019234328 0.00021972971 0.00030918113 4.8118991e-05 -10.841746 0 1186033 -10.841746 -10.841746 0.0002026819 0.00013952061 0.0001908485 0.0002776766 -10.841746 0 Loop time of 3.79316 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 = -10.8417070358 -10.8417462822 -10.8417462822 Force two-norm initial, final = 0.0245443 9.6176e-07 Force max component initial, final = 0.021048 7.29135e-07 Final line search alpha, max atom move = 1 7.29135e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3237 | 3.3237 | 3.3237 | 0.0 | 87.62 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.06 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 3.06 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.03 Other | | 0.3496 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186033 -10.837635 -10.837635 5.4769096 -4.8505452 3.6189996 17.662274 -10.837635 0 1186100 -10.837798 -10.837798 -0.025517935 0.060854777 0.051391302 -0.18879988 -10.837798 0 1186200 -10.8378 -10.8378 0.064469534 0.095123233 0.023576225 0.074709144 -10.8378 0 1186300 -10.8378 -10.8378 -0.026360928 -0.013196368 -0.041411523 -0.024474894 -10.8378 0 1186400 -10.8378 -10.8378 -0.00085924287 0.001132479 -0.0028626769 -0.00084753071 -10.8378 0 1186500 -10.8378 -10.8378 -0.001896959 -0.0029890571 -0.0057454762 0.0030436564 -10.8378 0 1186600 -10.8378 -10.8378 -0.00056692817 -0.0014430378 0.0016021304 -0.0018598771 -10.8378 0 1186604 -10.8378 -10.8378 -0.00021069749 -0.00032395823 0.00021337334 -0.00052150759 -10.8378 0 Loop time of 3.4658 on 1 procs for 571 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 = -10.8376352557 -10.8378004584 -10.8378004584 Force two-norm initial, final = 0.0501478 1.95036e-06 Force max component initial, final = 0.0463844 1.36948e-06 Final line search alpha, max atom move = 1 1.36948e-06 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8982 | 2.8982 | 2.8982 | 0.0 | 83.62 Neigh | 0.047485 | 0.047485 | 0.047485 | 0.0 | 1.37 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 4.48 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.59 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.03 Other | | 0.343 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1186604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186604 -10.832228 -10.832228 7.6692279 -5.5490831 4.2166709 24.340096 -10.832228 0 1186700 -10.832528 -10.832528 0.36257464 0.60982035 -0.34197059 0.81987416 -10.832528 0 1186800 -10.832529 -10.832529 0.028246082 0.02552489 0.03849198 0.020721377 -10.832529 0 1186900 -10.832529 -10.832529 0.018973047 0.01663654 0.018119145 0.022163455 -10.832529 0 1187000 -10.832529 -10.832529 -0.028456783 0.0031835018 -0.03255563 -0.055998222 -10.832529 0 1187100 -10.832529 -10.832529 0.012607388 0.012873927 0.0041715785 0.02077666 -10.832529 0 1187200 -10.832529 -10.832529 -0.0035950822 -0.0072359802 0.00011463977 -0.0036639062 -10.832529 0 1187232 -10.832529 -10.832529 0.00030876874 0.00065006597 0.00013215761 0.00014408263 -10.832529 0 Loop time of 3.81862 on 1 procs for 628 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 = -10.8322278182 -10.8325289143 -10.8325289143 Force two-norm initial, final = 0.0680328 1.91778e-06 Force max component initial, final = 0.0639348 1.70836e-06 Final line search alpha, max atom move = 1 1.70836e-06 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2674 | 3.2674 | 3.2674 | 0.0 | 85.56 Neigh | 0.0065339 | 0.0065339 | 0.0065339 | 0.0 | 0.17 Comm | 0.15745 | 0.15745 | 0.15745 | 0.0 | 4.12 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.03 Other | | 0.3858 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1187232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187232 -10.826323 -10.826323 8.7428288 -5.7299636 4.3516085 27.606841 -10.826323 0 1187300 -10.826687 -10.826687 -0.07513167 -0.75556411 0.51547654 0.014692552 -10.826687 0 1187400 -10.826699 -10.826699 -0.8592099 -0.396289 -1.4278821 -0.75345861 -10.826699 0 1187500 -10.826701 -10.826701 0.062225583 0.32714843 0.11490916 -0.25538084 -10.826701 0 1187600 -10.826702 -10.826702 -0.044007492 -0.016341754 -0.04241076 -0.073269961 -10.826702 0 1187700 -10.826702 -10.826702 0.014467002 0.018882026 0.017341426 0.0071775544 -10.826702 0 1187800 -10.826702 -10.826702 -0.0019948956 -0.0035758945 -0.011128785 0.0087199928 -10.826702 0 1187900 -10.826702 -10.826702 -0.0006377106 -0.0013149084 0.0012426874 -0.0018409108 -10.826702 0 1187969 -10.826702 -10.826702 5.709597e-05 0.00025546466 -0.0001421665 5.7989751e-05 -10.826702 0 Loop time of 4.5161 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 = -10.8263232609 -10.8267019585 -10.8267019585 Force two-norm initial, final = 0.0766716 8.12395e-07 Force max component initial, final = 0.072537 6.71577e-07 Final line search alpha, max atom move = 1 6.71577e-07 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8314 | 3.8314 | 3.8314 | 0.0 | 84.84 Neigh | 0.095136 | 0.095136 | 0.095136 | 0.0 | 2.11 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 6.65 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.03 Other | | 0.2876 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187969 -10.820571 -10.820571 8.7794231 -5.7497727 4.1158988 27.972143 -10.820571 0 1188000 -10.820925 -10.820925 0.33845368 0.68990287 4.0756371 -3.7501789 -10.820925 0 1188100 -10.820954 -10.820954 -0.0057016578 -0.019864243 0.064948275 -0.062189006 -10.820954 0 1188200 -10.820954 -10.820954 0.0066591751 -0.00061000064 0.0062600407 0.014327485 -10.820954 0 1188300 -10.820954 -10.820954 -0.0034704712 -0.0021393174 -0.0038250051 -0.0044470911 -10.820954 0 1188400 -10.820954 -10.820954 0.00031363325 0.00027108219 0.00026520788 0.00040460968 -10.820954 0 1188471 -10.820954 -10.820954 0.00023473224 0.00024966383 0.00024153201 0.00021300088 -10.820954 0 Loop time of 3.10727 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 = -10.8205709643 -10.8209538292 -10.8209538292 Force two-norm initial, final = 0.0775221 1.09091e-06 Force max component initial, final = 0.0735223 6.56548e-07 Final line search alpha, max atom move = 1 6.56548e-07 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6051 | 2.6051 | 2.6051 | 0.0 | 83.84 Neigh | 0.073206 | 0.073206 | 0.073206 | 0.0 | 2.36 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 3.62 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.03 Other | | 0.3153 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1188471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188471 -10.815404 -10.815404 8.1010059 -5.38268 3.5850545 26.100643 -10.815404 0 1188500 -10.815706 -10.815706 0.59008945 5.5220312 0.60084024 -4.3526031 -10.815706 0 1188600 -10.815733 -10.815733 -0.082091811 -0.01414304 -0.058159332 -0.17397306 -10.815733 0 1188700 -10.815734 -10.815734 -0.19096781 -0.41273709 0.015888382 -0.17605473 -10.815734 0 1188800 -10.815734 -10.815734 -0.029202864 -0.056890188 -0.059421252 0.028702847 -10.815734 0 1188900 -10.815735 -10.815735 0.008363482 0.010177787 0.0099393385 0.0049733201 -10.815735 0 1189000 -10.815735 -10.815735 0.019514757 0.035713627 0.0022418355 0.020588809 -10.815735 0 1189100 -10.815735 -10.815735 0.00070946547 0.0014464601 -1.0724821e-05 0.00069266113 -10.815735 0 1189200 -10.815735 -10.815735 -8.7989351e-05 -0.00013442943 -9.8470132e-05 -3.106849e-05 -10.815735 0 1189300 -10.815735 -10.815735 0.00053900711 0.00041944654 0.00057265302 0.00062492178 -10.815735 0 1189400 -10.815735 -10.815735 -3.151128e-08 3.9452298e-09 -9.0241927e-09 -8.9454876e-08 -10.815735 0 1189401 -10.815735 -10.815735 -2.5917595e-08 -8.7372089e-08 -1.0297197e-07 1.1259127e-07 -10.815735 0 Loop time of 5.67713 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 = -10.8154038981 -10.8157345573 -10.8157345573 Force two-norm initial, final = 0.0722321 5.28524e-10 Force max component initial, final = 0.068628 2.96031e-10 Final line search alpha, max atom move = 1 2.96031e-10 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8207 | 4.8207 | 4.8207 | 0.0 | 84.91 Neigh | 0.046496 | 0.046496 | 0.046496 | 0.0 | 0.82 Comm | 0.21731 | 0.21731 | 0.21731 | 0.0 | 3.83 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.39 Other | | 0.5702 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1189401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189401 -10.811054 -10.811054 6.9806703 -4.5701875 2.948121 22.564078 -10.811054 0 1189500 -10.811302 -10.811302 -0.090693909 -0.074445334 -0.082407784 -0.11522861 -10.811302 0 1189600 -10.811303 -10.811303 0.038606155 -0.083425054 0.043220899 0.15602262 -10.811303 0 1189700 -10.811303 -10.811303 0.047455981 -0.00027736717 0.020771614 0.1218737 -10.811303 0 1189800 -10.811303 -10.811303 0.033779679 0.03773316 0.043971978 0.0196339 -10.811303 0 1189900 -10.811303 -10.811303 -0.00014037221 -8.0023446e-05 -0.00023522388 -0.0001058693 -10.811303 0 1189932 -10.811303 -10.811303 -2.9901867e-06 -3.6345252e-06 2.2562878e-05 -2.7898912e-05 -10.811303 0 Loop time of 3.23118 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 = -10.8110542457 -10.811303139 -10.811303139 Force two-norm initial, final = 0.0623552 1.73256e-07 Force max component initial, final = 0.0593498 7.33798e-08 Final line search alpha, max atom move = 1 7.33798e-08 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7501 | 2.7501 | 2.7501 | 0.0 | 85.11 Neigh | 0.068601 | 0.068601 | 0.068601 | 0.0 | 2.12 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 3.13 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.03 Other | | 0.3101 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1189932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189932 -10.807625 -10.807625 5.4928109 -3.7153643 2.3084232 17.885374 -10.807625 0 1190000 -10.807777 -10.807777 -0.54234989 -0.11317816 -1.1380482 -0.37582327 -10.807777 0 1190100 -10.807786 -10.807786 -0.010744458 -0.072102863 0.049519102 -0.0096496129 -10.807786 0 1190200 -10.807786 -10.807786 -0.018283195 -0.012605987 -0.015761882 -0.026481717 -10.807786 0 1190300 -10.807786 -10.807786 0.0077185867 0.012768479 0.0017600776 0.0086272031 -10.807786 0 1190400 -10.807786 -10.807786 -0.0035195388 0.00041061919 -0.0065700948 -0.0043991407 -10.807786 0 1190500 -10.807786 -10.807786 0.0011458865 0.0021002845 -0.00064776607 0.0019851412 -10.807786 0 1190600 -10.807786 -10.807786 -0.00093818104 0.0012437169 -0.00099123742 -0.0030670226 -10.807786 0 1190700 -10.807786 -10.807786 -0.00013084122 -0.00049751513 0.00035984472 -0.00025485324 -10.807786 0 1190790 -10.807786 -10.807786 -0.00026172654 -0.00079237658 -0.00035822595 0.00036542289 -10.807786 0 Loop time of 5.17992 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 = -10.807624922 -10.807785778 -10.807785778 Force two-norm initial, final = 0.049499 2.48777e-06 Force max component initial, final = 0.0470581 2.08546e-06 Final line search alpha, max atom move = 1 2.08546e-06 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3527 | 4.3527 | 4.3527 | 0.0 | 84.03 Neigh | 0.020601 | 0.020601 | 0.020601 | 0.0 | 0.40 Comm | 0.17725 | 0.17725 | 0.17725 | 0.0 | 3.42 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017993 | 0.017993 | 0.017993 | 0.0 | 0.35 Other | | 0.6111 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1190790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190790 -10.805138 -10.805138 3.7009497 -3.1759712 1.6076204 12.6712 -10.805138 0 1190800 -10.805205 -10.805205 -0.10868194 0.0016336139 -0.15367837 -0.17400107 -10.805205 0 1190900 -10.805221 -10.805221 -0.039446333 -0.085926082 0.079987665 -0.11240058 -10.805221 0 1191000 -10.805222 -10.805222 -0.037424763 -0.078293531 0.040194627 -0.074175386 -10.805222 0 1191100 -10.805222 -10.805222 -0.069046498 -0.25652161 -0.074618225 0.12400034 -10.805222 0 1191200 -10.805223 -10.805223 -0.010700607 -0.0063633648 -0.0090163082 -0.016722148 -10.805223 0 1191300 -10.805223 -10.805223 0.00021498171 -0.0015337342 -0.0074345877 0.009613267 -10.805223 0 1191400 -10.805223 -10.805223 8.3786185e-05 0.000392203 0.0001147178 -0.00025556224 -10.805223 0 1191500 -10.805223 -10.805223 1.2290309e-05 -2.3260478e-06 2.1372039e-05 1.7824935e-05 -10.805223 0 1191600 -10.805223 -10.805223 4.3825777e-08 1.8715432e-06 3.9425471e-07 -2.1343205e-06 -10.805223 0 1191700 -10.805223 -10.805223 7.0736851e-08 -1.5888165e-08 4.8482046e-08 1.7961667e-07 -10.805223 0 1191763 -10.805223 -10.805223 -8.85685e-08 -1.528181e-07 -8.1984029e-08 -3.0903372e-08 -10.805223 0 Loop time of 5.84634 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8051376206 -10.8052225739 -10.8052225739 Force two-norm initial, final = 0.0354185 4.64818e-10 Force max component initial, final = 0.0333475 4.02269e-10 Final line search alpha, max atom move = 1 4.02269e-10 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9279 | 4.9279 | 4.9279 | 0.0 | 84.29 Neigh | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.04 Comm | 0.22247 | 0.22247 | 0.22247 | 0.0 | 3.81 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 0.03 Other | | 0.6916 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1191763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191763 -10.803581 -10.803581 2.1672672 -2.1956604 0.99814347 7.6993185 -10.803581 0 1191800 -10.803613 -10.803613 0.24797236 0.42951293 0.0016794394 0.31272471 -10.803613 0 1191900 -10.803615 -10.803615 0.063137688 0.15280313 -0.009049722 0.045659653 -10.803615 0 1192000 -10.803615 -10.803615 0.0047319949 -0.0035475149 0.0075159929 0.010227507 -10.803615 0 1192100 -10.803615 -10.803615 0.001867067 -0.0002459591 0.0035310243 0.0023161359 -10.803615 0 1192156 -10.803615 -10.803615 0.00039210028 0.00037562872 0.00053928986 0.00026138226 -10.803615 0 Loop time of 2.37863 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8035810453 -10.8036146868 -10.8036146868 Force two-norm initial, final = 0.0217446 1.8648e-06 Force max component initial, final = 0.0202663 1.41965e-06 Final line search alpha, max atom move = 1 1.41965e-06 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.967 | 1.967 | 1.967 | 0.0 | 82.70 Neigh | 0.02374 | 0.02374 | 0.02374 | 0.0 | 1.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 4.71 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.03 Other | | 0.2749 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1192156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192156 -10.802959 -10.802959 0.82516937 -0.92777842 0.4080054 2.9952811 -10.802959 0 1192200 -10.802966 -10.802966 0.014152836 0.018420123 0.039503842 -0.015465458 -10.802966 0 1192300 -10.802966 -10.802966 0.015160972 0.015885459 0.012072735 0.017524722 -10.802966 0 1192400 -10.802966 -10.802966 -0.001067659 -0.0016532926 -0.0016674123 0.00011772791 -10.802966 0 1192500 -10.802966 -10.802966 -0.00026128618 0.001096591 0.0011357892 -0.0030162387 -10.802966 0 1192527 -10.802966 -10.802966 0.00091994617 0.00093476813 0.001158092 0.00066697842 -10.802966 0 Loop time of 2.21713 on 1 procs for 371 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 = -10.8029594199 -10.8029658348 -10.8029658348 Force two-norm initial, final = 0.00857712 4.33003e-06 Force max component initial, final = 0.00788506 3.04877e-06 Final line search alpha, max atom move = 1 3.04877e-06 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 88.89 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Comm | 0.03344 | 0.03344 | 0.03344 | 0.0 | 1.51 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.03 Other | | 0.2108 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1192527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192527 -10.803284 -10.803284 -0.65731499 0.11457246 -0.28035154 -1.8061659 -10.803284 0 1192600 -10.803286 -10.803286 -0.015776688 -0.11671037 0.14331687 -0.073936561 -10.803286 0 1192700 -10.803286 -10.803286 0.0071274422 0.0098250394 0.0054180938 0.0061391934 -10.803286 0 1192800 -10.803286 -10.803286 0.0016490797 0.0031601032 -0.0025344211 0.0043215571 -10.803286 0 1192900 -10.803286 -10.803286 6.536458e-05 2.9494049e-05 -0.00079138449 0.00095798419 -10.803286 0 1193000 -10.803286 -10.803286 -3.0677212e-05 9.0862336e-06 -4.3744735e-05 -5.7373135e-05 -10.803286 0 1193100 -10.803286 -10.803286 -1.5363127e-05 -2.9208212e-05 5.5181491e-06 -2.2399318e-05 -10.803286 0 1193169 -10.803286 -10.803286 1.2831792e-05 -4.0460446e-05 6.409287e-05 1.4862953e-05 -10.803286 0 Loop time of 3.83728 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 = -10.8032841154 -10.8032863257 -10.8032863257 Force two-norm initial, final = 0.00494138 2.07803e-07 Force max component initial, final = 0.00475492 1.68727e-07 Final line search alpha, max atom move = 1 1.68727e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2632 | 3.2632 | 3.2632 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 2.71 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.03 Other | | 0.4687 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1193169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193169 -10.804552 -10.804552 -2.0981897 1.1910113 -0.93302934 -6.552551 -10.804552 0 1193200 -10.804572 -10.804572 0.08452128 -0.29234584 0.243577 0.30233268 -10.804572 0 1193300 -10.804573 -10.804573 -0.0069742657 -0.018966358 -0.020582379 0.01862594 -10.804573 0 1193400 -10.804573 -10.804573 0.015688624 -0.02552491 0.00517507 0.067415712 -10.804573 0 1193500 -10.804573 -10.804573 0.00046336975 0.00036328193 0.00025251885 0.00077430846 -10.804573 0 1193600 -10.804573 -10.804573 -1.5233952e-05 -0.00011138368 4.1934474e-05 2.3747352e-05 -10.804573 0 1193700 -10.804573 -10.804573 3.2176814e-07 -7.7259749e-05 4.1809564e-05 3.6415489e-05 -10.804573 0 1193800 -10.804573 -10.804573 2.0409659e-06 1.7414035e-05 -1.5068305e-05 3.7771681e-06 -10.804573 0 1193873 -10.804573 -10.804573 3.930214e-08 1.5643673e-07 -5.719896e-08 1.8668653e-08 -10.804573 0 Loop time of 4.21647 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8045516432 -10.8045731354 -10.8045731354 Force two-norm initial, final = 0.0180413 1.61458e-09 Force max component initial, final = 0.0172498 4.11777e-10 Final line search alpha, max atom move = 0.5 2.05888e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.447 | 3.447 | 3.447 | 0.0 | 81.75 Neigh | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.05 Comm | 0.20433 | 0.20433 | 0.20433 | 0.0 | 4.85 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.03 Other | | 0.5613 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1193873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193873 -10.806758 -10.806758 -3.4261517 2.308038 -1.5042193 -11.082274 -10.806758 0 1193900 -10.806815 -10.806815 1.1358505 2.3409939 -0.22424571 1.2908033 -10.806815 0 1194000 -10.806819 -10.806819 0.059162441 -0.047403949 0.18239234 0.042498933 -10.806819 0 1194100 -10.80682 -10.80682 -0.14146491 -0.26913025 -0.15584087 0.00057640074 -10.80682 0 1194200 -10.80682 -10.80682 -0.0077643914 0.096633915 -0.11968887 -0.00023821889 -10.80682 0 1194300 -10.80682 -10.80682 -0.0020539127 0.0082184459 0.012648227 -0.027028411 -10.80682 0 1194400 -10.80682 -10.80682 0.0016336437 0.0086408117 0.0030687035 -0.0068085841 -10.80682 0 1194500 -10.80682 -10.80682 0.0029859307 0.0056575671 0.0060745761 -0.0027743511 -10.80682 0 1194600 -10.80682 -10.80682 0.00033614872 0.00031581356 0.00019921552 0.00049341709 -10.80682 0 1194635 -10.80682 -10.80682 4.8757506e-05 -3.8328761e-05 -3.0197232e-06 0.000187621 -10.80682 0 Loop time of 4.58276 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 = -10.8067576391 -10.8068201516 -10.8068201516 Force two-norm initial, final = 0.0306452 5.62027e-07 Force max component initial, final = 0.0291715 4.93874e-07 Final line search alpha, max atom move = 1 4.93874e-07 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7452 | 3.7452 | 3.7452 | 0.0 | 81.72 Neigh | 0.024614 | 0.024614 | 0.024614 | 0.0 | 0.54 Comm | 0.24345 | 0.24345 | 0.24345 | 0.0 | 5.31 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.03 Other | | 0.5677 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1194635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194635 -10.809895 -10.809895 -4.795509 3.0805181 -2.0943498 -15.372695 -10.809895 0 1194700 -10.810014 -10.810014 -0.15174682 -0.52472214 -0.10057009 0.17005177 -10.810014 0 1194800 -10.810016 -10.810016 0.0016270536 -0.13475916 0.16034212 -0.020701803 -10.810016 0 1194900 -10.810017 -10.810017 -0.030117978 0.0584839 0.059426302 -0.20826414 -10.810017 0 1195000 -10.810018 -10.810018 -0.01511442 0.098267829 -0.073896624 -0.069714464 -10.810018 0 1195100 -10.810018 -10.810018 0.065356262 0.067776811 0.030725859 0.097566115 -10.810018 0 1195200 -10.810018 -10.810018 -0.024021301 -0.048248029 -0.010242911 -0.013572965 -10.810018 0 1195300 -10.810018 -10.810018 0.001330601 0.0064592185 0.0072553396 -0.0097227553 -10.810018 0 1195400 -10.810018 -10.810018 0.0046339699 0.0066349865 0.0027943784 0.0044725448 -10.810018 0 1195500 -10.810018 -10.810018 0.0001174213 -0.0015560581 0.001309049 0.00059927303 -10.810018 0 1195562 -10.810018 -10.810018 0.00037179072 -0.00018477519 0.0010809141 0.00021923326 -10.810018 0 Loop time of 5.56834 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 = -10.8098948461 -10.8100178462 -10.8100178462 Force two-norm initial, final = 0.042467 2.99173e-06 Force max component initial, final = 0.0404585 2.84426e-06 Final line search alpha, max atom move = 1 2.84426e-06 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6806 | 4.6806 | 4.6806 | 0.0 | 84.06 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 0.46 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 3.75 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.40 Other | | 0.6307 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1195562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195562 -10.813931 -10.813931 -6.0280656 3.7988911 -2.6281948 -19.254893 -10.813931 0 1195600 -10.814118 -10.814118 1.5444314 2.664389 2.140401 -0.17149579 -10.814118 0 1195700 -10.814127 -10.814127 -0.17053719 -0.22656336 0.023118612 -0.30816682 -10.814127 0 1195800 -10.814127 -10.814127 -0.024466701 -0.008330606 0.021701493 -0.086770991 -10.814127 0 1195900 -10.814127 -10.814127 0.0027633562 0.0091063135 0.015103971 -0.015920216 -10.814127 0 1196000 -10.814127 -10.814127 -0.0068596443 -0.019557243 -0.00045383224 -0.00056785787 -10.814127 0 1196100 -10.814127 -10.814127 -0.00078122848 -0.0015123619 8.9418497e-05 -0.00092074209 -10.814127 0 1196200 -10.814127 -10.814127 9.1832499e-06 -3.6668226e-06 5.5374556e-05 -2.4157984e-05 -10.814127 0 1196244 -10.814127 -10.814127 -0.00013994116 4.2039722e-05 -0.00028627233 -0.00017559087 -10.814127 0 Loop time of 4.12363 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 = -10.8139307436 -10.8141273459 -10.8141273459 Force two-norm initial, final = 0.0531754 8.9177e-07 Force max component initial, final = 0.0506644 7.53079e-07 Final line search alpha, max atom move = 1 7.53079e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.686 | 3.686 | 3.686 | 0.0 | 89.39 Neigh | 0.068634 | 0.068634 | 0.068634 | 0.0 | 1.66 Comm | 0.081591 | 0.081591 | 0.081591 | 0.0 | 1.98 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.03 Other | | 0.2858 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1196244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196244 -10.818781 -10.818781 -6.9723948 4.6609357 -3.0677993 -22.510321 -10.818781 0 1196300 -10.819047 -10.819047 -0.015962416 -0.12068628 -0.0081877528 0.080986789 -10.819047 0 1196400 -10.819053 -10.819053 -0.11794814 -0.02644043 -0.26008164 -0.06732235 -10.819053 0 1196500 -10.819053 -10.819053 -0.14210551 -0.30653576 0.02771028 -0.14749105 -10.819053 0 1196600 -10.819054 -10.819054 0.015312753 0.013497198 0.25203888 -0.21959782 -10.819054 0 1196700 -10.819054 -10.819054 0.0043382911 0.014778302 0.0033292656 -0.0050926944 -10.819054 0 1196800 -10.819054 -10.819054 0.00031530993 0.00080391899 0.00044348618 -0.00030147537 -10.819054 0 1196900 -10.819054 -10.819054 0.00035786445 0.0010048365 0.00046104036 -0.00039228351 -10.819054 0 1196960 -10.819054 -10.819054 1.062483e-05 8.4874424e-06 1.1725269e-05 1.1661778e-05 -10.819054 0 Loop time of 4.3123 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8187811969 -10.8190537246 -10.8190537246 Force two-norm initial, final = 0.0622786 1.06476e-07 Force max component initial, final = 0.0592136 3.08355e-08 Final line search alpha, max atom move = 0.5 1.54177e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7146 | 3.7146 | 3.7146 | 0.0 | 86.14 Neigh | 0.072865 | 0.072865 | 0.072865 | 0.0 | 1.69 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 2.78 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.03 Other | | 0.4034 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1196960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196960 -10.824278 -10.824278 -7.7738684 5.0109425 -3.5534126 -24.779135 -10.824278 0 1197000 -10.824596 -10.824596 0.71247307 -3.0852699 2.0807543 3.1419348 -10.824596 0 1197100 -10.824608 -10.824608 -0.39408205 -0.43471332 -0.23859936 -0.50893348 -10.824608 0 1197200 -10.82461 -10.82461 -0.042134668 -0.18355026 -0.1658259 0.22297216 -10.82461 0 1197300 -10.824611 -10.824611 -0.016606321 0.055206466 0.047249365 -0.1522748 -10.824611 0 1197400 -10.824613 -10.824613 -0.038273637 -0.044451213 -0.05995022 -0.010419479 -10.824613 0 1197500 -10.824613 -10.824613 -0.012861564 -0.023923636 0.00053164953 -0.015192706 -10.824613 0 1197600 -10.824613 -10.824613 0.0022451368 0.011164324 -0.0010112742 -0.0034176391 -10.824613 0 1197700 -10.824613 -10.824613 0.0018561765 0.0021911369 0.001999716 0.0013776767 -10.824613 0 1197800 -10.824613 -10.824613 9.2845497e-06 -0.0001937154 8.4320802e-05 0.00013724825 -10.824613 0 1197822 -10.824613 -10.824613 1.6818499e-06 4.4545764e-06 4.0549178e-06 -3.4639446e-06 -10.824613 0 Loop time of 5.21298 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8242778391 -10.8246129094 -10.8246129094 Force two-norm initial, final = 0.068567 2.68352e-08 Force max component initial, final = 0.0651609 1.17085e-08 Final line search alpha, max atom move = 0.5 5.85424e-09 Iterations, force evaluations = 862 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3237 | 4.3237 | 4.3237 | 0.0 | 82.94 Neigh | 0.10659 | 0.10659 | 0.10659 | 0.0 | 2.04 Comm | 0.18644 | 0.18644 | 0.18644 | 0.0 | 3.58 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.42 Other | | 0.574 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197822 -10.830101 -10.830101 -8.11666 4.9556852 -3.8624529 -25.443212 -10.830101 0 1197900 -10.830456 -10.830456 1.2507323 0.046603934 1.0793329 2.6262602 -10.830456 0 1198000 -10.83046 -10.83046 -0.11868876 -0.17954798 -0.19384494 0.017326651 -10.83046 0 1198100 -10.83046 -10.83046 -0.010003579 -0.020153469 -0.018195664 0.0083383969 -10.83046 0 1198200 -10.83046 -10.83046 -0.0068796279 -0.0093233219 -0.0038003257 -0.0075152363 -10.83046 0 1198300 -10.83046 -10.83046 -0.0017904414 -0.0038522759 0.00062047919 -0.0021395274 -10.83046 0 1198400 -10.83046 -10.83046 -0.00047006626 -0.0033060782 0.00038776566 0.0015081138 -10.83046 0 1198442 -10.83046 -10.83046 -0.00046576265 2.9930017e-05 -0.00071306418 -0.0007141538 -10.83046 0 Loop time of 3.72072 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8301010601 -10.8304600966 -10.8304600966 Force two-norm initial, final = 0.0704113 3.05911e-06 Force max component initial, final = 0.0668841 1.87746e-06 Final line search alpha, max atom move = 1 1.87746e-06 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0773 | 3.0773 | 3.0773 | 0.0 | 82.71 Neigh | 0.088138 | 0.088138 | 0.088138 | 0.0 | 2.37 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 3.78 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.03 Other | | 0.4131 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1198442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198442 -10.835728 -10.835728 -7.6361264 4.9301883 -3.8935844 -23.944983 -10.835728 0 1198500 -10.836041 -10.836041 -0.45158502 -0.96327427 -0.024323743 -0.36715705 -10.836041 0 1198600 -10.836048 -10.836048 -0.42808995 -0.66062628 -0.47603448 -0.1476091 -10.836048 0 1198700 -10.836049 -10.836049 -0.031507934 -0.016111957 -0.22481998 0.14640813 -10.836049 0 1198800 -10.83605 -10.83605 -0.034185764 0.052360551 -0.0040552693 -0.15086257 -10.83605 0 1198900 -10.83605 -10.83605 -0.0041713097 0.00085047075 -0.0014746706 -0.011889729 -10.83605 0 1199000 -10.83605 -10.83605 -0.0017698954 0.0015958242 -0.00097334096 -0.0059321696 -10.83605 0 1199100 -10.83605 -10.83605 -0.00026561631 -0.00062127164 -0.00025628625 8.0708979e-05 -10.83605 0 1199200 -10.83605 -10.83605 0.00019775355 0.00023060677 0.00015258063 0.00021007324 -10.83605 0 1199210 -10.83605 -10.83605 0.00049033782 0.0016092645 -0.00022312984 8.4878766e-05 -10.83605 0 Loop time of 4.64624 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8357278092 -10.8360497495 -10.8360497495 Force two-norm initial, final = 0.0665157 4.28306e-06 Force max component initial, final = 0.0629238 4.22684e-06 Final line search alpha, max atom move = 1 4.22684e-06 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9756 | 3.9756 | 3.9756 | 0.0 | 85.57 Neigh | 0.07303 | 0.07303 | 0.07303 | 0.0 | 1.57 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 2.27 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.03 Other | | 0.4904 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199210 -10.840445 -10.840445 -6.2140134 4.6958925 -3.6143537 -19.723579 -10.840445 0 1199300 -10.840658 -10.840658 0.69380561 0.70970156 0.19297507 1.1787402 -10.840658 0 1199400 -10.840662 -10.840662 -0.11971308 0.012163988 0.12362226 -0.49492549 -10.840662 0 1199500 -10.840663 -10.840663 -0.2728827 -0.28944605 -0.20445046 -0.32475159 -10.840663 0 1199600 -10.840665 -10.840665 0.045845542 -0.017477921 0.1590956 -0.0040810475 -10.840665 0 1199700 -10.840665 -10.840665 -0.012102344 -0.011150959 -0.0079506517 -0.017205421 -10.840665 0 1199800 -10.840665 -10.840665 0.0025334444 0.0021857897 -0.00016108631 0.0055756298 -10.840665 0 1199900 -10.840665 -10.840665 -0.00073311913 0.0018876369 -0.00073785227 -0.0033491421 -10.840665 0 1200000 -10.840665 -10.840665 -2.0627726e-05 0.00018875644 -0.00010217981 -0.00014845981 -10.840665 0 1200064 -10.840665 -10.840665 -1.6436312e-06 -6.2347529e-07 4.5618914e-06 -8.8693099e-06 -10.840665 0 Loop time of 5.03233 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8404451788 -10.8406653427 -10.8406653427 Force two-norm initial, final = 0.0553217 5.10274e-07 Force max component initial, final = 0.0518144 1.08188e-07 Final line search alpha, max atom move = 0.5 5.40941e-08 Iterations, force evaluations = 854 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.313 | 4.313 | 4.313 | 0.0 | 85.71 Neigh | 0.050153 | 0.050153 | 0.050153 | 0.0 | 1.00 Comm | 0.21365 | 0.21365 | 0.21365 | 0.0 | 4.25 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.03 Other | | 0.4536 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200064 -10.843428 -10.843428 -3.825659 3.9297439 -2.9900115 -12.416709 -10.843428 0 1200100 -10.843513 -10.843513 -0.04480734 -0.25030529 0.13188307 -0.015999801 -10.843513 0 1200200 -10.843516 -10.843516 -0.22305753 -0.2194472 -0.761431 0.3117056 -10.843516 0 1200300 -10.843517 -10.843517 -0.15151953 0.027450536 0.01069407 -0.49270321 -10.843517 0 1200400 -10.843517 -10.843517 -0.02884105 -0.071195979 0.063695726 -0.079022897 -10.843517 0 1200500 -10.843517 -10.843517 -0.0040969327 -0.015564145 -0.0038024191 0.0070757666 -10.843517 0 1200598 -10.843517 -10.843517 8.2279852e-06 5.364492e-06 -6.651441e-06 2.5970905e-05 -10.843517 0 Loop time of 3.19053 on 1 procs for 534 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 = -10.8434280443 -10.8435174258 -10.8435174258 Force two-norm initial, final = 0.0358671 1.15045e-07 Force max component initial, final = 0.032611 6.82135e-08 Final line search alpha, max atom move = 1 6.82135e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5984 | 2.5984 | 2.5984 | 0.0 | 81.44 Neigh | 0.025607 | 0.025607 | 0.025607 | 0.0 | 0.80 Comm | 0.072094 | 0.072094 | 0.072094 | 0.0 | 2.26 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.03 Other | | 0.4932 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1200598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200598 -10.843959 -10.843959 -0.53060473 2.6388371 -2.0185256 -2.2121257 -10.843959 0 1200600 -10.84396 -10.84396 -0.44643902 -0.67736947 -0.37704238 -0.2849052 -10.84396 0 1200700 -10.843967 -10.843967 -0.15184515 -0.055506599 -0.33848492 -0.061543924 -10.843967 0 1200800 -10.843968 -10.843968 0.024824475 -0.089941113 0.090295356 0.074119182 -10.843968 0 1200900 -10.843968 -10.843968 0.027310844 0.094376801 -0.011440888 -0.0010033813 -10.843968 0 1201000 -10.843968 -10.843968 0.027236579 0.024661187 -0.017255639 0.07430419 -10.843968 0 1201100 -10.843968 -10.843968 -0.010157687 -0.0065755848 -0.029053525 0.0051560497 -10.843968 0 1201200 -10.843968 -10.843968 -0.0080041218 -0.0032100288 -0.0064699788 -0.014332358 -10.843968 0 1201300 -10.843968 -10.843968 0.00066039556 0.0022390656 -9.0777224e-06 -0.0002488012 -10.843968 0 1201400 -10.843968 -10.843968 -3.2426918e-05 -0.00011603416 8.5729522e-05 -6.6976121e-05 -10.843968 0 1201500 -10.843968 -10.843968 -2.5295977e-06 9.5558723e-06 -9.2157177e-06 -7.9289476e-06 -10.843968 0 1201551 -10.843968 -10.843968 1.2087596e-05 -1.0208029e-05 4.527561e-05 1.1952068e-06 -10.843968 0 Loop time of 5.62252 on 1 procs for 953 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 = -10.8439592727 -10.8439678682 -10.8439678682 Force two-norm initial, final = 0.0107244 1.24005e-07 Force max component initial, final = 0.00692959 1.18898e-07 Final line search alpha, max atom move = 1 1.18898e-07 Iterations, force evaluations = 953 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5593 | 4.5593 | 4.5593 | 0.0 | 81.09 Neigh | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.40 Comm | 0.22863 | 0.22863 | 0.22863 | 0.0 | 4.07 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 0.03 Other | | 0.81 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1201551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201551 -10.841748 -10.841748 3.1881944 0.93371981 -0.84957711 9.4804404 -10.841748 0 1201600 -10.841799 -10.841799 -0.078432229 0.1068008 -0.35276917 0.01067169 -10.841799 0 1201700 -10.8418 -10.8418 0.022457682 -0.12531296 0.046085669 0.14660034 -10.8418 0 1201800 -10.8418 -10.8418 0.050767784 -0.00038413779 0.15804122 -0.0053537288 -10.8418 0 1201900 -10.8418 -10.8418 0.014655322 0.076738063 -0.022033931 -0.010738167 -10.8418 0 1202000 -10.8418 -10.8418 0.00053809013 0.0020643439 -0.0016315156 0.0011814421 -10.8418 0 1202100 -10.8418 -10.8418 -0.00078116971 -0.0017823223 0.0026613678 -0.0032225546 -10.8418 0 1202200 -10.8418 -10.8418 -0.00032051682 -0.00049931265 -0.00044960873 -1.2629086e-05 -10.8418 0 1202300 -10.8418 -10.8418 0.00091144066 0.0003134488 -0.00019284392 0.0026137171 -10.8418 0 1202400 -10.8418 -10.8418 0.00011603332 0.00017618419 0.0002019562 -3.0040419e-05 -10.8418 0 1202500 -10.8418 -10.8418 1.4715019e-05 1.1369389e-05 3.0959052e-05 1.8166143e-06 -10.8418 0 1202600 -10.8418 -10.8418 2.5599943e-05 2.8819796e-05 -1.5210904e-05 6.3190936e-05 -10.8418 0 1202618 -10.8418 -10.8418 3.9870783e-09 -1.4582007e-08 -5.9332306e-08 8.5875548e-08 -10.8418 0 Loop time of 6.28259 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8417479722 -10.8418004788 -10.8418004788 Force two-norm initial, final = 0.0258068 6.56009e-09 Force max component initial, final = 0.0248951 1.43811e-09 Final line search alpha, max atom move = 0.5 7.19053e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.003 | 5.003 | 5.003 | 0.0 | 79.63 Neigh | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.03 Comm | 0.22059 | 0.22059 | 0.22059 | 0.0 | 3.51 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.03 Other | | 1.054 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1202618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202618 -10.837117 -10.837117 6.4918583 -1.0382205 0.19875284 20.315043 -10.837117 0 1202700 -10.837327 -10.837327 -0.38224072 -0.56049521 -0.38975841 -0.19646854 -10.837327 0 1202800 -10.837328 -10.837328 0.0032910398 -0.020211321 0.034658038 -0.0045735981 -10.837328 0 1202900 -10.837329 -10.837329 -0.0050890181 0.067011924 -0.061705372 -0.020573606 -10.837329 0 1203000 -10.837329 -10.837329 0.0030247755 0.0038939972 0.0027449047 0.0024354245 -10.837329 0 1203100 -10.837329 -10.837329 0.00017448154 0.00017451925 0.00018941097 0.00015951438 -10.837329 0 1203200 -10.837329 -10.837329 1.6787996e-05 1.76572e-05 1.6772675e-05 1.5934112e-05 -10.837329 0 1203211 -10.837329 -10.837329 6.2690541e-05 9.606882e-05 0.00012686513 -3.4862328e-05 -10.837329 0 Loop time of 3.51868 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8371165636 -10.8373287135 -10.8373287135 Force two-norm initial, final = 0.0547691 4.2847e-07 Force max component initial, final = 0.0533523 3.33249e-07 Final line search alpha, max atom move = 1 3.33249e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 89.97 Neigh | 0.026674 | 0.026674 | 0.026674 | 0.0 | 0.76 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 3.38 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.61 Other | | 0.1856 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1203211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203211 -10.830846 -10.830846 8.943754 -2.7413677 1.0364586 28.536171 -10.830846 0 1203300 -10.831243 -10.831243 -0.041119637 0.28575587 0.033485019 -0.4425998 -10.831243 0 1203400 -10.831247 -10.831247 -0.0077195638 0.00020441398 -0.02907853 0.0057154245 -10.831247 0 1203462 -10.831247 -10.831247 2.3540848e-05 0.00050633263 -7.0089782e-05 -0.0003656203 -10.831247 0 Loop time of 1.598 on 1 procs for 251 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 = -10.830845995 -10.8312469266 -10.8312469266 Force two-norm initial, final = 0.0771823 2.21621e-06 Force max component initial, final = 0.0749607 1.33071e-06 Final line search alpha, max atom move = 1 1.33071e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 77.30 Neigh | 0.071985 | 0.071985 | 0.071985 | 0.0 | 4.50 Comm | 0.099939 | 0.099939 | 0.099939 | 0.0 | 6.25 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.03 Other | | 0.1903 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1203462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203462 -10.823833 -10.823833 10.471986 -3.722479 1.6689278 33.469508 -10.823833 0 1203500 -10.824337 -10.824337 1.4421296 0.87699713 2.1235119 1.3258799 -10.824337 0 1203600 -10.824363 -10.824363 0.17463878 -0.21332916 0.27827112 0.45897439 -10.824363 0 1203700 -10.824367 -10.824367 -0.16956823 -0.031111297 -0.67264217 0.19504876 -10.824367 0 1203800 -10.824368 -10.824368 -0.013262303 0.035550731 -0.022325336 -0.053012305 -10.824368 0 1203900 -10.824368 -10.824368 0.036063772 0.023272581 0.031821549 0.053097184 -10.824368 0 1204000 -10.824368 -10.824368 -0.014012542 -0.018502085 -0.0046378433 -0.018897696 -10.824368 0 1204100 -10.824368 -10.824368 0.00061869515 0.00086573479 -4.3070852e-05 0.0010334215 -10.824368 0 1204168 -10.824368 -10.824368 -6.4537519e-08 -1.2074838e-07 3.7274788e-08 -1.1013896e-07 -10.824368 0 Loop time of 4.28509 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8238333452 -10.8243679062 -10.8243679062 Force two-norm initial, final = 0.090672 2.48554e-08 Force max component initial, final = 0.0879492 6.30676e-09 Final line search alpha, max atom move = 0.5 3.15338e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 84.49 Neigh | 0.072073 | 0.072073 | 0.072073 | 0.0 | 1.68 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 4.13 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.03 Other | | 0.414 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204168 -10.816828 -10.816828 10.995663 -4.070974 2.0271038 35.030859 -10.816828 0 1204200 -10.817364 -10.817364 -0.55347503 -6.8061525 6.6994746 -1.5537473 -10.817364 0 1204300 -10.817402 -10.817402 -0.0076726891 -0.075285409 -0.10241374 0.15468108 -10.817402 0 1204400 -10.817402 -10.817402 0.10772761 0.17075212 0.081431202 0.070999514 -10.817402 0 1204500 -10.817402 -10.817402 -0.00036569806 0.00076752119 -0.00042041015 -0.0014442052 -10.817402 0 1204543 -10.817402 -10.817402 5.4823108e-08 -4.8529245e-06 1.270679e-05 -7.6893964e-06 -10.817402 0 Loop time of 2.30353 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8168283095 -10.8174023777 -10.8174023777 Force two-norm initial, final = 0.0949619 3.31769e-07 Force max component initial, final = 0.0920893 7.66048e-08 Final line search alpha, max atom move = 0.5 3.83024e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0238 | 2.0238 | 2.0238 | 0.0 | 87.86 Neigh | 0.069748 | 0.069748 | 0.069748 | 0.0 | 3.03 Comm | 0.071442 | 0.071442 | 0.071442 | 0.0 | 3.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.03 Other | | 0.1376 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1204543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204543 -10.82052 -10.82052 -4.5341326 -0.79004156 1.8897735 -14.70213 -10.82052 0 1204600 -10.820633 -10.820633 0.44815688 0.21287857 -0.71241582 1.8440079 -10.820633 0 1204700 -10.820639 -10.820639 -0.029439541 0.39165439 0.21078995 -0.69076297 -10.820639 0 1204800 -10.820639 -10.820639 -0.087237711 -0.056083165 -0.16788949 -0.037740475 -10.820639 0 1204900 -10.82064 -10.82064 0.0024972774 0.010298582 0.014008456 -0.016815206 -10.82064 0 1205000 -10.82064 -10.82064 0.019281364 0.026562588 0.013810619 0.017470885 -10.82064 0 1205100 -10.82064 -10.82064 3.9914161e-05 -1.9594189e-05 -1.1408661e-05 0.00015074533 -10.82064 0 1205200 -10.82064 -10.82064 -6.1023011e-07 -1.0093408e-06 6.650937e-07 -1.4864432e-06 -10.82064 0 1205250 -10.82064 -10.82064 9.2798077e-09 3.296939e-08 -8.6890538e-09 3.5590863e-09 -10.82064 0 Loop time of 4.23324 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.820520007 -10.8206399125 -10.8206399125 Force two-norm initial, final = 0.0399521 1.76867e-09 Force max component initial, final = 0.0386661 4.1529e-10 Final line search alpha, max atom move = 0.5 2.07645e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4324 | 3.4324 | 3.4324 | 0.0 | 81.08 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 0.66 Comm | 0.16358 | 0.16358 | 0.16358 | 0.0 | 3.86 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.042197 | 0.042197 | 0.042197 | 0.0 | 1.00 Other | | 0.567 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205250 -10.813743 -10.813743 10.15474 -4.5651064 2.6274404 32.401887 -10.813743 0 1205300 -10.814221 -10.814221 -0.36695761 -0.58625708 -0.27931073 -0.23530503 -10.814221 0 1205400 -10.814238 -10.814238 0.060818942 0.035764926 -0.025998862 0.17269076 -10.814238 0 1205500 -10.814238 -10.814238 0.0035296043 0.0057332109 0.0033242324 0.0015313695 -10.814238 0 1205600 -10.814238 -10.814238 -1.4737611e-05 1.0538151e-05 0.0002007472 -0.00025549818 -10.814238 0 1205606 -10.814238 -10.814238 1.5622283e-06 1.5172914e-06 1.9185351e-06 1.2508583e-06 -10.814238 0 Loop time of 2.17016 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8137426023 -10.8142378269 -10.8142378269 Force two-norm initial, final = 0.0882314 3.77465e-07 Force max component initial, final = 0.0851984 6.82826e-08 Final line search alpha, max atom move = 0.5 3.41413e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 72.90 Neigh | 0.047149 | 0.047149 | 0.047149 | 0.0 | 2.17 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 4.93 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.95 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.4127 | | | 19.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1205606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205606 -10.808069 -10.808069 9.3408372 -4.4355765 2.4916542 29.966434 -10.808069 0 1205700 -10.808482 -10.808482 -0.77812695 0.66826004 -2.7167918 -0.28584908 -10.808482 0 1205800 -10.808491 -10.808491 0.021228745 -0.0616686 0.099459729 0.025895105 -10.808491 0 1205900 -10.808491 -10.808491 -0.011164429 -0.0085521547 -0.026495795 0.001554663 -10.808491 0 1206000 -10.808491 -10.808491 -0.00051994262 -0.00032935692 -0.00070346031 -0.00052701063 -10.808491 0 1206012 -10.808491 -10.808491 0.000129425 0.0001941437 6.6284326e-05 0.00012784698 -10.808491 0 Loop time of 2.49762 on 1 procs for 406 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 = -10.8080691932 -10.8084906674 -10.8084906674 Force two-norm initial, final = 0.081666 7.53578e-07 Force max component initial, final = 0.0788279 5.10961e-07 Final line search alpha, max atom move = 1 5.10961e-07 Iterations, force evaluations = 406 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0698 | 2.0698 | 2.0698 | 0.0 | 82.87 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 6.13 Comm | 0.056111 | 0.056111 | 0.056111 | 0.0 | 2.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.03 Other | | 0.2178 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1206012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206012 -10.803298 -10.803298 8.0785532 -3.9700812 2.1608159 26.044925 -10.803298 0 1206100 -10.80361 -10.80361 0.52073794 0.60835903 0.36154577 0.59230902 -10.80361 0 1206200 -10.803613 -10.803613 0.036108253 0.16788487 0.0055849017 -0.065145017 -10.803613 0 1206300 -10.803615 -10.803615 0.046385598 0.10678189 -0.12412799 0.15650289 -10.803615 0 1206400 -10.803618 -10.803618 -0.055634967 -0.088198616 -0.16226392 0.08355763 -10.803618 0 1206500 -10.803618 -10.803618 0.0073171817 0.015610505 0.012240607 -0.0058995664 -10.803618 0 1206600 -10.803618 -10.803618 0.00013616492 0.0001182688 0.00029595365 -5.7276883e-06 -10.803618 0 1206700 -10.803618 -10.803618 2.7997934e-05 5.7102964e-05 7.4940299e-05 -4.8049462e-05 -10.803618 0 1206721 -10.803618 -10.803618 1.8694741e-08 5.5576598e-07 2.3247074e-06 -2.8243891e-06 -10.803618 0 Loop time of 4.24006 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8032982985 -10.8036181801 -10.8036181801 Force two-norm initial, final = 0.0710156 5.08219e-08 Force max component initial, final = 0.0685403 1.06103e-08 Final line search alpha, max atom move = 0.5 5.30514e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3373 | 3.3373 | 3.3373 | 0.0 | 78.71 Neigh | 0.068685 | 0.068685 | 0.068685 | 0.0 | 1.62 Comm | 0.26522 | 0.26522 | 0.26522 | 0.0 | 6.26 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.51 Other | | 0.5468 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206721 -10.799479 -10.799479 6.3859056 -3.5170161 1.7031595 20.971573 -10.799479 0 1206800 -10.799688 -10.799688 0.055184487 -0.0049455553 -0.04363798 0.214137 -10.799688 0 1206900 -10.79969 -10.79969 0.048116063 0.15556985 0.052186803 -0.063408464 -10.79969 0 1207000 -10.799691 -10.799691 0.12832 0.20632869 0.11080983 0.067821472 -10.799691 0 1207100 -10.799691 -10.799691 -0.0025226748 -0.0016532788 0.057279472 -0.063194218 -10.799691 0 1207200 -10.799691 -10.799691 0.015659227 0.021543278 0.03734742 -0.011913017 -10.799691 0 1207300 -10.799691 -10.799691 -0.0042570294 0.023649955 -0.017874147 -0.018546896 -10.799691 0 1207400 -10.799691 -10.799691 0.0010540413 -0.0031347533 0.011013921 -0.0047170435 -10.799691 0 1207500 -10.799691 -10.799691 0.012338687 0.0086135935 -0.0076450801 0.036047547 -10.799691 0 1207600 -10.799691 -10.799691 0.0012272241 0.0010760609 0.0014901643 0.0011154472 -10.799691 0 1207700 -10.799691 -10.799691 -1.6515894e-05 0.0006319096 0.00012308006 -0.00080453735 -10.799691 0 1207800 -10.799691 -10.799691 -8.0555235e-07 2.9450858e-05 -5.1435005e-05 1.956749e-05 -10.799691 0 1207803 -10.799691 -10.799691 3.2596363e-06 2.983779e-06 3.6441666e-06 3.1509633e-06 -10.799691 0 Loop time of 6.45813 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7994785764 -10.7996914798 -10.7996914798 Force two-norm initial, final = 0.0573364 2.00564e-08 Force max component initial, final = 0.0552094 9.59602e-09 Final line search alpha, max atom move = 0.5 4.79801e-09 Iterations, force evaluations = 1082 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6377 | 5.6377 | 5.6377 | 0.0 | 87.30 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.35 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 3.05 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.03 Other | | 0.5985 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 1207803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207803 -10.796579 -10.796579 4.5929229 -2.9871336 1.2498648 15.516038 -10.796579 0 1207900 -10.7967 -10.7967 0.12631525 0.24243348 0.043850983 0.092661282 -10.7967 0 1208000 -10.7967 -10.7967 0.0034391716 0.010615296 0.0012343245 -0.0015321062 -10.7967 0 1208100 -10.7967 -10.7967 0.00063611244 -0.0016716728 0.0011046788 0.0024753313 -10.7967 0 1208168 -10.7967 -10.7967 5.8719451e-07 1.265632e-05 -2.5539756e-05 1.4645019e-05 -10.7967 0 Loop time of 2.21582 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7965785243 -10.7967003824 -10.7967003824 Force two-norm initial, final = 0.0426419 5.97195e-07 Force max component initial, final = 0.0408595 1.60743e-07 Final line search alpha, max atom move = 0.5 8.03714e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 88.30 Neigh | 0.027814 | 0.027814 | 0.027814 | 0.0 | 1.26 Comm | 0.053932 | 0.053932 | 0.053932 | 0.0 | 2.43 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.1765 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 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 : 1208168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208168 -10.794578 -10.794578 2.8953123 -2.3186479 0.73388429 10.270701 -10.794578 0 1208200 -10.794631 -10.794631 -0.37923333 -0.22013814 -0.080506341 -0.83705551 -10.794631 0 1208300 -10.794634 -10.794634 0.089799338 0.39807437 0.00055574704 -0.12923211 -10.794634 0 1208400 -10.794635 -10.794635 -0.032259759 -0.013937132 -0.05781481 -0.025027335 -10.794635 0 1208500 -10.794635 -10.794635 0.074197033 0.034397942 0.072012445 0.11618071 -10.794635 0 1208600 -10.794635 -10.794635 0.018657403 0.028601099 0.0079834793 0.01938763 -10.794635 0 1208700 -10.794635 -10.794635 -0.015006504 -0.012355034 -0.021479702 -0.011184776 -10.794635 0 1208800 -10.794635 -10.794635 0.016884676 0.014604613 0.019250175 0.016799238 -10.794635 0 1208900 -10.794635 -10.794635 0.00018917446 -0.00026251302 -0.00049715237 0.0013271888 -10.794635 0 1209000 -10.794635 -10.794635 0.0025529988 0.0026494718 0.0027033163 0.0023062083 -10.794635 0 1209100 -10.794635 -10.794635 -2.2325362e-06 3.0357171e-06 2.4439299e-06 -1.2177256e-05 -10.794635 0 1209194 -10.794635 -10.794635 5.014969e-06 1.0015546e-05 1.1109088e-05 -6.0797273e-06 -10.794635 0 Loop time of 6.12975 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.794578464 -10.79463499 -10.79463499 Force two-norm initial, final = 0.028428 4.27514e-08 Force max component initial, final = 0.0270526 2.92645e-08 Final line search alpha, max atom move = 1 2.92645e-08 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2873 | 5.2873 | 5.2873 | 0.0 | 86.26 Neigh | 0.0042453 | 0.0042453 | 0.0042453 | 0.0 | 0.07 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 2.18 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.03863 | 0.03863 | 0.03863 | 0.0 | 0.63 Other | | 0.6656 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1209194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209194 -10.793491 -10.793491 1.4235165 -1.3424921 0.3144583 5.2985834 -10.793491 0 1209200 -10.793502 -10.793502 0.35185843 0.62115234 0.48290036 -0.048477408 -10.793502 0 1209300 -10.793507 -10.793507 -0.023889533 0.054590956 -0.05875637 -0.067503185 -10.793507 0 1209400 -10.793508 -10.793508 0.0023873661 -0.024835248 0.0049207465 0.0270766 -10.793508 0 1209500 -10.793508 -10.793508 0.013446708 0.029862217 0.0069933792 0.0034845265 -10.793508 0 1209600 -10.793508 -10.793508 -0.0011367769 0.0012682169 -0.00017251019 -0.0045060375 -10.793508 0 1209700 -10.793508 -10.793508 0.010806014 0.0062000979 0.016205214 0.010012729 -10.793508 0 1209800 -10.793508 -10.793508 -0.00020173675 -0.00025776263 -0.00068599615 0.00033854853 -10.793508 0 1209900 -10.793508 -10.793508 -3.9339834e-06 -2.7261995e-06 -4.3294769e-06 -4.7462739e-06 -10.793508 0 Loop time of 4.1935 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7934907747 -10.7935076763 -10.7935076763 Force two-norm initial, final = 0.0147896 3.49133e-07 Force max component initial, final = 0.0139583 8.70518e-08 Final line search alpha, max atom move = 0.5 4.35259e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7827 | 3.7827 | 3.7827 | 0.0 | 90.20 Neigh | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.53 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 1.06 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.52 Other | | 0.3218 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 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 : 1209900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209900 -10.793331 -10.793331 0.027274389 -0.36409389 -0.016624395 0.46254145 -10.793331 0 1210000 -10.793332 -10.793332 0.002961802 -0.042774381 0.032579294 0.019080493 -10.793332 0 1210100 -10.793332 -10.793332 -0.030666191 -0.036541148 -0.029627168 -0.025830257 -10.793332 0 1210200 -10.793332 -10.793332 -0.00042740486 0.01659997 -0.012896756 -0.0049854291 -10.793332 0 1210300 -10.793332 -10.793332 -0.00012639996 0.00034837032 -0.00066860709 -5.8963118e-05 -10.793332 0 1210400 -10.793332 -10.793332 -1.6358516e-05 -2.330078e-06 -3.4326458e-05 -1.2419012e-05 -10.793332 0 1210500 -10.793332 -10.793332 -1.1685569e-06 -8.0340918e-07 -1.577624e-06 -1.1246376e-06 -10.793332 0 1210518 -10.793332 -10.793332 9.6024611e-07 -1.5266732e-06 4.0130326e-06 3.9437896e-07 -10.793332 0 Loop time of 3.66861 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7933306394 -10.7933319032 -10.7933319032 Force two-norm initial, final = 0.001803 1.1398e-08 Force max component initial, final = 0.00121859 1.05725e-08 Final line search alpha, max atom move = 1 1.05725e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1659 | 3.1659 | 3.1659 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 3.80 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.03 Other | | 0.3619 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210518 -10.7941 -10.7941 -1.354173 0.50013325 -0.32704315 -4.2356092 -10.7941 0 1210600 -10.794109 -10.794109 -0.054122367 0.13054506 -0.2878002 -0.0051119576 -10.794109 0 1210700 -10.794109 -10.794109 0.00020765522 0.0021617148 -0.0014754533 -6.3295853e-05 -10.794109 0 1210800 -10.794109 -10.794109 -0.00030601318 -0.00046856425 -6.8960599e-05 -0.00038051469 -10.794109 0 1210888 -10.794109 -10.794109 -1.5642012e-06 -1.1045379e-05 7.8388363e-06 -1.4860614e-06 -10.794109 0 Loop time of 2.21597 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7941002045 -10.7941091054 -10.7941091054 Force two-norm initial, final = 0.0114803 5.02898e-08 Force max component initial, final = 0.011159 2.90976e-08 Final line search alpha, max atom move = 0.5 1.45488e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7296 | 1.7296 | 1.7296 | 0.0 | 78.05 Neigh | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.09 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 5.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.3523 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1210888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210888 -10.795782 -10.795782 -2.6750592 1.4688398 -0.68508122 -8.8089363 -10.795782 0 1210900 -10.795813 -10.795813 -0.46261576 1.5795826 -1.2838598 -1.6835701 -10.795813 0 1211000 -10.79582 -10.79582 0.0016337496 0.020502006 -0.0059858222 -0.0096149353 -10.79582 0 1211100 -10.795821 -10.795821 -3.8243994e-05 -0.0038046875 0.0010167658 0.0026731897 -10.795821 0 1211200 -10.795821 -10.795821 0.011297511 0.015085328 0.027453489 -0.0086462847 -10.795821 0 1211284 -10.795821 -10.795821 0.0007301378 0.00070286131 0.00042823851 0.0010593136 -10.795821 0 Loop time of 2.37906 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 = -10.7957815342 -10.7958205384 -10.7958205384 Force two-norm initial, final = 0.0240492 4.22425e-06 Force max component initial, final = 0.0232061 2.79065e-06 Final line search alpha, max atom move = 1 2.79065e-06 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1408 | 2.1408 | 2.1408 | 0.0 | 89.99 Neigh | 0.02357 | 0.02357 | 0.02357 | 0.0 | 0.99 Comm | 0.034081 | 0.034081 | 0.034081 | 0.0 | 1.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.1797 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1211284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211284 -10.798362 -10.798362 -4.1133496 2.1880098 -1.1425037 -13.385555 -10.798362 0 1211300 -10.798436 -10.798436 1.3328759 2.4736805 2.7704885 -1.2455411 -10.798436 0 1211400 -10.79845 -10.79845 -0.17126392 0.27688183 -0.45608728 -0.3345863 -10.79845 0 1211500 -10.798453 -10.798453 -0.02037918 -0.3711917 -0.027192801 0.33724696 -10.798453 0 1211600 -10.798453 -10.798453 -0.021544424 -0.06179916 0.11902983 -0.12186394 -10.798453 0 1211700 -10.798453 -10.798453 -2.8321726e-05 -0.003062598 -0.0032400055 0.0062176384 -10.798453 0 1211800 -10.798453 -10.798453 -0.00059622477 -0.0013459945 -0.0015009652 0.0010582854 -10.798453 0 1211900 -10.798453 -10.798453 -0.0004942938 -0.00094458792 -0.00091386021 0.00037556673 -10.798453 0 1211988 -10.798453 -10.798453 -5.0383942e-06 -1.3870323e-06 -1.5665662e-06 -1.2161584e-05 -10.798453 0 Loop time of 4.22257 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7983617917 -10.7984534338 -10.7984534338 Force two-norm initial, final = 0.036554 8.78095e-08 Force max component initial, final = 0.035258 3.20342e-08 Final line search alpha, max atom move = 0.5 1.60171e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6293 | 3.6293 | 3.6293 | 0.0 | 85.95 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 0.58 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 2.89 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.03 Other | | 0.4447 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1211988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211988 -10.801842 -10.801842 -5.4854469 2.8543414 -1.5501481 -17.760534 -10.801842 0 1212000 -10.801972 -10.801972 -0.6917959 -0.59019831 -1.0200964 -0.46509303 -10.801972 0 1212100 -10.802005 -10.802005 -0.3613003 -0.17396937 -0.44413699 -0.46579454 -10.802005 0 1212200 -10.802005 -10.802005 0.0022118424 0.0046602481 -0.081984384 0.083959663 -10.802005 0 1212300 -10.802006 -10.802006 -0.012023929 -0.027421257 -0.11346317 0.10481264 -10.802006 0 1212400 -10.802006 -10.802006 -0.020478321 -0.014974489 -0.027255941 -0.019204532 -10.802006 0 1212500 -10.802006 -10.802006 0.00036475518 0.00032869492 0.00026300155 0.00050256908 -10.802006 0 1212594 -10.802006 -10.802006 -3.6198415e-06 1.5894476e-06 1.4206253e-06 -1.3869597e-05 -10.802006 0 Loop time of 3.65778 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 = -10.8018416258 -10.8020057084 -10.8020057084 Force two-norm initial, final = 0.0484931 5.77233e-08 Force max component initial, final = 0.0467723 3.65259e-08 Final line search alpha, max atom move = 1 3.65259e-08 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0819 | 3.0819 | 3.0819 | 0.0 | 84.26 Neigh | 0.069586 | 0.069586 | 0.069586 | 0.0 | 1.90 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 3.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.03 Other | | 0.3651 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1212594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212594 -10.806231 -10.806231 -6.7338782 3.4591961 -1.8799402 -21.78089 -10.806231 0 1212600 -10.806398 -10.806398 -2.6409536 -2.711778 -1.5999357 -3.611147 -10.806398 0 1212700 -10.806474 -10.806474 0.37913643 0.23737004 0.20094201 0.69909725 -10.806474 0 1212800 -10.80648 -10.80648 0.014792119 0.044566285 -0.049716647 0.04952672 -10.80648 0 1212900 -10.806483 -10.806483 -0.098071583 -0.046728021 -0.11178082 -0.13570591 -10.806483 0 1213000 -10.806483 -10.806483 0.0033985161 0.028445659 0.0073847919 -0.025634903 -10.806483 0 1213100 -10.806483 -10.806483 -3.9344429e-07 -0.00040396568 2.2867751e-05 0.0003799176 -10.806483 0 1213200 -10.806483 -10.806483 0.00022577647 0.00031389753 0.00029109995 7.2331928e-05 -10.806483 0 1213300 -10.806483 -10.806483 0.00011138423 0.0001159619 0.00011448262 0.00010370816 -10.806483 0 1213400 -10.806483 -10.806483 3.1237638e-06 1.7842259e-06 8.8752987e-06 -1.2882332e-06 -10.806483 0 1213410 -10.806483 -10.806483 8.6933796e-06 -3.5017939e-06 1.304332e-05 1.6538612e-05 -10.806483 0 Loop time of 4.92015 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 = -10.8062314781 -10.8064830277 -10.8064830277 Force two-norm initial, final = 0.0594553 5.77836e-08 Force max component initial, final = 0.0573443 4.35433e-08 Final line search alpha, max atom move = 1 4.35433e-08 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1752 | 4.1752 | 4.1752 | 0.0 | 84.86 Neigh | 0.08709 | 0.08709 | 0.08709 | 0.0 | 1.77 Comm | 0.18768 | 0.18768 | 0.18768 | 0.0 | 3.81 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.034135 | 0.034135 | 0.034135 | 0.0 | 0.69 Other | | 0.4358 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1213410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213410 -10.811507 -10.811507 -7.904979 3.8177047 -2.1961714 -25.33647 -10.811507 0 1213500 -10.811848 -10.811848 -0.6153821 -0.62710497 -0.74233457 -0.47670676 -10.811848 0 1213600 -10.811853 -10.811853 -0.028157494 -0.086352882 -0.005883429 0.0077638294 -10.811853 0 1213700 -10.811853 -10.811853 -0.0064746627 0.00068320971 -0.0023859128 -0.017721285 -10.811853 0 1213800 -10.811853 -10.811853 -0.00014051071 -0.00049422772 0.00037238434 -0.00029968876 -10.811853 0 1213900 -10.811853 -10.811853 -2.9005068e-05 -5.9348516e-06 -4.5082017e-05 -3.5998337e-05 -10.811853 0 1213945 -10.811853 -10.811853 1.2546665e-06 -2.7015983e-06 4.9973695e-06 1.4682285e-06 -10.811853 0 Loop time of 3.25101 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 = -10.8115071793 -10.8118526757 -10.8118526757 Force two-norm initial, final = 0.0690855 2.07168e-08 Force max component initial, final = 0.0666833 1.31484e-08 Final line search alpha, max atom move = 1 1.31484e-08 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6711 | 2.6711 | 2.6711 | 0.0 | 82.16 Neigh | 0.051408 | 0.051408 | 0.051408 | 0.0 | 1.58 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 3.10 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.03 Other | | 0.4266 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1213945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213945 -10.817547 -10.817547 -8.7706923 3.9082838 -2.3319197 -27.888441 -10.817547 0 1214000 -10.81796 -10.81796 -4.3780748 -5.378414 -5.430466 -2.3253444 -10.81796 0 1214100 -10.817972 -10.817972 0.13637799 0.11891116 0.035905038 0.25431778 -10.817972 0 1214200 -10.817973 -10.817973 0.11391808 0.039447628 0.25161099 0.050695621 -10.817973 0 1214300 -10.817973 -10.817973 -0.034229116 -0.019218067 -0.039511292 -0.043957989 -10.817973 0 1214400 -10.817973 -10.817973 0.0049249991 -8.2268913e-05 0.010649173 0.0042080933 -10.817973 0 1214500 -10.817973 -10.817973 0.005808078 0.0061608561 -0.00082020362 0.012083582 -10.817973 0 1214575 -10.817973 -10.817973 0.00073024766 0.0015926808 0.00047679436 0.00012126781 -10.817973 0 Loop time of 3.85822 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8175474523 -10.8179727914 -10.8179727914 Force two-norm initial, final = 0.0759343 5.9937e-06 Force max component initial, final = 0.0733718 4.188e-06 Final line search alpha, max atom move = 1 4.188e-06 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2526 | 3.2526 | 3.2526 | 0.0 | 84.30 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 3.28 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 3.14 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.03 Other | | 0.3567 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 23 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214575 -10.824067 -10.824067 -9.1141476 3.8463175 -2.2710235 -28.917737 -10.824067 0 1214600 -10.824489 -10.824489 -1.1747506 -5.7864602 -1.2050516 3.46726 -10.824489 0 1214700 -10.824533 -10.824533 0.077571027 0.07325131 0.008678247 0.15078352 -10.824533 0 1214800 -10.824533 -10.824533 -0.032164491 -0.1419027 -0.039115649 0.084524876 -10.824533 0 1214900 -10.824533 -10.824533 -0.006985632 -0.0028364422 -0.0069250385 -0.011195415 -10.824533 0 1215000 -10.824533 -10.824533 9.5424655e-05 0.00055025002 -0.00043543976 0.0001714637 -10.824533 0 1215100 -10.824533 -10.824533 0.00014298639 0.00041470916 -0.00014882465 0.00016307464 -10.824533 0 1215200 -10.824533 -10.824533 2.589648e-05 3.5987859e-05 3.8585477e-05 3.1161057e-06 -10.824533 0 1215286 -10.824533 -10.824533 -1.1502254e-07 -4.275031e-06 1.3722489e-05 -9.792526e-06 -10.824533 0 Loop time of 4.30708 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8240669972 -10.824532819 -10.824532819 Force two-norm initial, final = 0.0786664 7.18777e-08 Force max component initial, final = 0.0760486 3.60758e-08 Final line search alpha, max atom move = 0.5 1.80379e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6009 | 3.6009 | 3.6009 | 0.0 | 83.60 Neigh | 0.075117 | 0.075117 | 0.075117 | 0.0 | 1.74 Comm | 0.086679 | 0.086679 | 0.086679 | 0.0 | 2.01 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.48 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.51 Other | | 0.502 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1215286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215286 -10.830598 -10.830598 -8.726109 3.7886848 -2.0117718 -27.95524 -10.830598 0 1215300 -10.830957 -10.830957 0.00052839161 -2.3539313 1.4586508 0.89686572 -10.830957 0 1215400 -10.83104 -10.83104 0.13845557 0.21515037 0.10136978 0.098846554 -10.83104 0 1215500 -10.83104 -10.83104 -0.087905258 -0.17984216 0.011364274 -0.095237891 -10.83104 0 1215600 -10.83104 -10.83104 -0.007535165 -0.0028108922 -0.014125354 -0.005669249 -10.83104 0 1215700 -10.83104 -10.83104 0.0025855538 0.0025756899 0.0016076412 0.0035733303 -10.83104 0 1215800 -10.83104 -10.83104 0.00021613508 0.00028040151 0.00025845327 0.00010955047 -10.83104 0 1215900 -10.83104 -10.83104 1.1448937e-05 3.811842e-05 2.9778039e-05 -3.3549647e-05 -10.83104 0 Loop time of 3.73622 on 1 procs for 614 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 = -10.8305975928 -10.8310401694 -10.8310401694 Force two-norm initial, final = 0.0760678 3.19537e-07 Force max component initial, final = 0.0734873 1.0015e-07 Final line search alpha, max atom move = 1 1.0015e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.186 | 3.186 | 3.186 | 0.0 | 85.27 Neigh | 0.092024 | 0.092024 | 0.092024 | 0.0 | 2.46 Comm | 0.10355 | 0.10355 | 0.10355 | 0.0 | 2.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.03 Other | | 0.3533 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1215900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215900 -10.836475 -10.836475 -7.5760967 3.2892448 -1.5439671 -24.473568 -10.836475 0 1216000 -10.836816 -10.836816 0.38349007 0.31258693 0.35045819 0.48742508 -10.836816 0 1216100 -10.836819 -10.836819 0.18215827 0.0053384049 0.42160367 0.11953274 -10.836819 0 1216200 -10.836819 -10.836819 0.0069202381 0.012089868 0.004951832 0.0037190142 -10.836819 0 1216300 -10.836819 -10.836819 0.025753237 0.022885765 0.033787477 0.02058647 -10.836819 0 1216400 -10.836819 -10.836819 0.0010721824 0.0023315203 0.0001914959 0.00069353105 -10.836819 0 1216455 -10.836819 -10.836819 7.412232e-05 0.00016890842 1.8353704e-05 3.5104835e-05 -10.836819 0 Loop time of 3.3915 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8364752271 -10.8368188156 -10.8368188156 Force two-norm initial, final = 0.0665758 4.59709e-07 Force max component initial, final = 0.0643106 4.4364e-07 Final line search alpha, max atom move = 1 4.4364e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9067 | 2.9067 | 2.9067 | 0.0 | 85.70 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 1.01 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 3.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.03 Other | | 0.3476 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1216455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216455 -10.840889 -10.840889 -5.5799007 2.2015363 -0.87211307 -18.069125 -10.840889 0 1216500 -10.841066 -10.841066 -0.046389036 -0.20461722 -0.39143105 0.45688116 -10.841066 0 1216600 -10.841077 -10.841077 -0.13101305 -0.15985938 0.42441234 -0.65759209 -10.841077 0 1216700 -10.841079 -10.841079 0.15809431 0.11685353 0.091641176 0.26578821 -10.841079 0 1216800 -10.841079 -10.841079 -0.036201102 0.05910291 -0.04194881 -0.12575741 -10.841079 0 1216900 -10.841079 -10.841079 -0.024657859 -0.035948364 -0.058591592 0.020566379 -10.841079 0 1217000 -10.841079 -10.841079 -4.9331536e-05 -7.9963764e-05 1.3623692e-05 -8.1654535e-05 -10.841079 0 1217022 -10.841079 -10.841079 -4.0398668e-06 -1.787612e-06 -3.4742891e-06 -6.8576995e-06 -10.841079 0 Loop time of 3.43767 on 1 procs for 567 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 = -10.8408893869 -10.8410792245 -10.8410792245 Force two-norm initial, final = 0.049072 3.2807e-08 Force max component initial, final = 0.0474664 1.80161e-08 Final line search alpha, max atom move = 1 1.80161e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9306 | 2.9306 | 2.9306 | 0.0 | 85.25 Neigh | 0.072023 | 0.072023 | 0.072023 | 0.0 | 2.10 Comm | 0.13828 | 0.13828 | 0.13828 | 0.0 | 4.02 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.03 Other | | 0.2955 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217022 -10.843063 -10.843063 -2.8019854 0.51985946 -0.081815723 -8.844 -10.843063 0 1217100 -10.843112 -10.843112 0.072789195 0.3656164 -0.20820776 0.060958943 -10.843112 0 1217200 -10.843113 -10.843113 0.054660184 -0.014857296 0.10524055 0.073597302 -10.843113 0 1217300 -10.843113 -10.843113 -0.11062657 -0.15873897 -0.092662044 -0.080478683 -10.843113 0 1217400 -10.843113 -10.843113 0.044790689 0.07756089 0.01072444 0.046086737 -10.843113 0 1217500 -10.843113 -10.843113 0.002977806 -0.00016762577 0.0019269777 0.0071740662 -10.843113 0 1217600 -10.843113 -10.843113 2.2462924e-06 -5.0753713e-06 -3.741109e-05 4.9225338e-05 -10.843113 0 1217700 -10.843113 -10.843113 -1.0264429e-05 -3.9509087e-06 -3.5524254e-05 8.6818748e-06 -10.843113 0 1217708 -10.843113 -10.843113 1.3931887e-05 4.8357031e-06 1.3320021e-05 2.3639936e-05 -10.843113 0 Loop time of 4.14404 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8430630679 -10.8431127152 -10.8431127152 Force two-norm initial, final = 0.0239345 7.31701e-08 Force max component initial, final = 0.0232274 6.20891e-08 Final line search alpha, max atom move = 1 6.20891e-08 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.599 | 3.599 | 3.599 | 0.0 | 86.85 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.08 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 1.06 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.03 Other | | 0.4962 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217708 -10.842549 -10.842549 0.5539208 -1.406917 0.85806233 2.2106171 -10.842549 0 1217800 -10.842557 -10.842557 0.025852603 0.067357705 -0.031524141 0.041724246 -10.842557 0 1217900 -10.842558 -10.842558 0.071016502 -0.0063348477 0.03312774 0.18625661 -10.842558 0 1218000 -10.842558 -10.842558 0.00043180174 -0.00036760491 0.0013031203 0.00035988982 -10.842558 0 1218100 -10.842558 -10.842558 0.00087927383 -0.0010206932 0.0018525517 0.0018059629 -10.842558 0 1218143 -10.842558 -10.842558 3.24405e-05 6.9206984e-05 4.0251528e-05 -1.2137013e-05 -10.842558 0 Loop time of 2.59124 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8425494416 -10.8425575287 -10.8425575287 Force two-norm initial, final = 0.0075871 4.40539e-07 Force max component initial, final = 0.00580522 1.81753e-07 Final line search alpha, max atom move = 0.5 9.08767e-08 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2801 | 2.2801 | 2.2801 | 0.0 | 87.99 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.58 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.03 Other | | 0.2942 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218143 -10.839472 -10.839472 3.9920017 -3.1217801 1.9357173 13.162068 -10.839472 0 1218200 -10.839563 -10.839563 -0.051073149 -0.054562766 0.5205037 -0.61916038 -10.839563 0 1218300 -10.839565 -10.839565 0.019891384 -0.12135749 0.22260548 -0.041573837 -10.839565 0 1218400 -10.839566 -10.839566 0.073164602 0.17063278 0.012261016 0.036600008 -10.839566 0 1218500 -10.839566 -10.839566 -0.0020008037 -0.050511211 0.11989728 -0.075388483 -10.839566 0 1218600 -10.839566 -10.839566 -0.0032701526 -0.001854112 -0.00090683596 -0.0070495097 -10.839566 0 1218700 -10.839566 -10.839566 -0.00049051254 -6.833208e-05 0.00016704134 -0.0015702469 -10.839566 0 1218800 -10.839566 -10.839566 -5.939945e-05 0.00015086957 3.1998234e-05 -0.00036106616 -10.839566 0 1218900 -10.839566 -10.839566 -1.4107988e-07 -1.6560284e-07 -1.1412196e-06 8.8358284e-07 -10.839566 0 1218983 -10.839566 -10.839566 2.9657978e-07 1.2222852e-07 2.8160148e-07 4.8590934e-07 -10.839566 0 Loop time of 5.0437 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8394717288 -10.839566163 -10.839566163 Force two-norm initial, final = 0.0367468 1.6571e-09 Force max component initial, final = 0.0345652 1.27598e-09 Final line search alpha, max atom move = 1 1.27598e-09 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3886 | 4.3886 | 4.3886 | 0.0 | 87.01 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.04 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 2.20 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.44 Other | | 0.52 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218983 -10.834487 -10.834487 6.8217849 -4.393528 2.8433878 22.015495 -10.834487 0 1219000 -10.834706 -10.834706 0.14495681 0.30045943 0.35838302 -0.22397202 -10.834706 0 1219100 -10.834735 -10.834735 0.028695484 -0.0079310254 0.019778347 0.07423913 -10.834735 0 1219200 -10.834735 -10.834735 -0.097850696 -0.093667999 -0.18727165 -0.012612437 -10.834735 0 1219300 -10.834735 -10.834735 0.00033398943 0.00039697118 0.0034265271 -0.00282153 -10.834735 0 1219400 -10.834735 -10.834735 0.0021947758 0.00019824791 0.0038153474 0.0025707321 -10.834735 0 1219464 -10.834735 -10.834735 -1.0649848e-06 -3.6124784e-06 -5.0573722e-06 5.4748962e-06 -10.834735 0 Loop time of 2.92488 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8344868826 -10.8347354822 -10.8347354822 Force two-norm initial, final = 0.0608391 3.0859e-08 Force max component initial, final = 0.057824 1.43787e-08 Final line search alpha, max atom move = 0.5 7.18937e-09 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5381 | 2.5381 | 2.5381 | 0.0 | 86.78 Neigh | 0.065564 | 0.065564 | 0.065564 | 0.0 | 2.24 Comm | 0.057973 | 0.057973 | 0.057973 | 0.0 | 1.98 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.03 Other | | 0.262 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1219464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219464 -10.828478 -10.828478 8.6754784 -5.0419928 3.3959226 27.672505 -10.828478 0 1219500 -10.828835 -10.828835 0.16161399 0.085973103 0.23373482 0.16513406 -10.828835 0 1219600 -10.828856 -10.828856 -0.11733674 -0.37623446 -0.094630255 0.11885448 -10.828856 0 1219700 -10.828857 -10.828857 -0.082982195 0.19465047 -0.081187835 -0.36240922 -10.828857 0 1219800 -10.828858 -10.828858 -0.028946804 -0.13338985 -0.030568563 0.077117998 -10.828858 0 1219900 -10.828858 -10.828858 0.022458342 0.015858103 0.015729799 0.035787124 -10.828858 0 1220000 -10.828858 -10.828858 5.0262806e-05 9.9311943e-05 0.00011152959 -6.0053115e-05 -10.828858 0 1220100 -10.828858 -10.828858 -5.6617941e-05 -3.2586307e-05 0.00015901871 -0.00029628623 -10.828858 0 1220200 -10.828858 -10.828858 9.1625795e-07 7.3059721e-07 1.241644e-06 7.7653261e-07 -10.828858 0 Loop time of 4.47866 on 1 procs for 736 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8284777722 -10.8288579452 -10.8288579452 Force two-norm initial, final = 0.0761667 5.49898e-09 Force max component initial, final = 0.0727011 3.26284e-09 Final line search alpha, max atom move = 0.5 1.63142e-09 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7607 | 3.7607 | 3.7607 | 0.0 | 83.97 Neigh | 0.086277 | 0.086277 | 0.086277 | 0.0 | 1.93 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 3.96 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.03 Other | | 0.4529 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1220200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220200 -10.822235 -10.822235 9.4201152 -5.2037065 3.5494559 29.914596 -10.822235 0 1220300 -10.82267 -10.82267 -0.33797279 -0.19323371 -0.014869879 -0.80581478 -10.82267 0 1220400 -10.822672 -10.822672 -0.02813487 -0.020563521 -0.02924781 -0.034593279 -10.822672 0 1220500 -10.822672 -10.822672 0.013069721 0.013882361 0.028923768 -0.0035969651 -10.822672 0 1220600 -10.822672 -10.822672 0.01387948 0.0093728053 0.017087254 0.015178382 -10.822672 0 1220700 -10.822672 -10.822672 0.00075370669 0.0013139902 9.4129516e-05 0.00085300035 -10.822672 0 1220800 -10.822672 -10.822672 0.00010251787 0.00017095689 -2.1688446e-05 0.00015828518 -10.822672 0 1220829 -10.822672 -10.822672 0.00012363036 0.00014143826 9.8638583e-05 0.00013081425 -10.822672 0 Loop time of 3.88873 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8222352885 -10.8226715895 -10.8226715895 Force two-norm initial, final = 0.0821785 5.87003e-07 Force max component initial, final = 0.078618 3.71909e-07 Final line search alpha, max atom move = 1 3.71909e-07 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3834 | 3.3834 | 3.3834 | 0.0 | 87.00 Neigh | 0.12928 | 0.12928 | 0.12928 | 0.0 | 3.32 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 1.12 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.03 Other | | 0.3309 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1220829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220829 -10.81633 -10.81633 9.2094177 -5.2160868 3.3974117 29.446928 -10.81633 0 1220900 -10.816743 -10.816743 -1.2713188 -0.8202061 -2.0117736 -0.98197686 -10.816743 0 1221000 -10.816747 -10.816747 -0.091385399 -0.12043852 -0.018139744 -0.13557793 -10.816747 0 1221100 -10.816747 -10.816747 -0.021013528 0.013319202 -0.0030419667 -0.07331782 -10.816747 0 1221200 -10.816748 -10.816748 0.018058452 0.011743345 0.0041861612 0.038245851 -10.816748 0 1221300 -10.816748 -10.816748 0.00067022662 -0.00017802274 0.00035458664 0.001834116 -10.816748 0 1221342 -10.816748 -10.816748 0.0010639265 0.001543321 -0.00034898889 0.0019974473 -10.816748 0 Loop time of 3.13086 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 = -10.8163297439 -10.8167475677 -10.8167475677 Force two-norm initial, final = 0.0808828 6.85277e-06 Force max component initial, final = 0.0774182 5.25119e-06 Final line search alpha, max atom move = 1 5.25119e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6226 | 2.6226 | 2.6226 | 0.0 | 83.77 Neigh | 0.051459 | 0.051459 | 0.051459 | 0.0 | 1.64 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 3.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.03 Other | | 0.3392 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1221342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221342 -10.811124 -10.811124 8.3816042 -4.8474659 3.0005115 26.991767 -10.811124 0 1221400 -10.81145 -10.81145 -0.062162375 -1.1980524 0.33948112 0.67208412 -10.81145 0 1221500 -10.811473 -10.811473 0.0050966652 -0.053354851 0.072873495 -0.0042286494 -10.811473 0 1221600 -10.811473 -10.811473 0.013993564 0.038586131 -0.01934711 0.022741671 -10.811473 0 1221700 -10.811473 -10.811473 0.022742596 0.039956592 0.086495369 -0.058224173 -10.811473 0 1221800 -10.811473 -10.811473 0.012514827 0.020669386 0.012627512 0.0042475834 -10.811473 0 1221900 -10.811473 -10.811473 0.0021561684 0.0017649916 0.0018069198 0.0028965938 -10.811473 0 1222000 -10.811473 -10.811473 0.00023787554 -0.00019409537 0.00012425591 0.00078346607 -10.811473 0 1222027 -10.811473 -10.811473 -0.00032425321 -0.0003646726 -0.00030233323 -0.00030575381 -10.811473 0 Loop time of 4.16305 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 = -10.81112396 -10.8114731007 -10.8114731007 Force two-norm initial, final = 0.0741144 1.49078e-06 Force max component initial, final = 0.0709909 9.5957e-07 Final line search alpha, max atom move = 1 9.5957e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.47 | 3.47 | 3.47 | 0.0 | 83.35 Neigh | 0.093393 | 0.093393 | 0.093393 | 0.0 | 2.24 Comm | 0.077564 | 0.077564 | 0.077564 | 0.0 | 1.86 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.03 Other | | 0.5205 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1222027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222027 -10.806797 -10.806797 7.0829304 -4.1928852 2.4476898 22.993987 -10.806797 0 1222100 -10.807049 -10.807049 0.94998122 1.714925 -0.24331627 1.3783349 -10.807049 0 1222200 -10.807051 -10.807051 -0.11619893 -0.028727126 -0.058353977 -0.26151568 -10.807051 0 1222300 -10.807052 -10.807052 0.0093283049 -0.01918783 0.14597635 -0.098803606 -10.807052 0 1222400 -10.807053 -10.807053 -0.010537432 0.06263824 -0.031706838 -0.062543697 -10.807053 0 1222500 -10.807053 -10.807053 0.00058080193 -0.0014936779 0.0028355555 0.00040052815 -10.807053 0 1222600 -10.807053 -10.807053 0.0025170862 0.0058004292 0.00041743729 0.001333392 -10.807053 0 1222700 -10.807053 -10.807053 -1.8554688e-05 -0.00027102589 0.0001289807 8.6381128e-05 -10.807053 0 1222733 -10.807053 -10.807053 -2.7320116e-07 -9.0773947e-08 -5.2870099e-07 -2.0012854e-07 -10.807053 0 Loop time of 4.23012 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8067965849 -10.8070526387 -10.8070526387 Force two-norm initial, final = 0.0631434 1.28401e-07 Force max component initial, final = 0.0604986 2.90176e-08 Final line search alpha, max atom move = 0.5 1.45088e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.482 | 3.482 | 3.482 | 0.0 | 82.32 Neigh | 0.04606 | 0.04606 | 0.04606 | 0.0 | 1.09 Comm | 0.17526 | 0.17526 | 0.17526 | 0.0 | 4.14 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.51 Other | | 0.5048 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1222733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222733 -10.803403 -10.803403 5.4824657 -3.4594908 1.9254212 17.981467 -10.803403 0 1222800 -10.803563 -10.803563 -0.5125604 -0.87001199 -1.1776176 0.5099484 -10.803563 0 1222900 -10.803565 -10.803565 0.026579463 0.026000349 0.13665006 -0.082912016 -10.803565 0 1223000 -10.803565 -10.803565 0.018839802 -0.021881831 0.007962702 0.070438536 -10.803565 0 1223100 -10.803565 -10.803565 0.0013537633 0.00085671289 0.0016288064 0.0015757708 -10.803565 0 1223200 -10.803565 -10.803565 -0.0026336485 -0.0027008653 -0.0012019526 -0.0039981274 -10.803565 0 1223300 -10.803565 -10.803565 -3.0214943e-06 -4.2676835e-05 5.7769655e-05 -2.4157303e-05 -10.803565 0 1223358 -10.803565 -10.803565 1.1883185e-05 -2.5043084e-05 3.9052437e-05 2.1640202e-05 -10.803565 0 Loop time of 3.75207 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 = -10.8034029164 -10.8035649828 -10.8035649828 Force two-norm initial, final = 0.0495097 1.46994e-07 Force max component initial, final = 0.0473256 1.02805e-07 Final line search alpha, max atom move = 1 1.02805e-07 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2662 | 3.2662 | 3.2662 | 0.0 | 87.05 Neigh | 0.0053759 | 0.0053759 | 0.0053759 | 0.0 | 0.14 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 4.39 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.58 Other | | 0.2937 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 1223358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223358 -10.800936 -10.800936 3.6536373 -3.0084722 1.332804 12.63658 -10.800936 0 1223400 -10.801016 -10.801016 0.4619309 1.7157127 -0.087995907 -0.24192409 -10.801016 0 1223500 -10.80102 -10.80102 0.025156723 0.057743702 0.055968974 -0.038242508 -10.80102 0 1223600 -10.80102 -10.80102 0.00096484977 0.0027756998 -0.001376555 0.0014954046 -10.80102 0 1223700 -10.80102 -10.80102 -0.0020227951 -0.0014127983 -0.0040320131 -0.00062357398 -10.80102 0 1223800 -10.80102 -10.80102 0.00027968699 0.00077648922 0.00043976118 -0.00037718942 -10.80102 0 1223900 -10.80102 -10.80102 1.7077955e-05 -6.2598577e-06 3.7311018e-05 2.0182705e-05 -10.80102 0 1224000 -10.80102 -10.80102 3.9083298e-07 3.9626575e-07 2.5686404e-07 5.1936914e-07 -10.80102 0 1224100 -10.80102 -10.80102 -3.2302202e-09 -9.3430755e-09 -1.2416075e-08 1.206849e-08 -10.80102 0 1224148 -10.80102 -10.80102 4.324569e-08 6.1601256e-08 5.7487081e-08 1.0648733e-08 -10.80102 0 Loop time of 4.67038 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.800936048 -10.8010204827 -10.8010204827 Force two-norm initial, final = 0.0351496 2.24218e-10 Force max component initial, final = 0.0332669 1.62206e-10 Final line search alpha, max atom move = 1 1.62206e-10 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9267 | 3.9267 | 3.9267 | 0.0 | 84.08 Neigh | 0.018395 | 0.018395 | 0.018395 | 0.0 | 0.39 Comm | 0.088172 | 0.088172 | 0.088172 | 0.0 | 1.89 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.03 Other | | 0.6353 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224148 -10.799388 -10.799388 2.131418 -2.0671013 0.80178965 7.6595656 -10.799388 0 1224200 -10.79942 -10.79942 0.53454497 0.86480995 -0.0077642455 0.74658919 -10.79942 0 1224300 -10.799421 -10.799421 0.009398292 0.025993442 -0.00073729053 0.0029387244 -10.799421 0 1224400 -10.799421 -10.799421 0.030189726 0.013037291 0.072789044 0.0047428416 -10.799421 0 1224500 -10.799421 -10.799421 0.00023369264 7.6560695e-05 -0.00013754291 0.00076206014 -10.799421 0 1224600 -10.799421 -10.799421 -3.2628117e-05 -3.8181094e-05 -3.4827581e-05 -2.4875675e-05 -10.799421 0 1224660 -10.799421 -10.799421 -4.5878999e-05 -8.4854161e-05 -4.3369218e-05 -9.4136181e-06 -10.799421 0 Loop time of 3.06324 on 1 procs for 512 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 = -10.7993876776 -10.7994209531 -10.7994209531 Force two-norm initial, final = 0.0214969 2.52494e-07 Force max component initial, final = 0.020168 2.23456e-07 Final line search alpha, max atom move = 1 2.23456e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7557 | 2.7557 | 2.7557 | 0.0 | 89.96 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.73 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 2.32 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.03 Other | | 0.2129 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1224660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224660 -10.79877 -10.79877 0.76869296 -0.88546037 0.2777041 2.9138352 -10.79877 0 1224700 -10.798776 -10.798776 -0.0049963379 -0.37315337 0.17139918 0.18676517 -10.798776 0 1224800 -10.798777 -10.798777 0.069574493 -0.033952875 0.16969592 0.072980432 -10.798777 0 1224900 -10.798777 -10.798777 0.042529371 0.031861527 0.10211788 -0.0063912976 -10.798777 0 1225000 -10.798777 -10.798777 -0.0025734773 -0.010296181 0.0063943515 -0.0038186028 -10.798777 0 1225100 -10.798777 -10.798777 1.9515046e-06 -3.2874052e-05 -3.8585821e-05 7.7314387e-05 -10.798777 0 1225186 -10.798777 -10.798777 -4.375849e-06 4.2041603e-08 1.3392064e-05 -2.6561653e-05 -10.798777 0 Loop time of 3.13032 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 = -10.7987704405 -10.7987766147 -10.7987766147 Force two-norm initial, final = 0.00830192 1.43496e-07 Force max component initial, final = 0.00767311 6.99455e-08 Final line search alpha, max atom move = 1 6.99455e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5005 | 2.5005 | 2.5005 | 0.0 | 79.88 Neigh | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.69 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 4.23 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.68 Other | | 0.4544 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1225186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225186 -10.799096 -10.799096 -0.63806213 0.1274584 -0.22922575 -1.812419 -10.799096 0 1225200 -10.799098 -10.799098 -0.27059022 -0.21057002 -0.014366896 -0.58683374 -10.799098 0 1225300 -10.799098 -10.799098 0.0048646193 0.035068288 0.0040796664 -0.024554097 -10.799098 0 1225400 -10.799098 -10.799098 0.002037309 0.0062354456 0.0046622719 -0.0047857905 -10.799098 0 1225431 -10.799098 -10.799098 0.00031468663 5.4196494e-05 -3.6729649e-05 0.00092659304 -10.799098 0 Loop time of 1.43856 on 1 procs for 245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7990959073 -10.7990980812 -10.7990980812 Force two-norm initial, final = 0.00494188 2.70678e-06 Force max component initial, final = 0.0047729 2.44013e-06 Final line search alpha, max atom move = 1 2.44013e-06 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049297 | 0.049297 | 0.049297 | 0.0 | 3.43 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.03 Other | | 0.1026 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1225431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225431 -10.800356 -10.800356 -2.0624775 1.1497114 -0.77414753 -6.5629965 -10.800356 0 1225500 -10.800376 -10.800376 0.077815249 0.052008434 0.096113861 0.085323451 -10.800376 0 1225600 -10.800377 -10.800377 0.069984656 0.27912525 -0.07148997 0.002318689 -10.800377 0 1225700 -10.800377 -10.800377 0.029258074 0.024779846 0.041322599 0.021671776 -10.800377 0 1225800 -10.800377 -10.800377 0.052655156 -0.10016556 -0.046201149 0.30433218 -10.800377 0 1225900 -10.800377 -10.800377 0.0091118118 0.0054455491 0.0032987632 0.018591123 -10.800377 0 1226000 -10.800377 -10.800377 0.010940973 0.013847434 0.012051083 0.0069244011 -10.800377 0 1226100 -10.800377 -10.800377 0.0056612457 0.0089739991 0.01038801 -0.0023782717 -10.800377 0 1226152 -10.800377 -10.800377 4.7740468e-06 6.5773106e-06 -1.5698122e-06 9.314642e-06 -10.800377 0 Loop time of 4.30423 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8003556716 -10.8003773545 -10.8003773545 Force two-norm initial, final = 0.0180019 2.86561e-07 Force max component initial, final = 0.0172828 7.59572e-08 Final line search alpha, max atom move = 0.5 3.79786e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8213 | 3.8213 | 3.8213 | 0.0 | 88.78 Neigh | 0.043004 | 0.043004 | 0.043004 | 0.0 | 1.00 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 2.47 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.03 Other | | 0.3317 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1226152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226152 -10.80254 -10.80254 -3.4710232 2.1341751 -1.3132585 -11.233986 -10.80254 0 1226200 -10.802602 -10.802602 0.077332187 -0.11721556 0.40651371 -0.057301583 -10.802602 0 1226300 -10.802604 -10.802604 0.014848725 -0.022502596 0.18796331 -0.12091454 -10.802604 0 1226400 -10.802604 -10.802604 -0.0035487008 0.0099639759 -0.013592086 -0.0070179926 -10.802604 0 1226500 -10.802604 -10.802604 7.3884625e-05 -0.00074385123 -0.005960617 0.0069261221 -10.802604 0 1226600 -10.802604 -10.802604 9.5118158e-06 3.0942507e-05 -6.9616311e-05 6.7209252e-05 -10.802604 0 1226700 -10.802604 -10.802604 1.1968747e-05 1.2576516e-05 4.6234821e-06 1.8706241e-05 -10.802604 0 1226800 -10.802604 -10.802604 2.0832879e-06 1.1082461e-06 3.0610329e-06 2.0805847e-06 -10.802604 0 1226826 -10.802604 -10.802604 3.1416549e-07 1.6982588e-07 4.0044847e-07 3.7222211e-07 -10.802604 0 Loop time of 4.0357 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 = -10.8025403184 -10.8026040389 -10.8026040389 Force two-norm initial, final = 0.03089 1.53893e-09 Force max component initial, final = 0.0295803 1.05427e-09 Final line search alpha, max atom move = 1 1.05427e-09 Iterations, force evaluations = 674 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4431 | 3.4431 | 3.4431 | 0.0 | 85.32 Neigh | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.08 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 4.43 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.03 Other | | 0.4092 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1226826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226826 -10.805645 -10.805645 -4.8825242 2.798935 -1.8072469 -15.639261 -10.805645 0 1226900 -10.805767 -10.805767 -0.099594438 -0.35135831 -0.051891484 0.10446648 -10.805767 0 1227000 -10.805769 -10.805769 0.0091835771 0.18017364 -0.21802871 0.065405801 -10.805769 0 1227100 -10.80577 -10.80577 0.10081505 -0.046184726 0.19832033 0.15030954 -10.80577 0 1227200 -10.805771 -10.805771 -0.21633176 -0.20765213 -0.17388014 -0.26746301 -10.805771 0 1227300 -10.805771 -10.805771 -0.005534718 -0.0072996845 -0.0057230748 -0.0035813948 -10.805771 0 1227400 -10.805771 -10.805771 -0.0002263261 -0.00040082229 -0.0003523751 7.4219109e-05 -10.805771 0 1227450 -10.805771 -10.805771 -8.5291112e-05 -9.7805744e-05 -8.5012305e-05 -7.3055288e-05 -10.805771 0 Loop time of 3.75233 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 = -10.8056449821 -10.80577103 -10.80577103 Force two-norm initial, final = 0.0429304 4.13814e-07 Force max component initial, final = 0.0411729 2.57417e-07 Final line search alpha, max atom move = 1 2.57417e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4021 | 3.4021 | 3.4021 | 0.0 | 90.67 Neigh | 0.065528 | 0.065528 | 0.065528 | 0.0 | 1.75 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 3.20 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.58 Other | | 0.1427 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1227450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227450 -10.809656 -10.809656 -6.1328602 3.4816397 -2.2357786 -19.644442 -10.809656 0 1227500 -10.809854 -10.809854 -0.10795005 -0.25245699 -0.0030235322 -0.068369624 -10.809854 0 1227600 -10.809859 -10.809859 -0.027704297 -0.024730239 0.0050962921 -0.063478943 -10.809859 0 1227700 -10.809859 -10.809859 -0.00088262021 -0.00096663629 -0.0011381374 -0.00054308699 -10.809859 0 1227800 -10.809859 -10.809859 -1.3033063e-05 -2.3286706e-05 -2.3957216e-05 8.1447331e-06 -10.809859 0 1227815 -10.809859 -10.809859 3.7152224e-07 4.6412344e-06 -3.7061868e-06 1.7951915e-07 -10.809859 0 Loop time of 2.23508 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8096561896 -10.8098591969 -10.8098591969 Force two-norm initial, final = 0.053913 2.45628e-08 Force max component initial, final = 0.051705 1.22116e-08 Final line search alpha, max atom move = 0.5 6.10578e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8537 | 1.8537 | 1.8537 | 0.0 | 82.94 Neigh | 0.051466 | 0.051466 | 0.051466 | 0.0 | 2.30 Comm | 0.074748 | 0.074748 | 0.074748 | 0.0 | 3.34 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.03 Other | | 0.2543 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227815 -10.814526 -10.814526 -7.1712958 4.2252972 -2.6069551 -23.132229 -10.814526 0 1227900 -10.81481 -10.81481 0.059033515 -0.070209353 0.0014060572 0.24590384 -10.81481 0 1228000 -10.814811 -10.814811 0.0020454599 -0.0614054 -0.0057143482 0.073256128 -10.814811 0 1228100 -10.814811 -10.814811 0.035649703 -0.10826561 0.034269199 0.18094552 -10.814811 0 1228200 -10.814812 -10.814812 0.20738276 0.085192763 0.29297186 0.24398367 -10.814812 0 1228300 -10.814812 -10.814812 -0.040767376 -0.024920802 -0.055291568 -0.042089757 -10.814812 0 1228400 -10.814812 -10.814812 0.0084982172 0.0062345642 0.011201175 0.0080589126 -10.814812 0 1228500 -10.814812 -10.814812 -0.0094450977 -0.0072529642 -0.013046577 -0.0080357515 -10.814812 0 1228600 -10.814812 -10.814812 0.010452584 0.0061132861 0.017134352 0.0081101149 -10.814812 0 1228700 -10.814812 -10.814812 5.5298327e-05 -1.2531918e-05 8.3597216e-05 9.4829684e-05 -10.814812 0 1228792 -10.814812 -10.814812 2.8728682e-06 -6.8240412e-08 1.47274e-05 -6.0405554e-06 -10.814812 0 Loop time of 5.86135 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.814525546 -10.8148116547 -10.8148116547 Force two-norm initial, final = 0.0635402 4.1997e-08 Force max component initial, final = 0.0608672 3.87411e-08 Final line search alpha, max atom move = 1 3.87411e-08 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8256 | 4.8256 | 4.8256 | 0.0 | 82.33 Neigh | 0.093448 | 0.093448 | 0.093448 | 0.0 | 1.59 Comm | 0.23434 | 0.23434 | 0.23434 | 0.0 | 4.00 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.03 Other | | 0.7058 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228792 -10.82013 -10.82013 -8.0823692 4.5041281 -2.9893949 -25.761841 -10.82013 0 1228800 -10.820371 -10.820371 0.97041466 1.123314 1.0752643 0.7126657 -10.820371 0 1228900 -10.820486 -10.820486 -0.40634679 -0.14190088 -0.24503957 -0.83209991 -10.820486 0 1229000 -10.82049 -10.82049 -0.041942494 -0.0017872933 0.049349975 -0.17339016 -10.82049 0 1229100 -10.82049 -10.82049 0.010636367 0.026999601 0.041102143 -0.036192641 -10.82049 0 1229200 -10.82049 -10.82049 -0.0026547504 -0.0041560364 -0.0026093052 -0.0011989097 -10.82049 0 1229300 -10.82049 -10.82049 -0.00093156852 -0.00077581734 0.00042907174 -0.00244796 -10.82049 0 1229400 -10.82049 -10.82049 0.00065839607 0.00094006253 0.001044076 -8.9502912e-06 -10.82049 0 1229429 -10.82049 -10.82049 4.4649767e-05 -6.6733562e-05 2.2270678e-05 0.00017841218 -10.82049 0 Loop time of 3.84169 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8201299973 -10.8204903433 -10.8204903433 Force two-norm initial, final = 0.0707098 5.66685e-07 Force max component initial, final = 0.0677635 4.69313e-07 Final line search alpha, max atom move = 1 4.69313e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4222 | 3.4222 | 3.4222 | 0.0 | 89.08 Neigh | 0.067649 | 0.067649 | 0.067649 | 0.0 | 1.76 Comm | 0.079889 | 0.079889 | 0.079889 | 0.0 | 2.08 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.03 Other | | 0.2704 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1229429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229429 -10.826201 -10.826201 -8.5406073 4.4573577 -3.1677706 -26.911409 -10.826201 0 1229500 -10.826582 -10.826582 0.16178126 1.4410422 -1.1019011 0.14620277 -10.826582 0 1229600 -10.826599 -10.826599 0.069830767 0.71899995 -0.13268932 -0.37681833 -10.826599 0 1229700 -10.826601 -10.826601 -5.6274787e-05 -0.13652534 0.11174064 0.024615875 -10.826601 0 1229800 -10.826601 -10.826601 -0.00058169782 0.010164626 -0.01017756 -0.0017321597 -10.826601 0 1229900 -10.826602 -10.826602 0.010193676 0.017881026 0.0044789464 0.0082210565 -10.826602 0 1230000 -10.826602 -10.826602 0.00015177228 0.00050639008 -7.7138695e-05 2.6065446e-05 -10.826602 0 1230100 -10.826602 -10.826602 3.6480707e-05 -0.00027404614 -2.2536694e-05 0.00040602495 -10.826602 0 1230139 -10.826602 -10.826602 -6.5777722e-09 3.8508123e-07 -3.0179463e-07 -1.0301991e-07 -10.826602 0 Loop time of 4.26676 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.82620133 -10.8266015444 -10.8266015444 Force two-norm initial, final = 0.0737983 9.84865e-09 Force max component initial, final = 0.0707612 2.3415e-09 Final line search alpha, max atom move = 0.5 1.17075e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4972 | 3.4972 | 3.4972 | 0.0 | 81.96 Neigh | 0.12494 | 0.12494 | 0.12494 | 0.0 | 2.93 Comm | 0.22974 | 0.22974 | 0.22974 | 0.0 | 5.38 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.03 Other | | 0.4133 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230139 -10.832275 -10.832275 -8.24488 4.4431242 -3.1057477 -26.072017 -10.832275 0 1230200 -10.83265 -10.83265 -0.0033918902 -0.32836514 0.10651216 0.21167731 -10.83265 0 1230300 -10.832656 -10.832656 0.004580472 0.036404425 -0.014376278 -0.0082867311 -10.832656 0 1230400 -10.832656 -10.832656 -0.054986771 -0.11108898 -0.0035612125 -0.050310115 -10.832656 0 1230500 -10.832656 -10.832656 0.00029296755 -0.0037122302 -0.0032335997 0.0078247326 -10.832656 0 1230529 -10.832656 -10.832656 -2.5895146e-06 -2.0886594e-07 -6.0357328e-05 5.279765e-05 -10.832656 0 Loop time of 2.35683 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8322751019 -10.8326564255 -10.8326564255 Force two-norm initial, final = 0.0715844 6.39049e-07 Force max component initial, final = 0.0685284 1.58604e-07 Final line search alpha, max atom move = 0.5 7.93018e-08 Iterations, force evaluations = 390 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 86.97 Neigh | 0.010487 | 0.010487 | 0.010487 | 0.0 | 0.44 Comm | 0.034776 | 0.034776 | 0.034776 | 0.0 | 1.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.90 Other | | 0.2406 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1230529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230529 -10.837693 -10.837693 -7.0864339 4.2113699 -2.7837597 -22.686912 -10.837693 0 1230600 -10.837982 -10.837982 0.41865367 -1.1909585 0.85136335 1.5955562 -10.837982 0 1230700 -10.837985 -10.837985 0.064647022 0.062184617 0.058349948 0.073406503 -10.837985 0 1230800 -10.837985 -10.837985 -0.03237798 -0.078838281 -0.071057395 0.052761737 -10.837985 0 1230900 -10.837985 -10.837985 0.0048772227 0.004274418 0.0082200553 0.0021371949 -10.837985 0 1230972 -10.837985 -10.837985 -0.00010041154 -0.00038741088 7.1329183e-05 1.4847089e-05 -10.837985 0 Loop time of 2.6558 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8376927389 -10.8379846022 -10.8379846022 Force two-norm initial, final = 0.062488 1.26131e-06 Force max component initial, final = 0.0596101 1.01746e-06 Final line search alpha, max atom move = 1 1.01746e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2615 | 2.2615 | 2.2615 | 0.0 | 85.15 Neigh | 0.045993 | 0.045993 | 0.045993 | 0.0 | 1.73 Comm | 0.097395 | 0.097395 | 0.097395 | 0.0 | 3.67 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.03 Other | | 0.25 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230972 -10.841646 -10.841646 -5.0293626 3.4409801 -2.181464 -16.347604 -10.841646 0 1231000 -10.841785 -10.841785 0.48136585 0.59167701 0.34066212 0.51175842 -10.841785 0 1231100 -10.841795 -10.841795 -0.83371877 -2.1443733 -0.85004732 0.49326428 -10.841795 0 1231200 -10.841799 -10.841799 -0.010356602 0.022096217 -0.090534092 0.037368067 -10.841799 0 1231300 -10.841799 -10.841799 0.045909944 0.036688223 0.097771297 0.0032703134 -10.841799 0 1231400 -10.841799 -10.841799 -0.0013697606 -0.0054219096 0.0043452406 -0.003032613 -10.841799 0 1231500 -10.841799 -10.841799 0.0007098787 0.0007271688 0.00065461899 0.0007478483 -10.841799 0 1231600 -10.841799 -10.841799 -3.2892883e-05 -1.4640803e-05 -5.3880926e-05 -3.015692e-05 -10.841799 0 1231678 -10.841799 -10.841799 -1.3564972e-09 1.2395035e-06 -8.3661756e-07 -4.0695541e-07 -10.841799 0 Loop time of 4.1727 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8416456871 -10.8417989805 -10.8417989805 Force two-norm initial, final = 0.0453028 1.4768e-08 Force max component initial, final = 0.0429412 3.25476e-09 Final line search alpha, max atom move = 0.5 1.62738e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6168 | 3.6168 | 3.6168 | 0.0 | 86.68 Neigh | 0.027625 | 0.027625 | 0.027625 | 0.0 | 0.66 Comm | 0.085988 | 0.085988 | 0.085988 | 0.0 | 2.06 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.03 Other | | 0.4407 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231678 -10.843353 -10.843353 -2.0535625 2.1361705 -1.2881915 -7.0086664 -10.843353 0 1231700 -10.843381 -10.843381 0.28194765 0.77031676 -0.81497565 0.89050183 -10.843381 0 1231800 -10.843385 -10.843385 0.073628555 -0.21308796 0.47799917 -0.044025546 -10.843385 0 1231900 -10.843386 -10.843386 0.093948212 0.16828246 -0.066000305 0.17956248 -10.843386 0 1232000 -10.843386 -10.843386 -0.016568356 -0.089866182 0.060721758 -0.020560643 -10.843386 0 1232100 -10.843386 -10.843386 0.098951747 0.0085513803 0.16376275 0.12454111 -10.843386 0 1232200 -10.843386 -10.843386 0.013916728 0.019778897 0.011149083 0.010822205 -10.843386 0 1232300 -10.843386 -10.843386 -0.0022779982 -0.0061854139 0.0013380433 -0.0019866239 -10.843386 0 1232400 -10.843386 -10.843386 -0.0014945645 0.0029068377 -0.0066576704 -0.00073286072 -10.843386 0 1232500 -10.843386 -10.843386 -0.0002421007 0.0003498967 -2.7996884e-05 -0.0010482019 -10.843386 0 1232570 -10.843386 -10.843386 -0.00012389504 -0.00043488685 0.00035276636 -0.00028956464 -10.843386 0 Loop time of 5.23097 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 = -10.843353333 -10.8433858974 -10.8433858974 Force two-norm initial, final = 0.0200505 1.66741e-06 Force max component initial, final = 0.0184064 1.14194e-06 Final line search alpha, max atom move = 1 1.14194e-06 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3841 | 4.3841 | 4.3841 | 0.0 | 83.81 Neigh | 0.044901 | 0.044901 | 0.044901 | 0.0 | 0.86 Comm | 0.19395 | 0.19395 | 0.19395 | 0.0 | 3.71 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.03 Other | | 0.606 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1232570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232570 -10.84236 -10.84236 1.4805324 0.37927075 -0.25775745 4.320084 -10.84236 0 1232600 -10.842375 -10.842375 -0.61397261 -0.49002348 -0.12033025 -1.2315641 -10.842375 0 1232700 -10.842375 -10.842375 -0.00080690299 -0.040867093 0.051268044 -0.01282166 -10.842375 0 1232800 -10.842376 -10.842376 0.0042797073 0.0042462746 0.0013441897 0.0072486576 -10.842376 0 1232900 -10.842376 -10.842376 -0.0018172737 -0.0023882803 0.0012402098 -0.0043037507 -10.842376 0 1233000 -10.842376 -10.842376 0.00016531326 0.00023304196 -6.8812739e-05 0.00033171055 -10.842376 0 1233044 -10.842376 -10.842376 -0.00041489451 -0.00030936916 -0.00045705889 -0.00047825549 -10.842376 0 Loop time of 2.80442 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8423602408 -10.8423756016 -10.8423756016 Force two-norm initial, final = 0.0118395 1.93148e-06 Force max component initial, final = 0.0113447 1.2559e-06 Final line search alpha, max atom move = 1 1.2559e-06 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3799 | 2.3799 | 2.3799 | 0.0 | 84.86 Neigh | 0.023536 | 0.023536 | 0.023536 | 0.0 | 0.84 Comm | 0.098135 | 0.098135 | 0.098135 | 0.0 | 3.50 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.03 Other | | 0.3017 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1233044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233044 -10.838789 -10.838789 4.8565021 -1.5906233 0.68622671 15.473903 -10.838789 0 1233100 -10.838912 -10.838912 -0.040715514 -0.23459236 -0.094454864 0.20690068 -10.838912 0 1233200 -10.838915 -10.838915 0.094063282 0.19470627 -0.15451305 0.24199663 -10.838915 0 1233300 -10.838915 -10.838915 -0.056616311 -0.046702943 -0.11127888 -0.011867105 -10.838915 0 1233400 -10.838916 -10.838916 0.0041909879 0.31772752 -0.39808588 0.092931327 -10.838916 0 1233500 -10.838916 -10.838916 -0.015856663 -0.058240442 -0.014957404 0.025627858 -10.838916 0 1233600 -10.838916 -10.838916 -0.012070042 -0.013028395 0.00081426121 -0.023995991 -10.838916 0 1233700 -10.838916 -10.838916 0.0042800215 0.0062284788 0.0045451112 0.0020664745 -10.838916 0 1233800 -10.838916 -10.838916 -0.00088987353 -0.00090968463 -9.1950721e-05 -0.0016679852 -10.838916 0 1233900 -10.838916 -10.838916 0.001566823 0.002291541 0.002725375 -0.00031644696 -10.838916 0 1234000 -10.838916 -10.838916 0.00035831649 0.00033307496 -0.00011287718 0.00085475168 -10.838916 0 1234100 -10.838916 -10.838916 -1.5191668e-08 -1.8258555e-08 3.7509243e-09 -3.1067374e-08 -10.838916 0 1234109 -10.838916 -10.838916 -1.8731541e-07 -1.1774769e-07 -1.8976527e-07 -2.5443327e-07 -10.838916 0 Loop time of 6.29096 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8387893004 -10.8389158949 -10.8389158949 Force two-norm initial, final = 0.0419186 7.169e-09 Force max component initial, final = 0.0406371 1.97369e-09 Final line search alpha, max atom move = 0.5 9.86847e-10 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3861 | 5.3861 | 5.3861 | 0.0 | 85.62 Neigh | 0.004158 | 0.004158 | 0.004158 | 0.0 | 0.07 Comm | 0.19175 | 0.19175 | 0.19175 | 0.0 | 3.05 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.03 Other | | 0.7065 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1234109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234109 -10.833302 -10.833302 7.6352966 -3.1865633 1.5686312 24.523822 -10.833302 0 1234200 -10.833601 -10.833601 0.33326045 1.2189456 0.55194095 -0.77110523 -10.833601 0 1234300 -10.833604 -10.833604 -0.20490174 -0.0728231 -0.18895729 -0.35292483 -10.833604 0 1234400 -10.833604 -10.833604 -0.020363049 -0.035855611 -0.07799235 0.052758815 -10.833604 0 1234500 -10.833604 -10.833604 0.045533194 0.059333931 -0.0096200954 0.086885748 -10.833604 0 1234600 -10.833604 -10.833604 0.0026064075 0.0014229493 -0.00057325593 0.0069695291 -10.833604 0 1234700 -10.833604 -10.833604 0.00017574463 0.00027162091 -2.4408e-05 0.00028002098 -10.833604 0 Loop time of 3.53099 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8333020748 -10.8336040568 -10.8336040568 Force two-norm initial, final = 0.06666 1.25504e-06 Force max component initial, final = 0.0644153 7.3545e-07 Final line search alpha, max atom move = 1 7.3545e-07 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2096 | 3.2096 | 3.2096 | 0.0 | 90.90 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.61 Comm | 0.061515 | 0.061515 | 0.061515 | 0.0 | 1.74 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.041989 | 0.041989 | 0.041989 | 0.0 | 1.19 Other | | 0.1962 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1234700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234700 -10.826789 -10.826789 9.5018405 -4.1354109 2.2277588 30.413174 -10.826789 0 1234800 -10.827237 -10.827237 -0.071321928 -0.09848441 -0.068762896 -0.046718477 -10.827237 0 1234900 -10.827238 -10.827238 -0.081393607 -0.12558743 -0.054770096 -0.063823298 -10.827238 0 1235000 -10.827238 -10.827238 -0.034162982 0.00079673752 -0.067504783 -0.035780902 -10.827238 0 1235100 -10.827238 -10.827238 -0.05689762 0.090086274 -0.15775082 -0.10302831 -10.827238 0 1235200 -10.827239 -10.827239 0.0038187295 -0.00087327954 0.019823948 -0.0074944797 -10.827239 0 1235300 -10.827239 -10.827239 0.026358613 0.0061632853 0.048023412 0.024889142 -10.827239 0 1235400 -10.827239 -10.827239 0.0028970907 -0.016518941 0.02084903 0.0043611832 -10.827239 0 1235500 -10.827239 -10.827239 0.0015754648 0.0045730377 -0.00051613273 0.0006694894 -10.827239 0 1235600 -10.827239 -10.827239 -0.0010724963 -0.0012600457 -0.0010008818 -0.00095656127 -10.827239 0 1235700 -10.827239 -10.827239 0.00022816339 -0.00063525724 0.00092242914 0.00039731827 -10.827239 0 1235782 -10.827239 -10.827239 -4.9389811e-06 -2.5753377e-06 -6.0733052e-06 -6.1683005e-06 -10.827239 0 Loop time of 6.43599 on 1 procs for 1082 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.826788765 -10.8272385398 -10.8272385398 Force two-norm initial, final = 0.0827525 1.36059e-07 Force max component initial, final = 0.0799073 3.47844e-08 Final line search alpha, max atom move = 0.5 1.73922e-08 Iterations, force evaluations = 1082 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0535 | 5.0535 | 5.0535 | 0.0 | 78.52 Neigh | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.69 Comm | 0.31925 | 0.31925 | 0.31925 | 0.0 | 4.96 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.92 Other | | 0.9593 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1235782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235782 -10.820058 -10.820058 10.314396 -4.4784122 2.5677029 32.853898 -10.820058 0 1235800 -10.820502 -10.820502 0.014906942 -0.6592897 0.42648018 0.27753034 -10.820502 0 1235900 -10.820571 -10.820571 -0.052157978 -0.07166152 0.0016673491 -0.086479762 -10.820571 0 1236000 -10.820572 -10.820572 0.01423038 0.056625221 0.037744359 -0.051678441 -10.820572 0 1236100 -10.820572 -10.820572 0.0057697433 0.03289194 -0.033840157 0.018257446 -10.820572 0 1236200 -10.820572 -10.820572 -0.0027660106 -0.0022485278 -0.0046083716 -0.0014411324 -10.820572 0 1236274 -10.820572 -10.820572 0.00030041987 0.00012966078 9.3812184e-05 0.00067778665 -10.820572 0 Loop time of 2.96856 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.820057552 -10.8205717702 -10.8205717702 Force two-norm initial, final = 0.089408 1.84306e-06 Force max component initial, final = 0.0863516 1.78134e-06 Final line search alpha, max atom move = 1 1.78134e-06 Iterations, force evaluations = 492 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3244 | 2.3244 | 2.3244 | 0.0 | 78.30 Neigh | 0.051164 | 0.051164 | 0.051164 | 0.0 | 1.72 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 4.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.4637 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1236274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236274 -10.823922 -10.823922 -4.9454491 -0.81659444 1.7492303 -15.768983 -10.823922 0 1236300 -10.824042 -10.824042 3.6948247 5.3483845 -0.43998843 6.1760781 -10.824042 0 1236400 -10.824059 -10.824059 -0.0068441197 0.058869409 -0.0373833 -0.042018468 -10.824059 0 1236500 -10.824059 -10.824059 0.014104486 0.073479135 -0.02753063 -0.0036350463 -10.824059 0 1236600 -10.82406 -10.82406 0.01269804 -0.017251197 0.028856968 0.026488348 -10.82406 0 1236700 -10.82406 -10.82406 0.026159241 0.032134421 0.0044689534 0.041874347 -10.82406 0 1236800 -10.82406 -10.82406 0.029695915 0.039307255 0.015155837 0.034624653 -10.82406 0 1236900 -10.82406 -10.82406 0.0028873501 0.0028788718 0.0056353987 0.00014777995 -10.82406 0 1237000 -10.82406 -10.82406 7.6040787e-05 6.8985291e-05 8.9952671e-05 6.9184398e-05 -10.82406 0 1237072 -10.82406 -10.82406 5.6186351e-05 0.00012114967 -6.1984516e-05 0.0001093939 -10.82406 0 Loop time of 4.90251 on 1 procs for 798 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 = -10.8239215162 -10.8240597681 -10.8240597681 Force two-norm initial, final = 0.0427527 5.38995e-07 Force max component initial, final = 0.0414635 3.18486e-07 Final line search alpha, max atom move = 1 3.18486e-07 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2829 | 4.2829 | 4.2829 | 0.0 | 87.36 Neigh | 0.052463 | 0.052463 | 0.052463 | 0.0 | 1.07 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 2.91 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.45 Other | | 0.4023 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1237072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237072 -10.817391 -10.817391 9.6468193 -5.0109334 3.1929395 30.758452 -10.817391 0 1237100 -10.817808 -10.817808 -5.4531484 -4.7096886 -5.4599717 -6.1897848 -10.817808 0 1237200 -10.817846 -10.817846 0.0076329798 0.0074872728 0.043391478 -0.027979811 -10.817846 0 1237300 -10.817846 -10.817846 -0.0022187973 0.0041363318 0.0022329761 -0.0130257 -10.817846 0 1237400 -10.817846 -10.817846 -0.00035502349 -0.00095047049 -0.00082239223 0.00070779226 -10.817846 0 1237427 -10.817846 -10.817846 -3.0980647e-08 -9.6994762e-07 1.2251145e-06 -3.481088e-07 -10.817846 0 Loop time of 2.13923 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8173913472 -10.8178458416 -10.8178458416 Force two-norm initial, final = 0.0842033 9.55415e-08 Force max component initial, final = 0.0808594 1.9944e-08 Final line search alpha, max atom move = 0.5 9.97201e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9067 | 1.9067 | 1.9067 | 0.0 | 89.13 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 1.29 Comm | 0.053442 | 0.053442 | 0.053442 | 0.0 | 2.50 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.03 Other | | 0.1506 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1237427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237427 -10.811775 -10.811775 9.0107599 -4.8586888 2.9657017 28.925267 -10.811775 0 1237500 -10.812166 -10.812166 -0.0060896061 0.093052257 0.13155167 -0.24287274 -10.812166 0 1237600 -10.812174 -10.812174 0.068573476 -0.011551932 0.1001514 0.11712096 -10.812174 0 1237700 -10.812174 -10.812174 0.0052955129 0.0031833276 0.017330918 -0.0046277067 -10.812174 0 1237800 -10.812174 -10.812174 -0.0068652926 -0.0092659731 -0.0064881086 -0.0048417962 -10.812174 0 1237900 -10.812174 -10.812174 0.00093494189 0.0009178815 0.0010592064 0.00082773776 -10.812174 0 1237967 -10.812174 -10.812174 0.0001207164 0.00027239753 0.00055003226 -0.00046028059 -10.812174 0 Loop time of 3.24994 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8117747228 -10.8121735633 -10.8121735633 Force two-norm initial, final = 0.0792098 2.37918e-06 Force max component initial, final = 0.0760706 1.447e-06 Final line search alpha, max atom move = 1 1.447e-06 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5965 | 2.5965 | 2.5965 | 0.0 | 79.89 Neigh | 0.050855 | 0.050855 | 0.050855 | 0.0 | 1.56 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 3.60 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.03 Other | | 0.4842 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237967 -10.807002 -10.807002 7.8530554 -4.3595871 2.5134586 25.405295 -10.807002 0 1238000 -10.807292 -10.807292 -0.35676735 -0.24704392 -0.29632342 -0.52693471 -10.807292 0 1238100 -10.807309 -10.807309 -0.068530562 0.057805666 0.043839467 -0.30723682 -10.807309 0 1238200 -10.80731 -10.80731 0.11109878 0.14728728 0.069371891 0.11663716 -10.80731 0 1238300 -10.80731 -10.80731 -0.02251175 -0.1427908 -0.046689383 0.12194493 -10.80731 0 1238400 -10.80731 -10.80731 -0.046961441 -0.072680506 0.0077060486 -0.075909864 -10.80731 0 1238500 -10.80731 -10.80731 -0.0012975334 -0.0013439336 -0.0029015322 0.00035286554 -10.80731 0 1238600 -10.80731 -10.80731 -0.00198827 0.001538944 -0.003844708 -0.0036590462 -10.80731 0 1238700 -10.80731 -10.80731 -2.4995183e-06 4.030189e-05 -6.7263582e-05 1.9463137e-05 -10.80731 0 1238736 -10.80731 -10.80731 4.604917e-05 -0.00014143313 0.00010426204 0.0001753186 -10.80731 0 Loop time of 4.57448 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 = -10.8070015484 -10.8073101596 -10.8073101596 Force two-norm initial, final = 0.0695793 6.53919e-07 Force max component initial, final = 0.0668396 4.6124e-07 Final line search alpha, max atom move = 1 4.6124e-07 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.917 | 3.917 | 3.917 | 0.0 | 85.63 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 0.61 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 3.98 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.03 Other | | 0.446 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1238736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238736 -10.803158 -10.803158 6.3401309 -3.6733575 2.0124115 20.681339 -10.803158 0 1238800 -10.803363 -10.803363 -0.13036975 1.2540205 -0.27544286 -1.3696869 -10.803363 0 1238900 -10.803367 -10.803367 0.05322626 0.082093159 0.11348543 -0.035899809 -10.803367 0 1239000 -10.803367 -10.803367 -0.059317675 -0.072218035 -0.066772069 -0.03896292 -10.803367 0 1239100 -10.803367 -10.803367 -0.020096725 0.16925189 -0.051004318 -0.17853775 -10.803367 0 1239200 -10.803367 -10.803367 8.2672394e-05 -0.00013516218 -0.00024273859 0.00062591795 -10.803367 0 1239260 -10.803367 -10.803367 -0.00076913124 -0.0009411008 -0.00099354838 -0.00037274453 -10.803367 0 Loop time of 3.15701 on 1 procs for 524 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 = -10.8031580597 -10.8033672165 -10.8033672165 Force two-norm initial, final = 0.056715 3.7904e-06 Force max component initial, final = 0.0544304 2.61554e-06 Final line search alpha, max atom move = 1 2.61554e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5222 | 2.5222 | 2.5222 | 0.0 | 79.89 Neigh | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.82 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 4.98 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.03 Other | | 0.4506 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 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 : 1239260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239260 -10.800245 -10.800245 4.55302 -3.1556277 1.4949543 15.319734 -10.800245 0 1239300 -10.800354 -10.800354 0.17234078 0.025149409 0.17746943 0.31440349 -10.800354 0 1239400 -10.800359 -10.800359 0.29282542 0.54378128 -0.058686855 0.39338182 -10.800359 0 1239500 -10.800361 -10.800361 0.22439451 0.049518005 0.22710825 0.39655727 -10.800361 0 1239600 -10.800363 -10.800363 0.13257244 -0.01938999 0.34261487 0.074492438 -10.800363 0 1239700 -10.800365 -10.800365 -0.0050105934 -0.023479084 -0.0014077004 0.0098550044 -10.800365 0 1239800 -10.800365 -10.800365 0.00076239171 0.00033960064 -0.002766995 0.0047145695 -10.800365 0 1239900 -10.800365 -10.800365 0.0021271077 0.0043267101 0.0023674236 -0.00031281039 -10.800365 0 1240000 -10.800365 -10.800365 7.1928349e-07 -4.7387745e-06 -1.9297421e-05 2.6194046e-05 -10.800365 0 1240001 -10.800365 -10.800365 7.1928349e-07 -4.7387745e-06 -1.9297421e-05 2.6194046e-05 -10.800365 0 Loop time of 4.38287 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8002446183 -10.8003648461 -10.8003648461 Force two-norm initial, final = 0.0422741 1.43787e-07 Force max component initial, final = 0.0403313 6.89585e-08 Final line search alpha, max atom move = 0.5 3.44793e-08 Iterations, force evaluations = 741 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9772 | 3.9772 | 3.9772 | 0.0 | 90.74 Neigh | 0.004246 | 0.004246 | 0.004246 | 0.0 | 0.10 Comm | 0.086823 | 0.086823 | 0.086823 | 0.0 | 1.98 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.03 Other | | 0.3129 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240001 -10.798244 -10.798244 2.8402762 -2.5223639 0.95331018 10.089882 -10.798244 0 1240100 -10.798299 -10.798299 -0.13883912 -0.12225231 -0.14351816 -0.15074689 -10.798299 0 1240200 -10.798299 -10.798299 0.0081776782 -0.02382181 0.048169784 0.00018506027 -10.798299 0 1240300 -10.798299 -10.798299 0.013874287 -0.009186561 0.025064465 0.025744958 -10.798299 0 1240400 -10.798299 -10.798299 0.018593994 0.023301124 0.02250783 0.009973029 -10.798299 0 1240500 -10.798299 -10.798299 0.0038530797 -0.00031264617 -0.0010139328 0.012885818 -10.798299 0 1240600 -10.798299 -10.798299 0.00095191839 0.0082533847 0.0040613322 -0.0094589617 -10.798299 0 1240700 -10.798299 -10.798299 0.0029170553 0.0011039054 -0.00048684765 0.0081341082 -10.798299 0 1240800 -10.798299 -10.798299 -0.00016108888 -0.0003705749 -0.0001886812 7.5989458e-05 -10.798299 0 1240900 -10.798299 -10.798299 -1.4259882e-06 -3.7703107e-06 -8.9321041e-06 8.4244502e-06 -10.798299 0 1240973 -10.798299 -10.798299 -5.294395e-07 -7.6853104e-07 -1.5684586e-06 7.486711e-07 -10.798299 0 Loop time of 5.76244 on 1 procs for 972 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 = -10.7982439212 -10.7982993433 -10.7982993433 Force two-norm initial, final = 0.028133 6.36464e-09 Force max component initial, final = 0.0265688 4.13057e-09 Final line search alpha, max atom move = 1 4.13057e-09 Iterations, force evaluations = 972 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9656 | 4.9656 | 4.9656 | 0.0 | 86.17 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.39 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 3.84 Output | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.03 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.39 Other | | 0.5291 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240973 -10.797164 -10.797164 1.422357 -1.4322884 0.45059054 5.2487688 -10.797164 0 1241000 -10.797179 -10.797179 -0.098718512 -0.10256537 -0.11701999 -0.076570184 -10.797179 0 1241100 -10.79718 -10.79718 -0.00030575365 0.0048829049 0.0040567477 -0.0098569136 -10.79718 0 1241200 -10.79718 -10.79718 0.019941897 0.028898323 0.023055628 0.0078717414 -10.79718 0 1241246 -10.79718 -10.79718 0.00047290718 0.00031300418 0.00020509808 0.00090061928 -10.79718 0 Loop time of 1.64541 on 1 procs for 273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7971636072 -10.7971802771 -10.7971802771 Force two-norm initial, final = 0.0147443 2.79944e-06 Force max component initial, final = 0.0138231 2.37184e-06 Final line search alpha, max atom move = 1 2.37184e-06 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 87.87 Neigh | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.13 Comm | 0.050195 | 0.050195 | 0.050195 | 0.0 | 3.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.03 Other | | 0.1467 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241246 -10.79702 -10.79702 0.053259003 -0.34865688 0.0060733987 0.50236049 -10.79702 0 1241300 -10.797021 -10.797021 0.031863268 0.13566962 0.019391726 -0.059471542 -10.797021 0 1241400 -10.797021 -10.797021 -0.061909532 -0.048368571 -0.076272746 -0.06108728 -10.797021 0 1241500 -10.797021 -10.797021 0.0035970701 -0.0037044174 0.0060928135 0.0084028141 -10.797021 0 1241600 -10.797021 -10.797021 -6.3090095e-06 -3.7245012e-05 1.0400502e-05 7.9174813e-06 -10.797021 0 1241700 -10.797021 -10.797021 -1.6423706e-05 -0.00020626766 -4.3464069e-06 0.00016134295 -10.797021 0 1241800 -10.797021 -10.797021 0.00012111792 0.00011932586 0.00021671928 2.7308626e-05 -10.797021 0 1241900 -10.797021 -10.797021 2.4995912e-06 0.00029349453 2.366511e-06 -0.00028836227 -10.797021 0 1241982 -10.797021 -10.797021 1.8972731e-06 4.8079619e-06 -1.2274005e-07 1.0065975e-06 -10.797021 0 Loop time of 4.32833 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7970195769 -10.7970208161 -10.7970208161 Force two-norm initial, final = 0.00185064 1.72809e-07 Force max component initial, final = 0.00132311 3.44809e-08 Final line search alpha, max atom move = 0.5 1.72404e-08 Iterations, force evaluations = 736 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8186 | 3.8186 | 3.8186 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 2.74 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.03 Other | | 0.3897 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1241982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241982 -10.797813 -10.797813 -1.3570214 0.60105252 -0.43973117 -4.2323855 -10.797813 0 1242000 -10.797821 -10.797821 0.018479026 -0.085860273 0.063676381 0.077620969 -10.797821 0 1242100 -10.797822 -10.797822 -0.00012634587 0.037040503 -0.0068437441 -0.030575797 -10.797822 0 1242200 -10.797822 -10.797822 0.011468987 -0.0032612817 0.015020729 0.022647515 -10.797822 0 1242300 -10.797822 -10.797822 -0.0070341492 -0.0064086703 -0.001847363 -0.012846414 -10.797822 0 1242400 -10.797822 -10.797822 0.0022755238 1.4463199e-05 0.0073979835 -0.00058587521 -10.797822 0 1242494 -10.797822 -10.797822 0.00011418135 9.5163883e-05 0.00014056858 0.0001068116 -10.797822 0 Loop time of 3.04726 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 = -10.7978131819 -10.7978222761 -10.7978222761 Force two-norm initial, final = 0.0115357 5.29948e-07 Force max component initial, final = 0.0111472 3.70208e-07 Final line search alpha, max atom move = 1 3.70208e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6642 | 2.6642 | 2.6642 | 0.0 | 87.43 Neigh | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.74 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 3.78 Output | 0.016445 | 0.016445 | 0.016445 | 0.0 | 0.54 Modify | 0.037619 | 0.037619 | 0.037619 | 0.0 | 1.23 Other | | 0.1913 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1242494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242494 -10.79953 -10.79953 -2.7493281 1.6209251 -0.94197115 -8.9269381 -10.79953 0 1242500 -10.799556 -10.799556 -0.99741914 -1.2701402 -1.0806227 -0.6414945 -10.799556 0 1242600 -10.799569 -10.799569 -0.019333843 0.029927364 0.0025824079 -0.090511301 -10.799569 0 1242700 -10.79957 -10.79957 -0.018853803 -0.028760994 0.0039687508 -0.031769167 -10.79957 0 1242800 -10.79957 -10.79957 -0.0086280343 0.0022373807 -0.03097948 0.0028579959 -10.79957 0 1242900 -10.79957 -10.79957 -0.0035896331 0.0010431477 -0.0049165987 -0.0068954483 -10.79957 0 1242986 -10.79957 -10.79957 8.0864929e-05 0.00041760493 -2.1831196e-05 -0.00015317895 -10.79957 0 Loop time of 2.93421 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 = -10.799529552 -10.7995696027 -10.7995696027 Force two-norm initial, final = 0.0244825 1.33959e-06 Force max component initial, final = 0.0235102 1.09964e-06 Final line search alpha, max atom move = 1 1.09964e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5932 | 2.5932 | 2.5932 | 0.0 | 88.38 Neigh | 0.039783 | 0.039783 | 0.039783 | 0.0 | 1.36 Comm | 0.057741 | 0.057741 | 0.057741 | 0.0 | 1.97 Output | 0.020458 | 0.020458 | 0.020458 | 0.0 | 0.70 Modify | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.73 Other | | 0.2017 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1242986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242986 -10.802161 -10.802161 -4.1867256 2.4054355 -1.4481322 -13.51748 -10.802161 0 1243000 -10.802236 -10.802236 0.7034448 -0.27125268 1.8685435 0.51304357 -10.802236 0 1243100 -10.802253 -10.802253 0.25502959 0.39114221 0.42060756 -0.046661014 -10.802253 0 1243200 -10.802254 -10.802254 0.011761189 0.061238613 -0.017441869 -0.0085131772 -10.802254 0 1243300 -10.802254 -10.802254 -0.01673022 0.00076911801 -0.039054992 -0.011904785 -10.802254 0 1243400 -10.802255 -10.802255 -0.0040432813 -0.029381168 0.050860911 -0.033609586 -10.802255 0 1243500 -10.802255 -10.802255 0.0011112817 0.00059240645 0.0017031324 0.0010383063 -10.802255 0 1243586 -10.802255 -10.802255 5.5546006e-05 0.00014093464 -0.00017695566 0.00020265904 -10.802255 0 Loop time of 3.59222 on 1 procs for 600 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 = -10.8021614643 -10.8022545201 -10.8022545201 Force two-norm initial, final = 0.0370618 8.09551e-07 Force max component initial, final = 0.0355952 5.3366e-07 Final line search alpha, max atom move = 1 5.3366e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1493 | 3.1493 | 3.1493 | 0.0 | 87.67 Neigh | 0.0031297 | 0.0031297 | 0.0031297 | 0.0 | 0.09 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 1.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.03 Other | | 0.3972 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1243586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243586 -10.805704 -10.805704 -5.5593891 2.9967231 -1.8833067 -17.791584 -10.805704 0 1243600 -10.805836 -10.805836 1.6742742 1.3062144 2.441606 1.2750021 -10.805836 0 1243700 -10.805869 -10.805869 -0.0013272633 0.0074951411 0.0034199906 -0.014896922 -10.805869 0 1243800 -10.805869 -10.805869 -0.0020330976 -0.004192175 -0.0017425511 -0.00016456675 -10.805869 0 1243845 -10.805869 -10.805869 -0.00018031232 -0.0005176103 -0.0001077471 8.4420445e-05 -10.805869 0 Loop time of 1.57026 on 1 procs for 259 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 = -10.8057042388 -10.8058688615 -10.8058688615 Force two-norm initial, final = 0.0487132 2.77713e-06 Force max component initial, final = 0.0468405 1.36229e-06 Final line search alpha, max atom move = 1 1.36229e-06 Iterations, force evaluations = 259 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 84.72 Neigh | 0.048314 | 0.048314 | 0.048314 | 0.0 | 3.08 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 1.90 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.1612 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1243845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243845 -10.810145 -10.810145 -6.6935892 3.7623429 -2.228082 -21.615029 -10.810145 0 1243900 -10.810385 -10.810385 0.24259744 0.50953712 0.47623074 -0.25797553 -10.810385 0 1244000 -10.810393 -10.810393 0.018051492 0.044014011 -0.033723607 0.043864073 -10.810393 0 1244100 -10.810393 -10.810393 -0.04724733 -0.05151625 -0.063487602 -0.026738139 -10.810393 0 1244200 -10.810393 -10.810393 0.00029694171 0.0020135277 -0.001872078 0.00074937548 -10.810393 0 1244300 -10.810393 -10.810393 -0.0012136006 -0.0016234824 -0.0020598735 4.255418e-05 -10.810393 0 1244400 -10.810393 -10.810393 -0.00038643335 -0.0016647422 0.0013432689 -0.00083782675 -10.810393 0 1244466 -10.810393 -10.810393 -2.101042e-06 -4.2771232e-08 -5.2893118e-06 -9.7104289e-07 -10.810393 0 Loop time of 3.76586 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8101450433 -10.8103928161 -10.8103928161 Force two-norm initial, final = 0.0592282 2.18179e-08 Force max component initial, final = 0.0568913 1.39179e-08 Final line search alpha, max atom move = 1 1.39179e-08 Iterations, force evaluations = 621 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2749 | 3.2749 | 3.2749 | 0.0 | 86.96 Neigh | 0.072856 | 0.072856 | 0.072856 | 0.0 | 1.93 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 2.64 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.03 Other | | 0.3173 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1244466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244466 -10.815421 -10.815421 -7.7575056 4.2116471 -2.6036775 -24.880486 -10.815421 0 1244500 -10.815733 -10.815733 0.54146276 3.9737744 -2.9743245 0.62493837 -10.815733 0 1244600 -10.815754 -10.815754 0.028104706 0.046102432 0.063564587 -0.0253529 -10.815754 0 1244700 -10.815754 -10.815754 -0.036953616 -0.048220975 -0.017584825 -0.045055049 -10.815754 0 1244800 -10.815754 -10.815754 0.00035348808 -0.00031605952 0.0035896561 -0.0022131324 -10.815754 0 1244900 -10.815754 -10.815754 0.0012402174 0.0013108718 0.0019831765 0.00042660398 -10.815754 0 1245000 -10.815754 -10.815754 0.00058969802 0.00064946381 0.00016705832 0.00095257191 -10.815754 0 1245100 -10.815754 -10.815754 -4.5370657e-06 -7.1875134e-07 -2.843131e-05 1.5538864e-05 -10.815754 0 1245172 -10.815754 -10.815754 -3.8965782e-09 5.3240783e-08 -3.4508217e-08 -3.04223e-08 -10.815754 0 Loop time of 4.26278 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8154208843 -10.8157542402 -10.8157542402 Force two-norm initial, final = 0.0681415 1.50535e-08 Force max component initial, final = 0.0654649 3.46889e-09 Final line search alpha, max atom move = 0.5 1.73444e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7625 | 3.7625 | 3.7625 | 0.0 | 88.26 Neigh | 0.046083 | 0.046083 | 0.046083 | 0.0 | 1.08 Comm | 0.085864 | 0.085864 | 0.085864 | 0.0 | 2.01 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.03 Other | | 0.3667 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1245172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245172 -10.821368 -10.821368 -8.5201319 4.3037097 -2.8386059 -27.025499 -10.821368 0 1245200 -10.821732 -10.821732 0.10613194 0.19135692 1.1628995 -1.0358606 -10.821732 0 1245300 -10.821767 -10.821767 0.020191296 0.025502742 -0.073864292 0.10893544 -10.821767 0 1245400 -10.821767 -10.821767 -0.020062057 -0.032580266 -0.023438768 -0.0041671362 -10.821767 0 1245500 -10.821767 -10.821767 0.0049958448 -0.0044751653 0.017921684 0.0015410152 -10.821767 0 1245600 -10.821767 -10.821767 0.00088356012 0.0008192661 -0.00023641705 0.0020678313 -10.821767 0 1245700 -10.821767 -10.821767 8.4336597e-05 0.00023426424 -1.2154493e-05 3.0900044e-05 -10.821767 0 1245800 -10.821767 -10.821767 8.2154831e-07 -6.3545858e-07 2.0660789e-06 1.0340246e-06 -10.821767 0 1245819 -10.821767 -10.821767 -1.4655206e-07 -1.7148836e-07 9.6745748e-08 -3.6491356e-07 -10.821767 0 Loop time of 3.9512 on 1 procs for 647 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 = -10.821367607 -10.8217673373 -10.8217673373 Force two-norm initial, final = 0.073926 1.11047e-09 Force max component initial, final = 0.0710829 9.59848e-10 Final line search alpha, max atom move = 1 9.59848e-10 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3622 | 3.3622 | 3.3622 | 0.0 | 85.09 Neigh | 0.09301 | 0.09301 | 0.09301 | 0.0 | 2.35 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 3.89 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.03 Other | | 0.3406 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1245819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245819 -10.827644 -10.827644 -8.7055935 4.238337 -2.8536229 -27.501495 -10.827644 0 1245900 -10.828063 -10.828063 0.14735136 1.3702755 1.0306161 -1.9588375 -10.828063 0 1246000 -10.828065 -10.828065 -0.054921077 -0.16859782 -0.056375463 0.060210058 -10.828065 0 1246100 -10.828065 -10.828065 -0.043410715 -0.033442081 -0.051581877 -0.045208187 -10.828065 0 1246200 -10.828065 -10.828065 0.0053338832 0.01133652 0.0041872348 0.00047789513 -10.828065 0 1246300 -10.828065 -10.828065 0.012625958 0.023162015 0.024250303 -0.0095344428 -10.828065 0 1246400 -10.828065 -10.828065 0.00037404453 0.00075577284 0.00038549563 -1.913487e-05 -10.828065 0 1246500 -10.828065 -10.828065 1.7929825e-06 6.4589562e-06 -2.6051483e-07 -8.1949378e-07 -10.828065 0 1246507 -10.828065 -10.828065 1.9531923e-07 5.034139e-07 -1.0627398e-06 1.1452836e-06 -10.828065 0 Loop time of 4.1903 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8276438202 -10.8280650685 -10.8280650685 Force two-norm initial, final = 0.0751915 5.80285e-09 Force max component initial, final = 0.0723069 3.01138e-09 Final line search alpha, max atom move = 1 3.01138e-09 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5245 | 3.5245 | 3.5245 | 0.0 | 84.11 Neigh | 0.046192 | 0.046192 | 0.046192 | 0.0 | 1.10 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 3.79 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.4592 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1246507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246507 -10.833716 -10.833716 -8.0777745 4.1864537 -2.6357692 -25.784008 -10.833716 0 1246600 -10.834074 -10.834074 0.079387835 -0.42649135 0.85485164 -0.19019678 -10.834074 0 1246700 -10.834091 -10.834091 0.034222933 0.057165271 0.01156582 0.033937707 -10.834091 0 1246800 -10.834091 -10.834091 -0.11444269 -0.11799056 -0.077947418 -0.14739009 -10.834091 0 1246900 -10.834091 -10.834091 -0.0095324008 -0.015414195 -0.01393267 0.00074966233 -10.834091 0 1247000 -10.834091 -10.834091 5.686171e-05 0.0010556566 0.000798887 -0.0016839585 -10.834091 0 1247019 -10.834091 -10.834091 0.00023344959 0.00023489228 0.00027742593 0.00018803055 -10.834091 0 Loop time of 3.13488 on 1 procs for 512 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 = -10.8337158506 -10.8340913984 -10.8340913984 Force two-norm initial, final = 0.0705953 1.09159e-06 Force max component initial, final = 0.0677655 7.28944e-07 Final line search alpha, max atom move = 1 7.28944e-07 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7373 | 2.7373 | 2.7373 | 0.0 | 87.32 Neigh | 0.042167 | 0.042167 | 0.042167 | 0.0 | 1.35 Comm | 0.059209 | 0.059209 | 0.059209 | 0.0 | 1.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.03 Other | | 0.2949 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1247019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247019 -10.838859 -10.838859 -6.6121248 3.6936628 -2.1690972 -21.36094 -10.838859 0 1247100 -10.839119 -10.839119 -0.0021788438 0.096270945 0.053010091 -0.15581757 -10.839119 0 1247200 -10.83912 -10.83912 -0.015889181 0.058692575 -0.09590112 -0.010458998 -10.83912 0 1247300 -10.83912 -10.83912 -0.00030827203 -0.0004913899 -0.00075786856 0.00032444238 -10.83912 0 1247400 -10.83912 -10.83912 0.00018186678 2.1686918e-05 0.00036671888 0.00015719453 -10.83912 0 1247470 -10.83912 -10.83912 0.00021785457 0.00051333135 -1.8742184e-05 0.00015897453 -10.83912 0 Loop time of 2.80179 on 1 procs for 451 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 = -10.8388593501 -10.8391198232 -10.8391198232 Force two-norm initial, final = 0.0585977 1.42927e-06 Force max component initial, final = 0.0561217 1.3481e-06 Final line search alpha, max atom move = 1 1.3481e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3355 | 2.3355 | 2.3355 | 0.0 | 83.36 Neigh | 0.049648 | 0.049648 | 0.049648 | 0.0 | 1.77 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 4.68 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.03 Other | | 0.2844 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1247470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247470 -10.842248 -10.842248 -4.2466856 2.6348062 -1.4468131 -13.92805 -10.842248 0 1247500 -10.842354 -10.842354 0.23786836 0.15362733 0.35900763 0.20097012 -10.842354 0 1247600 -10.842361 -10.842361 -0.018925218 -0.011256334 -0.0072917283 -0.038227593 -10.842361 0 1247700 -10.842361 -10.842361 -0.054626941 -0.072572133 -0.019294636 -0.072014056 -10.842361 0 1247800 -10.842361 -10.842361 -0.012545108 0.016336177 -0.019446714 -0.034524787 -10.842361 0 1247900 -10.842361 -10.842361 0.0011778269 -0.00083248036 0.0030716008 0.0012943602 -10.842361 0 1248000 -10.842361 -10.842361 0.0014336536 0.0028930866 0.0001463078 0.0012615663 -10.842361 0 1248100 -10.842361 -10.842361 -0.00012908588 0.00044782022 -0.0001120239 -0.00072305397 -10.842361 0 1248181 -10.842361 -10.842361 1.5247223e-07 -4.6907336e-06 7.4223879e-06 -2.2742377e-06 -10.842361 0 Loop time of 4.29214 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8422480838 -10.8423611351 -10.8423611351 Force two-norm initial, final = 0.0383473 4.691e-08 Force max component initial, final = 0.0365835 1.94935e-08 Final line search alpha, max atom move = 0.5 9.74675e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.749 | 3.749 | 3.749 | 0.0 | 87.34 Neigh | 0.047199 | 0.047199 | 0.047199 | 0.0 | 1.10 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 5.05 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.03 Other | | 0.2778 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248181 -10.843181 -10.843181 -1.0723854 1.0555741 -0.52295266 -3.7497778 -10.843181 0 1248200 -10.843192 -10.843192 0.12865245 0.21061264 0.32473333 -0.1493886 -10.843192 0 1248300 -10.843194 -10.843194 -0.077142369 -0.14998742 -0.29405931 0.21261962 -10.843194 0 1248400 -10.843194 -10.843194 0.067169579 0.076095767 0.1115136 0.013899367 -10.843194 0 1248500 -10.843194 -10.843194 -0.048460192 -0.0056668223 -0.034652018 -0.10506173 -10.843194 0 1248600 -10.843194 -10.843194 0.03622918 0.03899086 -0.027034512 0.096731193 -10.843194 0 1248700 -10.843194 -10.843194 -0.00040002167 -0.00024804452 -0.00029664201 -0.00065537848 -10.843194 0 1248800 -10.843194 -10.843194 0.000324987 0.00044810297 0.00033818815 0.00018866989 -10.843194 0 1248820 -10.843194 -10.843194 0.00013345225 0.00013866234 9.2090473e-05 0.00016960394 -10.843194 0 Loop time of 3.8228 on 1 procs for 639 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 = -10.8431807971 -10.8431944243 -10.8431944243 Force two-norm initial, final = 0.0107322 6.26105e-07 Force max component initial, final = 0.00984756 4.45418e-07 Final line search alpha, max atom move = 1 4.45418e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 91.84 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.05 Comm | 0.083109 | 0.083109 | 0.083109 | 0.0 | 2.17 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.03 Other | | 0.2253 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248820 -10.841389 -10.841389 2.406873 -0.88827206 0.42155417 7.6873368 -10.841389 0 1248900 -10.841424 -10.841424 -0.074038664 -0.18155509 -0.01782399 -0.022736908 -10.841424 0 1249000 -10.841425 -10.841425 0.00063380823 0.0072584942 -0.001841241 -0.0035158285 -10.841425 0 1249100 -10.841425 -10.841425 0.0056055381 0.010353857 -0.001148181 0.0076109381 -10.841425 0 1249200 -10.841425 -10.841425 0.001531048 0.0054644924 0.00084219801 -0.0017135463 -10.841425 0 1249212 -10.841425 -10.841425 0.00013942138 0.00011052745 2.4750764e-05 0.00028298593 -10.841425 0 Loop time of 2.36391 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 = -10.841388798 -10.8414246368 -10.8414246368 Force two-norm initial, final = 0.0209205 1.70087e-06 Force max component initial, final = 0.0201874 7.43114e-07 Final line search alpha, max atom move = 1 7.43114e-07 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0203 | 2.0203 | 2.0203 | 0.0 | 85.47 Neigh | 0.023586 | 0.023586 | 0.023586 | 0.0 | 1.00 Comm | 0.066628 | 0.066628 | 0.066628 | 0.0 | 2.82 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.03 Other | | 0.2524 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249212 -10.837207 -10.837207 5.6384576 -2.6796805 1.3759582 18.219095 -10.837207 0 1249300 -10.837379 -10.837379 0.13470147 -0.15247697 0.11927963 0.43730173 -10.837379 0 1249400 -10.837379 -10.837379 0.10872414 0.073220979 0.089917322 0.16303411 -10.837379 0 1249500 -10.837379 -10.837379 0.063993063 0.11381018 0.066213873 0.011955138 -10.837379 0 1249600 -10.837379 -10.837379 0.010193313 -0.031871197 0.011593842 0.050857295 -10.837379 0 1249700 -10.837379 -10.837379 0.016459389 0.008315053 0.042044636 -0.0009815229 -10.837379 0 1249800 -10.837379 -10.837379 -0.030939947 -0.016325931 -0.045781375 -0.030712536 -10.837379 0 1249900 -10.837379 -10.837379 0.0096546342 -0.0077459438 0.012700981 0.024008865 -10.837379 0 1249955 -10.837379 -10.837379 -0.0004162193 -0.0012437575 -0.00011488591 0.00010998553 -10.837379 0 Loop time of 4.46666 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8372068485 -10.8373793366 -10.8373793366 Force two-norm initial, final = 0.0496839 4.04872e-06 Force max component initial, final = 0.0478487 3.26757e-06 Final line search alpha, max atom move = 1 3.26757e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9134 | 3.9134 | 3.9134 | 0.0 | 87.61 Neigh | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.10 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 3.96 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.49 Other | | 0.3502 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249955 -10.831416 -10.831416 8.1295994 -3.9524632 2.1877668 26.153495 -10.831416 0 1250000 -10.831742 -10.831742 -0.074681598 -0.73409519 0.83483493 -0.32478453 -10.831742 0 1250100 -10.831756 -10.831756 0.037356647 -0.42117704 0.33592336 0.19732362 -10.831756 0 1250200 -10.831757 -10.831757 0.019112225 0.11411917 -0.045624976 -0.011157522 -10.831757 0 1250300 -10.831757 -10.831757 0.034335398 0.014752671 0.083702681 0.00455084 -10.831757 0 1250400 -10.831757 -10.831757 -0.00031784421 -0.0006430147 -0.0074274987 0.0071169808 -10.831757 0 1250500 -10.831757 -10.831757 -0.00049435662 -0.00045365213 -0.00032062708 -0.00070879064 -10.831757 0 1250600 -10.831757 -10.831757 4.9528409e-05 0.00021268177 -7.5688287e-05 1.1591742e-05 -10.831757 0 1250638 -10.831757 -10.831757 -5.6466972e-05 -0.00016032946 2.6079865e-05 -3.5151321e-05 -10.831757 0 Loop time of 4.16143 on 1 procs for 683 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 = -10.8314156161 -10.8317570054 -10.8317570054 Force two-norm initial, final = 0.0713793 4.63016e-07 Force max component initial, final = 0.0687012 4.21359e-07 Final line search alpha, max atom move = 1 4.21359e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5037 | 3.5037 | 3.5037 | 0.0 | 84.20 Neigh | 0.10776 | 0.10776 | 0.10776 | 0.0 | 2.59 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 1.56 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.03 Other | | 0.4833 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1250638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250638 -10.824903 -10.824903 9.6254257 -4.5744128 2.6981728 30.752517 -10.824903 0 1250700 -10.825353 -10.825353 -0.69406001 -0.65431334 -0.045217128 -1.3826496 -10.825353 0 1250800 -10.825362 -10.825362 0.018513874 -0.011776533 0.014175528 0.053142625 -10.825362 0 1250900 -10.825362 -10.825362 0.032690542 0.019408958 0.036930642 0.041732025 -10.825362 0 1251000 -10.825362 -10.825362 -0.046085683 -0.086730026 -0.031274736 -0.020252287 -10.825362 0 1251100 -10.825362 -10.825362 -4.2679089e-05 -2.0791822e-05 -9.9435718e-05 -7.8097282e-06 -10.825362 0 1251200 -10.825362 -10.825362 -3.6529021e-07 -2.1274672e-07 -9.227951e-07 3.9671186e-08 -10.825362 0 1251215 -10.825362 -10.825362 4.2347478e-08 -9.1166652e-08 1.1070211e-07 1.0750697e-07 -10.825362 0 Loop time of 3.53008 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 = -10.8249026707 -10.8253617584 -10.8253617584 Force two-norm initial, final = 0.0839077 4.81584e-10 Force max component initial, final = 0.080807 2.90973e-10 Final line search alpha, max atom move = 1 2.90973e-10 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.012 | 3.012 | 3.012 | 0.0 | 85.32 Neigh | 0.052372 | 0.052372 | 0.052372 | 0.0 | 1.48 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 3.36 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.03 Other | | 0.3457 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1251215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251215 -10.818395 -10.818395 10.050055 -4.7305802 2.8714897 32.009256 -10.818395 0 1251300 -10.818879 -10.818879 0.076977237 0.0088688067 -0.13884218 0.36090509 -10.818879 0 1251400 -10.818884 -10.818884 -0.1256037 -0.23559686 -0.1147574 -0.026456834 -10.818884 0 1251500 -10.818885 -10.818885 -0.040368939 -0.029853448 -0.11283871 0.02158534 -10.818885 0 1251600 -10.818885 -10.818885 0.009493154 0.042235546 0.0018789249 -0.015635009 -10.818885 0 1251700 -10.818885 -10.818885 0.0025055305 -0.0033951246 0.011931937 -0.0010202206 -10.818885 0 1251800 -10.818885 -10.818885 0.0043602998 0.0019904723 0.0014001268 0.0096903003 -10.818885 0 1251900 -10.818885 -10.818885 0.0026478778 0.0051397897 0.00092430927 0.0018795344 -10.818885 0 1251935 -10.818885 -10.818885 9.7561807e-05 0.00090649315 -0.00059838293 -1.5424801e-05 -10.818885 0 Loop time of 4.35103 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 = -10.8183948162 -10.8188848742 -10.8188848742 Force two-norm initial, final = 0.0873252 3.10719e-06 Force max component initial, final = 0.0841411 2.38416e-06 Final line search alpha, max atom move = 1 2.38416e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7161 | 3.7161 | 3.7161 | 0.0 | 85.41 Neigh | 0.047345 | 0.047345 | 0.047345 | 0.0 | 1.09 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 3.77 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.4218 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1251935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251935 -10.812383 -10.812383 9.6015847 -4.7500347 2.7938163 30.760972 -10.812383 0 1252000 -10.812805 -10.812805 0.77578356 0.15573819 1.7365961 0.43501642 -10.812805 0 1252100 -10.812819 -10.812819 0.36025177 0.059766455 0.48045191 0.54053694 -10.812819 0 1252200 -10.812823 -10.812823 0.22697916 0.44123622 0.49232653 -0.25262529 -10.812823 0 1252300 -10.81283 -10.81283 0.10307901 -0.65657745 0.50283153 0.46298296 -10.81283 0 1252400 -10.812831 -10.812831 0.012433114 0.012456569 -0.0042056685 0.029048441 -10.812831 0 1252500 -10.812831 -10.812831 0.00011505762 0.00029238856 -0.00018247107 0.00023525537 -10.812831 0 1252600 -10.812831 -10.812831 3.2102968e-06 1.7948587e-06 -1.5523057e-06 9.3883374e-06 -10.812831 0 1252641 -10.812831 -10.812831 -2.3858163e-09 -9.7918121e-09 7.7145322e-09 -5.080169e-09 -10.812831 0 Loop time of 4.27029 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.812382646 -10.812831294 -10.812831294 Force two-norm initial, final = 0.0839824 4.52794e-09 Force max component initial, final = 0.0808929 1.04589e-09 Final line search alpha, max atom move = 0.5 5.22944e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7088 | 3.7088 | 3.7088 | 0.0 | 86.85 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 0.68 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 2.88 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.51 Other | | 0.3877 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1252641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252641 -10.807164 -10.807164 8.6329244 -4.3889491 2.5201769 27.767545 -10.807164 0 1252700 -10.807519 -10.807519 -0.35674036 0.98356176 0.47624472 -2.5300276 -10.807519 0 1252800 -10.807528 -10.807528 0.003105988 -0.0028440623 -0.0016662443 0.013828271 -10.807528 0 1252900 -10.807528 -10.807528 -0.00163344 -0.0051165388 -0.0061568671 0.0063730858 -10.807528 0 1253000 -10.807528 -10.807528 0.00015262177 0.0012518713 -0.00084080009 4.679409e-05 -10.807528 0 1253004 -10.807528 -10.807528 -0.00021347663 2.1831337e-05 1.7717733e-05 -0.00067997897 -10.807528 0 Loop time of 2.23705 on 1 procs for 363 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 = -10.8071636651 -10.8075282091 -10.8075282091 Force two-norm initial, final = 0.0758286 2.53301e-06 Force max component initial, final = 0.0730509 1.78884e-06 Final line search alpha, max atom move = 1 1.78884e-06 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8879 | 1.8879 | 1.8879 | 0.0 | 84.39 Neigh | 0.027932 | 0.027932 | 0.027932 | 0.0 | 1.25 Comm | 0.053771 | 0.053771 | 0.053771 | 0.0 | 2.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.2666 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253004 -10.802871 -10.802871 7.1862327 -3.8593149 2.0563706 23.361642 -10.802871 0 1253100 -10.803132 -10.803132 0.00049158466 0.13629747 -0.066908383 -0.067914331 -10.803132 0 1253200 -10.803132 -10.803132 -0.13579138 -0.12355884 -0.15451171 -0.12930358 -10.803132 0 1253300 -10.803132 -10.803132 -0.0014047247 0.014532419 -0.029904848 0.011158255 -10.803132 0 1253400 -10.803132 -10.803132 -0.012089334 -0.029623206 0.016275719 -0.022920515 -10.803132 0 1253500 -10.803132 -10.803132 -0.0027430322 -0.0053897595 0.001856606 -0.004695943 -10.803132 0 1253556 -10.803132 -10.803132 -0.00012373172 8.1576677e-05 -0.00012921235 -0.00032355948 -10.803132 0 Loop time of 3.31902 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 = -10.8028707324 -10.8031321924 -10.8031321924 Force two-norm initial, final = 0.0638613 1.04209e-06 Force max component initial, final = 0.0614835 8.51534e-07 Final line search alpha, max atom move = 1 8.51534e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7727 | 2.7727 | 2.7727 | 0.0 | 83.54 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 0.71 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 4.02 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.03 Other | | 0.3881 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 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 : 1253556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253556 -10.799516 -10.799516 5.455643 -3.3081485 1.6026341 18.072443 -10.799516 0 1253600 -10.799668 -10.799668 -0.25594918 0.13194778 -0.24750529 -0.65229001 -10.799668 0 1253700 -10.799675 -10.799675 0.015102095 0.0020465281 0.36367775 -0.32041799 -10.799675 0 1253800 -10.799677 -10.799677 -0.10959675 -0.28796396 0.15751744 -0.19834372 -10.799677 0 1253900 -10.799678 -10.799678 -0.1519654 -0.081349526 -0.20319188 -0.17135478 -10.799678 0 1254000 -10.799679 -10.799679 0.0032060857 0.0074809016 0.0054533889 -0.0033160334 -10.799679 0 1254100 -10.799679 -10.799679 -0.00092207742 -0.00067295606 -0.00085952993 -0.0012337463 -10.799679 0 1254200 -10.799679 -10.799679 7.2994802e-05 -0.00014013721 -0.00022148274 0.00058060436 -10.799679 0 1254259 -10.799679 -10.799679 1.1398471e-05 1.031261e-05 1.229812e-05 1.1584681e-05 -10.799679 0 Loop time of 4.2292 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7995162757 -10.7996787966 -10.7996787966 Force two-norm initial, final = 0.0495934 2.41863e-07 Force max component initial, final = 0.047579 5.37359e-08 Final line search alpha, max atom move = 0.5 2.6868e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5925 | 3.5925 | 3.5925 | 0.0 | 84.95 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 0.56 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 3.47 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.42 Other | | 0.4485 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254259 -10.797072 -10.797072 3.6605653 -2.7861478 1.0900606 12.677783 -10.797072 0 1254300 -10.797153 -10.797153 -0.10671197 -1.5250365 0.75972066 0.44517997 -10.797153 0 1254400 -10.797156 -10.797156 0.0050525348 0.04088563 -0.066626703 0.040898677 -10.797156 0 1254500 -10.797157 -10.797157 0.00095859134 -0.041998799 0.019968714 0.024905859 -10.797157 0 1254600 -10.797157 -10.797157 0.0012068692 0.024527082 -0.037614885 0.016708411 -10.797157 0 1254700 -10.797157 -10.797157 -0.00041732108 -0.0013481915 -0.0015644295 0.0016606578 -10.797157 0 1254800 -10.797157 -10.797157 -8.3060829e-05 -0.00020729141 -0.00019186093 0.00014996985 -10.797157 0 1254854 -10.797157 -10.797157 -1.9400216e-05 -8.5168582e-05 -6.848939e-05 9.5457324e-05 -10.797157 0 Loop time of 3.53951 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 = -10.7970722422 -10.7971565895 -10.7971565895 Force two-norm initial, final = 0.0350666 4.04783e-07 Force max component initial, final = 0.0333852 2.51371e-07 Final line search alpha, max atom move = 1 2.51371e-07 Iterations, force evaluations = 595 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2074 | 3.2074 | 3.2074 | 0.0 | 90.62 Neigh | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.12 Comm | 0.057376 | 0.057376 | 0.057376 | 0.0 | 1.62 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.03 Other | | 0.2691 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254854 -10.795537 -10.795537 2.1030254 -1.9201687 0.57802277 7.6512222 -10.795537 0 1254900 -10.795568 -10.795568 -0.051101813 -0.062952067 -0.23995105 0.14959767 -10.795568 0 1255000 -10.79557 -10.79557 -0.26415382 -0.32172596 -0.38037968 -0.090355831 -10.79557 0 1255100 -10.79557 -10.79557 0.0091093451 0.1062074 -0.072025583 -0.0068537858 -10.79557 0 1255200 -10.79557 -10.79557 -0.00066979178 0.012991128 -0.0041243638 -0.01087614 -10.79557 0 1255300 -10.79557 -10.79557 -5.844321e-05 -0.00022039433 0.00046591393 -0.00042084923 -10.79557 0 1255400 -10.79557 -10.79557 -0.00010115937 -4.8159266e-05 -0.00012557503 -0.00012974382 -10.79557 0 1255446 -10.79557 -10.79557 4.7859791e-06 -1.1954089e-05 6.5317331e-06 1.9780294e-05 -10.79557 0 Loop time of 3.53741 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 = -10.7955370073 -10.7955699318 -10.7955699318 Force two-norm initial, final = 0.0213251 7.38841e-08 Force max component initial, final = 0.0201521 5.20978e-08 Final line search alpha, max atom move = 1 5.20978e-08 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0249 | 3.0249 | 3.0249 | 0.0 | 85.51 Neigh | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.06 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 3.34 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.61 Other | | 0.3706 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255446 -10.794927 -10.794927 0.72111734 -0.83201577 0.17240268 2.8229651 -10.794927 0 1255500 -10.794932 -10.794932 -0.030531493 -0.023392471 -0.014546019 -0.053655988 -10.794932 0 1255600 -10.794933 -10.794933 0.0016372679 0.0015032121 0.0028118369 0.00059675455 -10.794933 0 1255700 -10.794933 -10.794933 -0.00012590405 -0.001739417 0.00083507966 0.00052662517 -10.794933 0 1255800 -10.794933 -10.794933 -2.9713223e-08 1.7276231e-07 -5.5034659e-08 -2.0686732e-07 -10.794933 0 1255900 -10.794933 -10.794933 -9.8094116e-06 6.5407125e-06 -1.7164029e-05 -1.8804918e-05 -10.794933 0 1256000 -10.794933 -10.794933 -1.9087857e-06 -3.3969169e-06 1.1922097e-06 -3.52165e-06 -10.794933 0 1256018 -10.794933 -10.794933 1.3506677e-06 -1.6030433e-05 4.490087e-06 1.5592349e-05 -10.794933 0 Loop time of 3.3849 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7949265617 -10.7949325118 -10.7949325118 Force two-norm initial, final = 0.0080121 6.05672e-08 Force max component initial, final = 0.00743606 4.22284e-08 Final line search alpha, max atom move = 1 4.22284e-08 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0547 | 3.0547 | 3.0547 | 0.0 | 90.24 Neigh | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.03 Comm | 0.056218 | 0.056218 | 0.056218 | 0.0 | 1.66 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.2715 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256018 -10.795252 -10.795252 -0.68508442 0.089348564 -0.19502371 -1.9495781 -10.795252 0 1256100 -10.795255 -10.795255 0.10837648 0.17774778 0.036462834 0.11091883 -10.795255 0 1256200 -10.795255 -10.795255 -0.0010343579 -0.038752404 0.047170979 -0.011521649 -10.795255 0 1256300 -10.795255 -10.795255 -0.032678317 -0.0080378601 -0.060653802 -0.029343288 -10.795255 0 1256400 -10.795255 -10.795255 0.033828449 0.045668324 0.014351403 0.041465619 -10.795255 0 1256500 -10.795255 -10.795255 -0.0061771032 0.011053562 -0.028097615 -0.0014872561 -10.795255 0 1256600 -10.795255 -10.795255 -0.022271047 -0.024483278 -0.0238267 -0.018503162 -10.795255 0 1256700 -10.795255 -10.795255 0.00026514293 -0.0055138344 -0.0015665643 0.0078758275 -10.795255 0 1256800 -10.795255 -10.795255 0.00038196774 0.0017748539 -0.0010592572 0.00043030658 -10.795255 0 1256829 -10.795255 -10.795255 0.00043643697 0.00059112728 -5.1429694e-05 0.00076961332 -10.795255 0 Loop time of 4.78822 on 1 procs for 811 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 = -10.7952524698 -10.7952547999 -10.7952547999 Force two-norm initial, final = 0.00528269 2.5933e-06 Force max component initial, final = 0.00513565 2.02734e-06 Final line search alpha, max atom move = 1 2.02734e-06 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3486 | 4.3486 | 4.3486 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 2.11 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.03 Other | | 0.3365 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1256829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256829 -10.796503 -10.796503 -2.0387908 1.0704353 -0.58191786 -6.6048897 -10.796503 0 1256900 -10.796525 -10.796525 0.11835317 0.13757795 0.14109228 0.076389282 -10.796525 0 1257000 -10.796525 -10.796525 -0.00077151299 -0.010139503 0.0019973535 0.0058276106 -10.796525 0 1257100 -10.796525 -10.796525 -0.0052867743 -0.0030837011 -0.0081049576 -0.0046716644 -10.796525 0 1257200 -10.796525 -10.796525 5.6416255e-05 1.7362358e-05 9.6373734e-05 5.5512672e-05 -10.796525 0 1257300 -10.796525 -10.796525 5.3060366e-06 -4.3029189e-06 1.5212001e-05 5.0090278e-06 -10.796525 0 1257400 -10.796525 -10.796525 1.0531272e-06 2.1589161e-07 1.9162029e-06 1.0272871e-06 -10.796525 0 1257500 -10.796525 -10.796525 1.4058354e-07 -1.0234493e-07 3.8945088e-07 1.3464469e-07 -10.796525 0 1257600 -10.796525 -10.796525 -1.5152677e-08 -3.0343717e-08 -2.9357118e-08 1.4242804e-08 -10.796525 0 1257640 -10.796525 -10.796525 8.9060935e-10 1.2348685e-09 1.3349075e-09 1.0205201e-10 -10.796525 0 Loop time of 4.82004 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 = -10.7965032847 -10.7965250372 -10.7965250372 Force two-norm initial, final = 0.0180278 5.74124e-12 Force max component initial, final = 0.0173983 3.51605e-12 Final line search alpha, max atom move = 1 3.51605e-12 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0393 | 4.0393 | 4.0393 | 0.0 | 83.80 Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.04 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 3.79 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.03 Other | | 0.594 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1257640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257640 -10.798665 -10.798665 -3.4355213 1.9661633 -1.0496024 -11.223125 -10.798665 0 1257700 -10.798727 -10.798727 -0.068294507 0.17273259 -0.24821404 -0.12940207 -10.798727 0 1257800 -10.798728 -10.798728 0.048373564 0.059976745 0.067116207 0.018027739 -10.798728 0 1257900 -10.798728 -10.798728 -0.025946925 0.049670504 -0.078451649 -0.049059628 -10.798728 0 1258000 -10.798728 -10.798728 0.010505543 0.014171347 0.0078153147 0.0095299682 -10.798728 0 1258100 -10.798728 -10.798728 0.004991459 -0.0024217158 -0.0021234976 0.019519591 -10.798728 0 1258200 -10.798728 -10.798728 0.00012571455 -0.00013712548 7.2332187e-06 0.00050703592 -10.798728 0 1258300 -10.798728 -10.798728 3.8869969e-06 -1.6069714e-06 -3.4629189e-07 1.3614254e-05 -10.798728 0 1258346 -10.798728 -10.798728 3.4571235e-09 2.1202548e-07 -1.8107049e-07 -2.0583613e-08 -10.798728 0 Loop time of 4.23994 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7986646397 -10.7987284409 -10.7987284409 Force two-norm initial, final = 0.0307201 1.04701e-08 Force max component initial, final = 0.0295605 2.68369e-09 Final line search alpha, max atom move = 0.5 1.34185e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5155 | 3.5155 | 3.5155 | 0.0 | 82.91 Neigh | 0.024636 | 0.024636 | 0.024636 | 0.0 | 0.58 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 4.81 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.52 Other | | 0.4736 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1258346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258346 -10.80173 -10.80173 -4.8892402 2.5834919 -1.521699 -15.729514 -10.80173 0 1258400 -10.801848 -10.801848 -0.16677308 -0.17212651 -0.61359741 0.28540469 -10.801848 0 1258500 -10.801856 -10.801856 -0.095765606 -0.1985718 -0.28789613 0.19917111 -10.801856 0 1258600 -10.801857 -10.801857 0.09423903 -0.001403126 0.045496251 0.23862396 -10.801857 0 1258700 -10.801857 -10.801857 0.0018515791 0.0010585504 0.002455603 0.0020405839 -10.801857 0 1258800 -10.801857 -10.801857 0.031436809 0.061918093 -0.007316116 0.039708451 -10.801857 0 1258900 -10.801857 -10.801857 0.0035540542 0.0054831732 0.0018732154 0.003305774 -10.801857 0 1259000 -10.801857 -10.801857 0.00017319337 -0.00013257233 0.0016323588 -0.00098020634 -10.801857 0 1259100 -10.801857 -10.801857 -0.0017326067 -0.0024297164 -0.0016084731 -0.0011596306 -10.801857 0 1259200 -10.801857 -10.801857 -1.5814118e-06 -2.069679e-06 6.3655747e-06 -9.0401311e-06 -10.801857 0 1259215 -10.801857 -10.801857 1.39636e-05 -1.5388432e-07 1.6778176e-05 2.5266509e-05 -10.801857 0 Loop time of 5.21059 on 1 procs for 869 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 = -10.8017300962 -10.8018574148 -10.8018574148 Force two-norm initial, final = 0.0429988 8.01835e-08 Force max component initial, final = 0.0414228 6.65384e-08 Final line search alpha, max atom move = 1 6.65384e-08 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.349 | 4.349 | 4.349 | 0.0 | 83.47 Neigh | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.84 Comm | 0.17321 | 0.17321 | 0.17321 | 0.0 | 3.32 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.42 Other | | 0.6219 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1259215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259215 -10.805703 -10.805703 -6.1506085 3.2708818 -1.8709892 -19.851718 -10.805703 0 1259300 -10.805906 -10.805906 0.13557537 0.11994649 0.1876908 0.099088807 -10.805906 0 1259400 -10.805908 -10.805908 0.05406733 0.011414995 0.12844386 0.022343131 -10.805908 0 1259500 -10.805909 -10.805909 0.021707652 0.018496623 0.03612092 0.010505413 -10.805909 0 1259600 -10.80591 -10.80591 0.028643739 -0.062692169 -0.038006798 0.18663018 -10.80591 0 1259700 -10.80591 -10.80591 0.040730026 0.05727459 0.072006657 -0.0070911705 -10.80591 0 1259800 -10.80591 -10.80591 -0.024368755 -0.029791486 -0.018932434 -0.024382345 -10.80591 0 1259900 -10.80591 -10.80591 -0.0014690456 -0.016495139 -0.0057064825 0.017794484 -10.80591 0 1260000 -10.80591 -10.80591 -0.0003089541 -0.001012558 0.001997613 -0.0019119172 -10.80591 0 1260100 -10.80591 -10.80591 -0.0001214141 0.00061633547 -0.00074988087 -0.0002306969 -10.80591 0 1260175 -10.80591 -10.80591 0.00034113974 0.00018048224 0.00038527814 0.00045765885 -10.80591 0 Loop time of 5.77353 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8057032874 -10.8059102403 -10.8059102403 Force two-norm initial, final = 0.0542699 2.46489e-06 Force max component initial, final = 0.0522658 1.20495e-06 Final line search alpha, max atom move = 1 1.20495e-06 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8534 | 4.8534 | 4.8534 | 0.0 | 84.06 Neigh | 0.028771 | 0.028771 | 0.028771 | 0.0 | 0.50 Comm | 0.2785 | 0.2785 | 0.2785 | 0.0 | 4.82 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.39 Other | | 0.5902 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1260175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260175 -10.810569 -10.810569 -7.320565 3.8323489 -2.2161954 -23.577849 -10.810569 0 1260200 -10.810838 -10.810838 2.5545425 0.22390582 1.6159848 5.8237367 -10.810838 0 1260300 -10.810866 -10.810866 0.13543024 0.028756104 0.27429203 0.1032426 -10.810866 0 1260400 -10.810866 -10.810866 0.022256344 0.021503297 0.011048202 0.034217532 -10.810866 0 1260500 -10.810866 -10.810866 -0.002136736 -0.0070685192 -0.0013241135 0.0019824246 -10.810866 0 1260600 -10.810866 -10.810866 -0.0012281099 -0.0031464044 0.00015484944 -0.00069277474 -10.810866 0 1260700 -10.810866 -10.810866 -0.00042638419 -0.0015093325 0.0003658367 -0.00013565678 -10.810866 0 1260800 -10.810866 -10.810866 -1.1614762e-05 -1.8511386e-05 -3.1425611e-05 1.5092711e-05 -10.810866 0 1260890 -10.810866 -10.810866 2.1996389e-08 -8.5909583e-07 4.2295515e-07 5.0212985e-07 -10.810866 0 Loop time of 4.2795 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8105688925 -10.8108657652 -10.8108657652 Force two-norm initial, final = 0.0644378 5.00482e-09 Force max component initial, final = 0.0620573 2.26017e-09 Final line search alpha, max atom move = 0.5 1.13008e-09 Iterations, force evaluations = 715 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5722 | 3.5722 | 3.5722 | 0.0 | 83.47 Neigh | 0.051244 | 0.051244 | 0.051244 | 0.0 | 1.20 Comm | 0.18431 | 0.18431 | 0.18431 | 0.0 | 4.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.03 Other | | 0.4702 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1260890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260890 -10.816245 -10.816245 -8.3160528 4.0791537 -2.4925129 -26.534799 -10.816245 0 1260900 -10.816532 -10.816532 -5.9986039 -13.078379 9.4810364 -14.398469 -10.816532 0 1261000 -10.816618 -10.816618 -0.98920732 -1.2409757 0.090784923 -1.8174312 -10.816618 0 1261100 -10.816625 -10.816625 0.23478797 -0.045321658 0.34843138 0.40125419 -10.816625 0 1261200 -10.816626 -10.816626 0.024907851 -0.016465252 -0.183554 0.27474281 -10.816626 0 1261300 -10.816627 -10.816627 0.049871781 -0.012422632 0.11292937 0.049108604 -10.816627 0 1261400 -10.816627 -10.816627 0.020327916 0.0271163 0.014410726 0.019456723 -10.816627 0 1261500 -10.816627 -10.816627 0.015918116 0.044010034 -0.004658839 0.0084031517 -10.816627 0 1261600 -10.816627 -10.816627 -0.0041299046 -0.010466766 -0.0054999261 0.003576978 -10.816627 0 1261700 -10.816627 -10.816627 -0.0027443124 -0.0043196403 -0.0024750861 -0.0014382107 -10.816627 0 1261800 -10.816627 -10.816627 -0.00016836592 -0.00024176124 -0.00017585819 -8.7478318e-05 -10.816627 0 1261807 -10.816627 -10.816627 -2.1884424e-07 -2.3391396e-05 -6.0718522e-05 8.3453386e-05 -10.816627 0 Loop time of 5.50918 on 1 procs for 917 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 = -10.8162449264 -10.8166267432 -10.8166267432 Force two-norm initial, final = 0.072436 2.92388e-07 Force max component initial, final = 0.0698154 2.19581e-07 Final line search alpha, max atom move = 1 2.19581e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8192 | 4.8192 | 4.8192 | 0.0 | 87.48 Neigh | 0.074625 | 0.074625 | 0.074625 | 0.0 | 1.35 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 2.67 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.03 Other | | 0.4663 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1261807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261807 -10.82251 -10.82251 -8.8933938 4.0313799 -2.5650219 -28.146539 -10.82251 0 1261900 -10.822941 -10.822941 -0.070082498 0.21672987 0.23084269 -0.65782005 -10.822941 0 1262000 -10.822944 -10.822944 -0.0064555208 0.068615708 0.13119935 -0.21918162 -10.822944 0 1262100 -10.822945 -10.822945 -0.035766723 0.0014736934 -0.16879495 0.060021083 -10.822945 0 1262200 -10.822947 -10.822947 -0.12239228 -0.19782953 0.081824617 -0.25117191 -10.822947 0 1262300 -10.822947 -10.822947 -0.0027425089 -0.0038685788 0.0012648069 -0.005623755 -10.822947 0 1262400 -10.822947 -10.822947 -0.00049017304 -0.0017874426 8.6785825e-05 0.00023013761 -10.822947 0 1262495 -10.822947 -10.822947 1.4833066e-06 6.9913112e-06 -7.3094317e-06 4.7680402e-06 -10.822947 0 Loop time of 4.12602 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8225098879 -10.8229473368 -10.8229473368 Force two-norm initial, final = 0.0767337 4.43307e-08 Force max component initial, final = 0.0740271 1.9218e-08 Final line search alpha, max atom move = 1 1.9218e-08 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3793 | 3.3793 | 3.3793 | 0.0 | 81.90 Neigh | 0.032803 | 0.032803 | 0.032803 | 0.0 | 0.80 Comm | 0.26121 | 0.26121 | 0.26121 | 0.0 | 6.33 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.03 Other | | 0.4512 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1262495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262495 -10.828958 -10.828958 -8.7806721 4.0203106 -2.4287871 -27.93354 -10.828958 0 1262500 -10.829243 -10.829243 7.8905133 10.359002 18.368323 -5.055785 -10.829243 0 1262600 -10.829395 -10.829395 0.035139587 0.058124862 0.15135894 -0.10406504 -10.829395 0 1262700 -10.829396 -10.829396 0.017098281 -0.0043373315 -0.029460733 0.085092906 -10.829396 0 1262800 -10.829396 -10.829396 0.081694106 0.0496321 0.030211828 0.16523839 -10.829396 0 1262900 -10.829396 -10.829396 -4.3175193e-05 -8.1425931e-05 -0.00044850972 0.00040041007 -10.829396 0 1263000 -10.829396 -10.829396 2.608679e-05 0.00021412192 2.3491956e-05 -0.00015935351 -10.829396 0 1263049 -10.829396 -10.829396 -0.00028721845 -0.0002966986 -0.00039088498 -0.00017407175 -10.829396 0 Loop time of 3.34396 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8289580921 -10.8293963085 -10.8293963085 Force two-norm initial, final = 0.0761634 1.37607e-06 Force max component initial, final = 0.0734374 1.02733e-06 Final line search alpha, max atom move = 1 1.02733e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9108 | 2.9108 | 2.9108 | 0.0 | 87.05 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 3.39 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 3.65 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.03 Other | | 0.1965 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1263049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263049 -10.834991 -10.834991 -7.8871911 3.7788061 -2.0754069 -25.364972 -10.834991 0 1263100 -10.835334 -10.835334 0.29005149 0.3014446 0.25212893 0.31658095 -10.835334 0 1263200 -10.835357 -10.835357 0.052947422 0.22747054 -0.027352301 -0.041275974 -10.835357 0 1263300 -10.835357 -10.835357 -0.16719874 -0.11792427 -0.080204471 -0.30346747 -10.835357 0 1263400 -10.835357 -10.835357 0.0061937596 0.0052016538 0.0072611899 0.006118435 -10.835357 0 1263500 -10.835357 -10.835357 -0.010707528 -0.012862901 -0.012700598 -0.0065590836 -10.835357 0 1263600 -10.835357 -10.835357 0.0044895934 0.0024720733 0.0030937872 0.0079029198 -10.835357 0 1263700 -10.835357 -10.835357 -0.00084553881 0.00071073267 0.0015830723 -0.0048304214 -10.835357 0 1263800 -10.835357 -10.835357 2.155388e-05 6.3501762e-05 1.2766649e-05 -1.1606772e-05 -10.835357 0 1263900 -10.835357 -10.835357 -8.633555e-06 -2.4937425e-05 -1.5530088e-05 1.4566848e-05 -10.835357 0 1264000 -10.835357 -10.835357 2.1424272e-07 9.6224724e-07 2.0397243e-07 -5.2349153e-07 -10.835357 0 1264004 -10.835357 -10.835357 3.7545124e-07 5.6772367e-07 -6.5320158e-08 6.2395022e-07 -10.835357 0 Loop time of 5.69611 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 = -10.8349911829 -10.8353574124 -10.8353574124 Force two-norm initial, final = 0.0692064 2.32489e-09 Force max component initial, final = 0.0666591 1.63989e-09 Final line search alpha, max atom move = 1 1.63989e-09 Iterations, force evaluations = 955 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.724 | 4.724 | 4.724 | 0.0 | 82.93 Neigh | 0.073564 | 0.073564 | 0.073564 | 0.0 | 1.29 Comm | 0.2503 | 0.2503 | 0.2503 | 0.0 | 4.39 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.39 Other | | 0.6256 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1264004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264004 -10.839835 -10.839835 -6.1523255 2.9952515 -1.4907829 -19.961445 -10.839835 0 1264100 -10.840064 -10.840064 -0.048850666 -0.093982151 0.022668274 -0.07523812 -10.840064 0 1264200 -10.840064 -10.840064 0.020028418 0.039597296 0.028755414 -0.0082674568 -10.840064 0 1264300 -10.840064 -10.840064 0.035401923 0.059150906 0.050616402 -0.0035615385 -10.840064 0 1264400 -10.840064 -10.840064 0.00242541 -0.0057137795 0.00084802926 0.01214198 -10.840064 0 1264500 -10.840064 -10.840064 0.00016852615 0.0002238191 -4.4545702e-05 0.00032630506 -10.840064 0 1264600 -10.840064 -10.840064 6.7480518e-05 8.9140074e-05 5.0517071e-05 6.2784409e-05 -10.840064 0 1264700 -10.840064 -10.840064 1.0498834e-05 2.1776584e-05 1.1863028e-05 -2.1431082e-06 -10.840064 0 1264800 -10.840064 -10.840064 -5.4598851e-06 -4.3718532e-06 -1.6056336e-06 -1.0402169e-05 -10.840064 0 1264900 -10.840064 -10.840064 -1.1446221e-07 -9.9477396e-08 -2.6827239e-07 2.4363169e-08 -10.840064 0 1265000 -10.840064 -10.840064 -3.9124456e-10 -1.0923257e-10 -3.8701887e-10 -6.7748225e-10 -10.840064 0 1265038 -10.840064 -10.840064 -7.0003755e-11 5.426834e-11 -8.6465423e-11 -1.7781418e-10 -10.840064 0 Loop time of 6.1688 on 1 procs for 1034 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8398346675 -10.8400640539 -10.8400640539 Force two-norm initial, final = 0.0544682 1.12818e-12 Force max component initial, final = 0.0524414 4.67181e-13 Final line search alpha, max atom move = 1 4.67181e-13 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0845 | 5.0845 | 5.0845 | 0.0 | 82.42 Neigh | 0.052004 | 0.052004 | 0.052004 | 0.0 | 0.84 Comm | 0.2855 | 0.2855 | 0.2855 | 0.0 | 4.63 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.36 Other | | 0.7241 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1265038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265038 -10.842672 -10.842672 -3.551088 1.6291973 -0.69897513 -11.583486 -10.842672 0 1265100 -10.842747 -10.842747 -0.76330531 -1.2443194 -0.37000114 -0.67559542 -10.842747 0 1265200 -10.84275 -10.84275 -0.26211868 -0.38083524 0.23596155 -0.64148235 -10.84275 0 1265300 -10.842752 -10.842752 0.072970792 0.15837102 0.21019977 -0.14965841 -10.842752 0 1265400 -10.842752 -10.842752 0.036990641 -0.013660391 -0.021791696 0.14642401 -10.842752 0 1265500 -10.842753 -10.842753 0.0022575108 0.0012951619 0.0015955336 0.0038818368 -10.842753 0 1265600 -10.842753 -10.842753 0.00047404928 -4.0790014e-05 0.0024934195 -0.0010304817 -10.842753 0 1265700 -10.842753 -10.842753 -1.0822209e-05 -5.3165265e-06 -3.2551597e-05 5.4014953e-06 -10.842753 0 1265800 -10.842753 -10.842753 1.5229045e-05 1.2488651e-06 3.1268316e-05 1.3169953e-05 -10.842753 0 1265846 -10.842753 -10.842753 5.4154491e-06 2.6213761e-06 9.2249585e-06 4.4000128e-06 -10.842753 0 Loop time of 4.80708 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8426720777 -10.8427525175 -10.8427525175 Force two-norm initial, final = 0.0315838 2.80683e-08 Force max component initial, final = 0.0304238 2.42267e-08 Final line search alpha, max atom move = 1 2.42267e-08 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0977 | 4.0977 | 4.0977 | 0.0 | 85.24 Neigh | 0.065204 | 0.065204 | 0.065204 | 0.0 | 1.36 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 4.66 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.03 Other | | 0.4182 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265846 -10.84291 -10.84291 -0.30540549 -0.22231042 0.18161621 -0.87552226 -10.84291 0 1265900 -10.842916 -10.842916 -0.064364219 0.26495618 -0.30004142 -0.15800742 -10.842916 0 1266000 -10.842916 -10.842916 -0.017716488 -0.064114514 0.034885261 -0.023920211 -10.842916 0 1266100 -10.842916 -10.842916 -0.018973065 -0.069029264 -0.0023228862 0.014432955 -10.842916 0 1266200 -10.842916 -10.842916 -7.9298826e-05 -0.0018304494 -0.00093109193 0.0025236449 -10.842916 0 1266300 -10.842916 -10.842916 -0.00081169409 0.00031052003 -0.00082422793 -0.0019213744 -10.842916 0 1266381 -10.842916 -10.842916 0.0003430959 0.00045702298 0.00016012788 0.00041213685 -10.842916 0 Loop time of 3.15543 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 = -10.8429101774 -10.84291643 -10.84291643 Force two-norm initial, final = 0.00314233 1.74952e-06 Force max component initial, final = 0.00229923 1.20019e-06 Final line search alpha, max atom move = 1 1.20019e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9657 | 2.9657 | 2.9657 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055023 | 0.055023 | 0.055023 | 0.0 | 1.74 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.1334 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266381 -10.840472 -10.840472 3.1510854 -2.1161788 1.1643479 10.405087 -10.840472 0 1266400 -10.840525 -10.840525 -1.7885308 -3.4272955 -0.64557248 -1.2927243 -10.840525 0 1266500 -10.840531 -10.840531 0.046923211 0.002222681 -0.20371843 0.34226538 -10.840531 0 1266600 -10.840532 -10.840532 0.054889411 0.076415165 0.1098222 -0.021569136 -10.840532 0 1266700 -10.840532 -10.840532 0.027348161 0.1682966 0.035868121 -0.12212024 -10.840532 0 1266800 -10.840533 -10.840533 0.00086393723 0.0020087277 0.0010068785 -0.0004237945 -10.840533 0 1266900 -10.840533 -10.840533 0.00039625661 0.00083504617 0.0016308924 -0.0012771687 -10.840533 0 1267000 -10.840533 -10.840533 -3.9123108e-06 -8.6393822e-06 1.9175515e-06 -5.0151017e-06 -10.840533 0 1267100 -10.840533 -10.840533 -5.4722756e-08 -3.4058201e-08 -8.3648986e-08 -4.6461082e-08 -10.840533 0 1267200 -10.840533 -10.840533 -4.2867164e-09 -4.4722956e-09 -5.2367555e-10 -7.8641781e-09 -10.840533 0 1267227 -10.840533 -10.840533 7.9536064e-11 -3.2315834e-12 4.1411023e-10 -1.7227045e-10 -10.840533 0 Loop time of 5.04301 on 1 procs for 846 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 = -10.8404718457 -10.8405328426 -10.8405328426 Force two-norm initial, final = 0.0287573 1.36596e-12 Force max component initial, final = 0.0273247 1.08757e-12 Final line search alpha, max atom move = 1 1.08757e-12 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4631 | 4.4631 | 4.4631 | 0.0 | 88.50 Neigh | 0.023566 | 0.023566 | 0.023566 | 0.0 | 0.47 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 2.52 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.03 Other | | 0.4271 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1267227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267227 -10.835864 -10.835864 6.2163284 -3.6460045 2.1306654 20.164324 -10.835864 0 1267300 -10.836073 -10.836073 0.009400897 0.0035440247 -0.025053502 0.049712168 -10.836073 0 1267400 -10.836074 -10.836074 0.074713925 0.29906217 -0.041847699 -0.033072697 -10.836074 0 1267500 -10.836074 -10.836074 0.0089824465 -0.0046177406 0.026436039 0.0051290408 -10.836074 0 1267600 -10.836074 -10.836074 0.01708049 0.027642699 0.03340056 -0.0098017894 -10.836074 0 1267700 -10.836074 -10.836074 -0.0051736538 -0.014233194 -0.01357099 0.012283223 -10.836074 0 1267800 -10.836074 -10.836074 0.00077192083 0.0048010408 0.005169158 -0.0076544363 -10.836074 0 1267900 -10.836074 -10.836074 0.00037967186 -0.0012928411 -0.0018616297 0.0042934864 -10.836074 0 1268000 -10.836074 -10.836074 -0.00022384592 -0.0001742823 0.00030547575 -0.00080273122 -10.836074 0 1268100 -10.836074 -10.836074 -0.00083215869 -0.0012916057 -0.00036747926 -0.00083739115 -10.836074 0 1268200 -10.836074 -10.836074 -2.8580163e-05 0.00013558661 5.0211665e-06 -0.00022634826 -10.836074 0 1268294 -10.836074 -10.836074 -6.8999851e-07 -6.0374318e-06 -8.2261319e-06 1.2193568e-05 -10.836074 0 Loop time of 6.31107 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8358642957 -10.8360743734 -10.8360743734 Force two-norm initial, final = 0.0554069 1.96023e-07 Force max component initial, final = 0.0529596 4.25746e-08 Final line search alpha, max atom move = 0.5 2.12873e-08 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9978 | 4.9978 | 4.9978 | 0.0 | 79.19 Neigh | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 0.10 Comm | 0.22837 | 0.22837 | 0.22837 | 0.0 | 3.62 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.03 Other | | 1.076 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1268294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268294 -10.829938 -10.829938 8.421343 -4.5910566 2.8415464 27.013539 -10.829938 0 1268300 -10.830183 -10.830183 -0.70653607 -0.16053024 0.32780721 -2.2868852 -10.830183 0 1268400 -10.8303 -10.8303 0.024357592 0.015904653 -0.030466148 0.087634271 -10.8303 0 1268500 -10.830301 -10.830301 -0.010825168 -0.014872085 0.036353595 -0.053957013 -10.830301 0 1268600 -10.830301 -10.830301 0.016340075 0.0020900971 -0.030004651 0.076934779 -10.830301 0 1268700 -10.830301 -10.830301 0.012479472 -0.021970012 0.034657406 0.024751021 -10.830301 0 1268800 -10.830301 -10.830301 0.0017832755 0.0038311044 -0.001389911 0.002908633 -10.830301 0 1268885 -10.830301 -10.830301 0.00010847744 -0.00072092495 0.00083841403 0.00020794325 -10.830301 0 Loop time of 3.5647 on 1 procs for 591 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 = -10.8299379163 -10.8303012206 -10.8303012206 Force two-norm initial, final = 0.0740705 3.17469e-06 Force max component initial, final = 0.070965 2.20305e-06 Final line search alpha, max atom move = 1 2.20305e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1122 | 3.1122 | 3.1122 | 0.0 | 87.31 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 1.29 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 3.91 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.2657 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1268885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268885 -10.823545 -10.823545 9.5468055 -4.9409737 3.1819248 30.399465 -10.823545 0 1268900 -10.823929 -10.823929 0.56504657 0.62291125 -0.027761077 1.0999895 -10.823929 0 1269000 -10.823994 -10.823994 -0.7093263 -1.0661029 -0.8093013 -0.25257473 -10.823994 0 1269100 -10.823994 -10.823994 -0.021293043 0.037000113 0.010237144 -0.11111638 -10.823994 0 1269200 -10.823994 -10.823994 -0.00064025972 -0.00090066011 0.0010310158 -0.0020511349 -10.823994 0 1269240 -10.823994 -10.823994 5.0718747e-09 1.4549631e-06 -4.9377881e-07 -9.459687e-07 -10.823994 0 Loop time of 2.18664 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8235446497 -10.8239943714 -10.8239943714 Force two-norm initial, final = 0.0832407 1.86144e-07 Force max component initial, final = 0.0798857 3.75724e-08 Final line search alpha, max atom move = 0.5 1.87862e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 81.69 Neigh | 0.08815 | 0.08815 | 0.08815 | 0.0 | 4.03 Comm | 0.090638 | 0.090638 | 0.090638 | 0.0 | 4.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.2206 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1269240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269240 -10.827563 -10.827563 -5.2726726 -0.83418888 1.6875831 -16.671412 -10.827563 0 1269300 -10.827714 -10.827714 0.23678192 0.14957393 0.4950792 0.065692627 -10.827714 0 1269400 -10.827718 -10.827718 -0.097924896 -0.095273531 -0.034599835 -0.16390132 -10.827718 0 1269500 -10.827718 -10.827718 -0.00080242082 -0.022912321 -0.0066653641 0.027170422 -10.827718 0 1269600 -10.827718 -10.827718 -0.021901862 -0.010517887 -0.017640391 -0.037547307 -10.827718 0 1269700 -10.827718 -10.827718 0.021078755 0.012141745 0.01756116 0.03353336 -10.827718 0 1269800 -10.827718 -10.827718 -0.0074718048 -0.0048608978 -0.0059308703 -0.011623646 -10.827718 0 1269900 -10.827718 -10.827718 0.007434127 0.0050975341 0.0052894462 0.011915401 -10.827718 0 1270000 -10.827718 -10.827718 0.00058199978 6.7227259e-05 0.00079719471 0.00088157737 -10.827718 0 1270100 -10.827718 -10.827718 5.9353146e-07 1.3409904e-06 3.6747544e-08 4.0285642e-07 -10.827718 0 1270155 -10.827718 -10.827718 -2.0141866e-06 5.9335093e-07 1.5576982e-06 -8.193609e-06 -10.827718 0 Loop time of 5.51569 on 1 procs for 915 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 = -10.8275633777 -10.82771797 -10.82771797 Force two-norm initial, final = 0.045142 2.21067e-08 Force max component initial, final = 0.0438269 2.15407e-08 Final line search alpha, max atom move = 1 2.15407e-08 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7059 | 4.7059 | 4.7059 | 0.0 | 85.32 Neigh | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.79 Comm | 0.19211 | 0.19211 | 0.19211 | 0.0 | 3.48 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.77 Other | | 0.5314 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1270155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270155 -10.82133 -10.82133 9.1246192 -5.5143639 3.9062833 28.981938 -10.82133 0 1270200 -10.821717 -10.821717 0.51702054 -1.0026038 1.2948302 1.2588353 -10.821717 0 1270300 -10.821739 -10.821739 0.50006624 0.58513005 0.52406613 0.39100253 -10.821739 0 1270400 -10.821739 -10.821739 -0.10428408 -0.32306847 -0.10884497 0.11906122 -10.821739 0 1270500 -10.82174 -10.82174 -0.031752108 -0.046778227 0.0043791972 -0.052857295 -10.82174 0 1270600 -10.82174 -10.82174 -0.012897802 0.012195963 -0.030903359 -0.019986009 -10.82174 0 1270700 -10.82174 -10.82174 -0.0068615685 -0.0071550554 -0.015102996 0.001673346 -10.82174 0 1270800 -10.82174 -10.82174 0.006839924 -0.00090268925 0.0093927792 0.012029682 -10.82174 0 1270900 -10.82174 -10.82174 -0.00035245358 -7.6486714e-05 5.0331226e-05 -0.0010312053 -10.82174 0 1271000 -10.82174 -10.82174 -0.0013427949 -0.00135004 -0.001476914 -0.0012014307 -10.82174 0 1271030 -10.82174 -10.82174 2.4729197e-05 -0.000187938 -0.00019672486 0.00045885045 -10.82174 0 Loop time of 5.25411 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 = -10.8213295515 -10.8217399971 -10.8217399971 Force two-norm initial, final = 0.0799806 1.46047e-06 Force max component initial, final = 0.0761718 1.2059e-06 Final line search alpha, max atom move = 1 1.2059e-06 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.527 | 4.527 | 4.527 | 0.0 | 86.16 Neigh | 0.060532 | 0.060532 | 0.060532 | 0.0 | 1.15 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 4.72 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.34 Other | | 0.4004 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1271030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271030 -10.815798 -10.815798 8.6669452 -5.3557794 3.5663952 27.79022 -10.815798 0 1271100 -10.816168 -10.816168 0.11273515 0.17855831 0.038411399 0.12123573 -10.816168 0 1271200 -10.816172 -10.816172 -0.0064493731 -0.0053733585 -0.021300621 0.0073258603 -10.816172 0 1271300 -10.816172 -10.816172 -0.0084857254 0.0092487719 -0.011160912 -0.023545036 -10.816172 0 1271400 -10.816172 -10.816172 -0.0032679609 -0.0031975028 -0.0032174473 -0.0033889326 -10.816172 0 1271500 -10.816172 -10.816172 -0.0001518437 -0.00028224042 -0.00036027148 0.0001869808 -10.816172 0 1271600 -10.816172 -10.816172 5.5641001e-05 -0.00017640878 -0.00010787855 0.00045121034 -10.816172 0 1271663 -10.816172 -10.816172 -7.0730732e-07 4.0662218e-06 8.6950894e-06 -1.4883233e-05 -10.816172 0 Loop time of 3.8422 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8157982989 -10.8161716063 -10.8161716063 Force two-norm initial, final = 0.0766383 5.33033e-08 Force max component initial, final = 0.0730669 3.91297e-08 Final line search alpha, max atom move = 1 3.91297e-08 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1595 | 3.1595 | 3.1595 | 0.0 | 82.23 Neigh | 0.088201 | 0.088201 | 0.088201 | 0.0 | 2.30 Comm | 0.16192 | 0.16192 | 0.16192 | 0.0 | 4.21 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.03 Other | | 0.4311 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1271663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271663 -10.811036 -10.811036 7.6359252 -4.7989389 2.9867175 24.719997 -10.811036 0 1271700 -10.811313 -10.811313 0.6531684 0.99872894 0.36121787 0.5995584 -10.811313 0 1271800 -10.811331 -10.811331 0.0028778547 0.01153916 0.015607538 -0.018513134 -10.811331 0 1271900 -10.811332 -10.811332 0.034098309 0.10624464 -0.018453658 0.014503946 -10.811332 0 1272000 -10.811332 -10.811332 0.011901478 -0.0032882524 0.024948635 0.014044053 -10.811332 0 1272100 -10.811332 -10.811332 0.0014635044 0.0012328207 0.0017020608 0.0014556317 -10.811332 0 1272200 -10.811332 -10.811332 1.1144178e-06 4.2363896e-06 -1.3613622e-05 1.2720486e-05 -10.811332 0 1272300 -10.811332 -10.811332 3.1819757e-08 8.9717782e-08 -1.5883993e-08 2.1625483e-08 -10.811332 0 1272311 -10.811332 -10.811332 8.2749304e-10 -8.4841663e-09 8.8468789e-09 2.1197666e-09 -10.811332 0 Loop time of 3.92682 on 1 procs for 648 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.811036189 -10.8113318167 -10.8113318167 Force two-norm initial, final = 0.0681216 5.30855e-11 Force max component initial, final = 0.0650185 2.32756e-11 Final line search alpha, max atom move = 0.5 1.16378e-11 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.285 | 3.285 | 3.285 | 0.0 | 83.65 Neigh | 0.048349 | 0.048349 | 0.048349 | 0.0 | 1.23 Comm | 0.18703 | 0.18703 | 0.18703 | 0.0 | 4.76 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.03 Other | | 0.405 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1272311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272311 -10.807174 -10.807174 6.2905537 -3.9116821 2.4184616 20.364882 -10.807174 0 1272400 -10.807378 -10.807378 -0.076383792 -0.052488796 0.1347084 -0.31137098 -10.807378 0 1272500 -10.807378 -10.807378 0.01120835 -0.026694677 0.0050611974 0.055258528 -10.807378 0 1272600 -10.807378 -10.807378 -0.013022412 -0.017134562 0.0032862422 -0.025218917 -10.807378 0 1272700 -10.807379 -10.807379 0.0051216202 0.0018682158 0.0016216947 0.01187495 -10.807379 0 1272800 -10.807379 -10.807379 0.0049914159 0.0060343807 0.0058512821 0.0030885851 -10.807379 0 1272843 -10.807379 -10.807379 4.704317e-05 0.00015292852 0.00015805133 -0.00016985034 -10.807379 0 Loop time of 3.22618 on 1 procs for 532 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 = -10.8071740699 -10.8073785151 -10.8073785151 Force two-norm initial, final = 0.0561092 7.33817e-07 Force max component initial, final = 0.0535818 4.46883e-07 Final line search alpha, max atom move = 1 4.46883e-07 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8032 | 2.8032 | 2.8032 | 0.0 | 86.89 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 0.20 Comm | 0.035805 | 0.035805 | 0.035805 | 0.0 | 1.11 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.67 Other | | 0.3591 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272843 -10.80425 -10.80425 4.5286249 -3.3569864 1.7823457 15.160516 -10.80425 0 1272900 -10.804364 -10.804364 0.31812256 0.70471826 -0.81213037 1.0617798 -10.804364 0 1273000 -10.804368 -10.804368 0.013487259 0.40465673 0.22305847 -0.58725342 -10.804368 0 1273100 -10.804369 -10.804369 -0.058470102 -0.18658984 -0.035814946 0.046994478 -10.804369 0 1273200 -10.804369 -10.804369 -0.018714961 -0.0076038101 -0.13401466 0.085473582 -10.804369 0 1273300 -10.804369 -10.804369 -0.0014590431 -0.0036703305 -0.0024752778 0.001768479 -10.804369 0 1273400 -10.804369 -10.804369 -0.00027019522 -0.0003197061 0.00019755102 -0.0006884306 -10.804369 0 1273500 -10.804369 -10.804369 -2.2183587e-05 -3.6081453e-07 7.2079764e-06 -7.3397923e-05 -10.804369 0 1273549 -10.804369 -10.804369 -1.9664293e-10 -7.3804406e-08 1.727403e-08 5.5940447e-08 -10.804369 0 Loop time of 4.22622 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8042502466 -10.8043688202 -10.8043688202 Force two-norm initial, final = 0.0420458 6.63609e-09 Force max component initial, final = 0.0399001 1.36152e-09 Final line search alpha, max atom move = 0.5 6.80759e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6589 | 3.6589 | 3.6589 | 0.0 | 86.58 Neigh | 0.02474 | 0.02474 | 0.02474 | 0.0 | 0.59 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 4.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.03 Other | | 0.3406 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1273549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273549 -10.802255 -10.802255 2.825958 -2.6792173 1.1711759 9.9859153 -10.802255 0 1273600 -10.802308 -10.802308 0.63858461 0.63409537 0.53366611 0.74799235 -10.802308 0 1273700 -10.802309 -10.802309 0.046021014 0.069689356 0.055497963 0.012875721 -10.802309 0 1273800 -10.802309 -10.802309 0.00019525149 0.00076618163 0.00035277056 -0.00053319773 -10.802309 0 1273900 -10.802309 -10.802309 -0.00013317331 -0.00015980215 -0.0001573505 -8.2367271e-05 -10.802309 0 1273914 -10.802309 -10.802309 1.0343839e-06 -9.1078753e-06 1.5920637e-05 -3.7096096e-06 -10.802309 0 Loop time of 2.20256 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8022548562 -10.8023094966 -10.8023094966 Force two-norm initial, final = 0.0280246 2.96632e-07 Force max component initial, final = 0.026287 6.15869e-08 Final line search alpha, max atom move = 0.5 3.07935e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8894 | 1.8894 | 1.8894 | 0.0 | 85.78 Neigh | 0.003247 | 0.003247 | 0.003247 | 0.0 | 0.15 Comm | 0.049918 | 0.049918 | 0.049918 | 0.0 | 2.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.03 Other | | 0.2591 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1273914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273914 -10.801187 -10.801187 1.4497118 -1.4908906 0.62994267 5.2100833 -10.801187 0 1274000 -10.801203 -10.801203 0.16859831 0.42797838 0.14533943 -0.067522866 -10.801203 0 1274100 -10.801203 -10.801203 0.064024631 0.023865738 0.11970365 0.048504504 -10.801203 0 1274200 -10.801203 -10.801203 0.0098997515 0.018395608 -0.0021064919 0.013410138 -10.801203 0 1274300 -10.801203 -10.801203 -0.0012550311 0.0041163318 -0.0073711359 -0.00051028912 -10.801203 0 1274400 -10.801203 -10.801203 -0.00015915144 0.00095832392 -0.0011108887 -0.00032488956 -10.801203 0 1274496 -10.801203 -10.801203 -7.6208919e-06 5.8390664e-05 -6.576536e-05 -1.5487979e-05 -10.801203 0 Loop time of 3.48081 on 1 procs for 582 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 = -10.8011868185 -10.8012032939 -10.8012032939 Force two-norm initial, final = 0.0147313 2.49871e-07 Force max component initial, final = 0.0137169 1.73155e-07 Final line search alpha, max atom move = 1 1.73155e-07 Iterations, force evaluations = 582 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9622 | 2.9622 | 2.9622 | 0.0 | 85.10 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.06 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 3.41 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.017468 | 0.017468 | 0.017468 | 0.0 | 0.50 Other | | 0.3803 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1274496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274496 -10.801059 -10.801059 0.063694154 -0.33890748 0.036980702 0.49300924 -10.801059 0 1274500 -10.80106 -10.80106 0.074161163 0.08099685 0.042497445 0.098989193 -10.80106 0 1274600 -10.80106 -10.80106 0.0045479929 0.013800818 0.00060184539 -0.00075868456 -10.80106 0 1274700 -10.80106 -10.80106 0.00034669984 0.00063101002 -6.5957549e-06 0.00041568524 -10.80106 0 1274800 -10.80106 -10.80106 1.3781751e-05 6.2969325e-06 7.8168469e-06 2.7231474e-05 -10.80106 0 1274851 -10.80106 -10.80106 -2.2368912e-09 -5.9565061e-07 2.6523657e-07 3.2370337e-07 -10.80106 0 Loop time of 2.12102 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8010591709 -10.8010603728 -10.8010603728 Force two-norm initial, final = 0.00181911 5.82521e-08 Force max component initial, final = 0.00129807 1.29194e-08 Final line search alpha, max atom move = 0.5 6.45969e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.841 | 1.841 | 1.841 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069624 | 0.069624 | 0.069624 | 0.0 | 3.28 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.99 Other | | 0.1891 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1274851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274851 -10.801876 -10.801876 -1.4046324 0.65317029 -0.58191032 -4.2851572 -10.801876 0 1274900 -10.801885 -10.801885 0.020236396 0.049168885 0.0092640886 0.0022762138 -10.801885 0 1275000 -10.801885 -10.801885 0.038580129 -0.0075807622 0.026434137 0.096887012 -10.801885 0 1275100 -10.801885 -10.801885 0.00055868067 0.00019050499 -5.5764538e-05 0.0015413016 -10.801885 0 1275200 -10.801885 -10.801885 7.9877007e-05 8.4375229e-05 -2.3925061e-05 0.00017918085 -10.801885 0 1275238 -10.801885 -10.801885 4.3746432e-07 -2.9297722e-07 -2.1434591e-07 1.8197161e-06 -10.801885 0 Loop time of 2.33137 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8018755308 -10.8018849507 -10.8018849507 Force two-norm initial, final = 0.0117387 6.058e-09 Force max component initial, final = 0.0112827 4.79127e-09 Final line search alpha, max atom move = 0.5 2.39564e-09 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0237 | 2.0237 | 2.0237 | 0.0 | 86.80 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.09 Comm | 0.07098 | 0.07098 | 0.07098 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.03 Other | | 0.2336 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1275238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275238 -10.803626 -10.803626 -2.8050813 1.743173 -1.1669577 -8.9914592 -10.803626 0 1275300 -10.803666 -10.803666 -0.049805852 -0.38423001 0.041362922 0.19344953 -10.803666 0 1275400 -10.803667 -10.803667 0.012384214 0.016716893 -0.0011402228 0.021575971 -10.803667 0 1275500 -10.803667 -10.803667 -0.0013938575 -0.00096131631 -0.00064315989 -0.0025770964 -10.803667 0 1275593 -10.803667 -10.803667 -1.0763082e-07 -2.8193634e-07 2.7280052e-06 -2.7689613e-06 -10.803667 0 Loop time of 2.13985 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8036263441 -10.8036670071 -10.8036670071 Force two-norm initial, final = 0.0247744 2.03693e-07 Force max component initial, final = 0.0236728 5.4245e-08 Final line search alpha, max atom move = 0.5 2.71225e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 84.48 Neigh | 0.043902 | 0.043902 | 0.043902 | 0.0 | 2.05 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 5.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Other | | 0.1727 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1275593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275593 -10.806308 -10.806308 -4.1679447 2.6637314 -1.6996165 -13.467949 -10.806308 0 1275600 -10.806369 -10.806369 -0.48232487 -0.81787406 -0.98821847 0.35911792 -10.806369 0 1275700 -10.806398 -10.806398 0.06553178 -0.59787203 0.15702219 0.63744518 -10.806398 0 1275800 -10.8064 -10.8064 0.070562643 0.28725751 0.13477856 -0.21034814 -10.8064 0 1275900 -10.8064 -10.8064 -0.055612174 0.018712841 -0.28311711 0.097567745 -10.8064 0 1276000 -10.806401 -10.806401 0.033061227 0.10348146 -0.060603658 0.056305882 -10.806401 0 1276100 -10.806401 -10.806401 -1.5566564e-06 -0.002995501 0.0012983719 0.0016924591 -10.806401 0 1276200 -10.806401 -10.806401 -0.0008133065 -3.6127665e-05 -0.0010948118 -0.00130898 -10.806401 0 1276300 -10.806401 -10.806401 -8.7242829e-05 -8.1587576e-05 -8.3061513e-05 -9.7079398e-05 -10.806401 0 1276308 -10.806401 -10.806401 8.3989017e-08 -4.3105879e-06 -3.024579e-06 7.5871339e-06 -10.806401 0 Loop time of 4.31305 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 = -10.8063080591 -10.8064009592 -10.8064009592 Force two-norm initial, final = 0.0371313 8.50365e-08 Force max component initial, final = 0.0354537 1.9973e-08 Final line search alpha, max atom move = 1 1.9973e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7713 | 3.7713 | 3.7713 | 0.0 | 87.44 Neigh | 0.025723 | 0.025723 | 0.025723 | 0.0 | 0.60 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 2.96 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.03 Other | | 0.3869 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1276308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276308 -10.809908 -10.809908 -5.5453719 3.2458907 -2.2366257 -17.645381 -10.809908 0 1276400 -10.810069 -10.810069 -0.89133038 -1.4470755 -1.0916332 -0.13528244 -10.810069 0 1276500 -10.81007 -10.81007 0.074082084 0.042695551 0.093010287 0.086540414 -10.81007 0 1276600 -10.81007 -10.81007 -0.11788756 -0.082447068 -0.18608414 -0.085131482 -10.81007 0 1276700 -10.81007 -10.81007 -0.042461659 -0.030442845 -0.067739194 -0.029202939 -10.81007 0 1276800 -10.81007 -10.81007 0.021485776 0.03596221 0.022973996 0.0055211211 -10.81007 0 1276900 -10.81007 -10.81007 -0.0042958526 -0.0084603118 -0.0012942372 -0.0031330087 -10.81007 0 1277000 -10.81007 -10.81007 0.0016799096 0.0025225218 0.0012728415 0.0012443654 -10.81007 0 1277100 -10.81007 -10.81007 -5.4251007e-06 0.00032454477 0.00031509876 -0.00065591884 -10.81007 0 1277200 -10.81007 -10.81007 2.507138e-05 3.5454106e-05 1.0005581e-05 2.9754453e-05 -10.81007 0 1277300 -10.81007 -10.81007 3.5461336e-07 -2.0522523e-06 1.7497505e-06 1.3663419e-06 -10.81007 0 1277365 -10.81007 -10.81007 6.1725725e-10 8.2023697e-10 -9.6694245e-10 1.9984772e-09 -10.81007 0 Loop time of 6.39911 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8099076057 -10.8100704844 -10.8100704844 Force two-norm initial, final = 0.04855 8.28421e-10 Force max component initial, final = 0.0464413 1.79619e-10 Final line search alpha, max atom move = 0.5 8.98097e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3675 | 5.3675 | 5.3675 | 0.0 | 83.88 Neigh | 0.026007 | 0.026007 | 0.026007 | 0.0 | 0.41 Comm | 0.2377 | 0.2377 | 0.2377 | 0.0 | 3.71 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.03 Other | | 0.7655 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277365 -10.814383 -10.814383 -6.6062873 4.1180635 -2.6505427 -21.286383 -10.814383 0 1277400 -10.81461 -10.81461 -0.36001802 -0.43154049 -0.29249383 -0.35601974 -10.81461 0 1277500 -10.814622 -10.814622 -0.37557035 -0.59306589 -0.42249719 -0.11114797 -10.814622 0 1277600 -10.814623 -10.814623 -0.17630458 -0.14066229 -0.28056641 -0.10768503 -10.814623 0 1277700 -10.814624 -10.814624 -0.049944889 -0.062247751 -0.15536015 0.067773239 -10.814624 0 1277800 -10.814624 -10.814624 -0.02584334 -0.015206039 -0.047653604 -0.014670377 -10.814624 0 1277900 -10.814624 -10.814624 -0.0018989868 -0.0034297679 -0.0011474568 -0.0011197358 -10.814624 0 1278000 -10.814624 -10.814624 -0.0017891681 -0.0018640501 -0.00080535363 -0.0026981006 -10.814624 0 1278074 -10.814624 -10.814624 3.9353359e-07 1.7093318e-05 1.7141456e-05 -3.3054173e-05 -10.814624 0 Loop time of 4.29596 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8143829105 -10.8146242148 -10.8146242148 Force two-norm initial, final = 0.0586576 2.43981e-07 Force max component initial, final = 0.0560095 8.69758e-08 Final line search alpha, max atom move = 0.5 4.34879e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6102 | 3.6102 | 3.6102 | 0.0 | 84.04 Neigh | 0.080965 | 0.080965 | 0.080965 | 0.0 | 1.88 Comm | 0.16408 | 0.16408 | 0.16408 | 0.0 | 3.82 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.03 Other | | 0.4391 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1278074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278074 -10.81963 -10.81963 -7.5471841 4.6815496 -3.0890541 -24.234048 -10.81963 0 1278100 -10.81992 -10.81992 -0.23223763 -2.3039834 -4.5574233 6.1646938 -10.81992 0 1278200 -10.819946 -10.819946 0.031684328 0.12064934 0.029989475 -0.055585831 -10.819946 0 1278300 -10.819947 -10.819947 0.054103368 0.22188679 -0.20212653 0.14254984 -10.819947 0 1278400 -10.819947 -10.819947 0.0074516605 -0.01630726 0.028365792 0.01029645 -10.819947 0 1278500 -10.819947 -10.819947 0.027374472 0.050312231 0.010791215 0.02101997 -10.819947 0 1278600 -10.819947 -10.819947 9.98261e-05 0.00027214744 -0.00039457757 0.00042190843 -10.819947 0 1278700 -10.819947 -10.819947 0.00040067081 -0.0011271897 0.001946776 0.00038242609 -10.819947 0 1278800 -10.819947 -10.819947 -0.00015199045 -8.7532888e-05 -0.00018190037 -0.00018653811 -10.819947 0 1278805 -10.819947 -10.819947 1.0078783e-05 -1.7854618e-05 3.7210485e-05 1.0880481e-05 -10.819947 0 Loop time of 4.45421 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 = -10.8196299017 -10.8199473073 -10.8199473073 Force two-norm initial, final = 0.0668066 1.22689e-07 Force max component initial, final = 0.0637457 9.78521e-08 Final line search alpha, max atom move = 1 9.78521e-08 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6725 | 3.6725 | 3.6725 | 0.0 | 82.45 Neigh | 0.050525 | 0.050525 | 0.050525 | 0.0 | 1.13 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 3.35 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.49 Other | | 0.56 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1278805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278805 -10.825435 -10.825435 -8.2052656 4.7718284 -3.4498295 -25.937796 -10.825435 0 1278900 -10.825802 -10.825802 -0.0081453048 0.038126565 0.36835433 -0.43091681 -10.825802 0 1279000 -10.825804 -10.825804 -0.049822285 -0.027819193 -0.024968212 -0.096679451 -10.825804 0 1279100 -10.825804 -10.825804 -0.030039932 -0.018839422 -0.061087548 -0.010192826 -10.825804 0 1279200 -10.825804 -10.825804 -0.00036070116 0.0037861513 -0.0035303751 -0.0013378797 -10.825804 0 1279300 -10.825805 -10.825805 0.0012915019 0.0003570064 0.0016195727 0.0018979267 -10.825805 0 1279400 -10.825805 -10.825805 -3.7604919e-06 -1.0713743e-05 4.9975141e-06 -5.5652462e-06 -10.825805 0 1279500 -10.825805 -10.825805 2.6952031e-08 1.2851953e-06 -8.2883209e-07 -3.7550714e-07 -10.825805 0 1279552 -10.825805 -10.825805 -2.6135073e-09 1.664177e-09 -2.8568381e-09 -6.6478609e-09 -10.825805 0 Loop time of 4.57245 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 = -10.8254350707 -10.825804504 -10.825804504 Force two-norm initial, final = 0.0714564 5.44874e-11 Force max component initial, final = 0.0682037 1.74816e-11 Final line search alpha, max atom move = 1 1.74816e-11 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9089 | 3.9089 | 3.9089 | 0.0 | 85.49 Neigh | 0.048607 | 0.048607 | 0.048607 | 0.0 | 1.06 Comm | 0.16998 | 0.16998 | 0.16998 | 0.0 | 3.72 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.03 Other | | 0.4432 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1279552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279552 -10.831399 -10.831399 -8.2289621 4.6972339 -3.5644208 -25.819699 -10.831399 0 1279600 -10.831761 -10.831761 0.408367 -1.2145284 1.0236036 1.4160258 -10.831761 0 1279700 -10.83177 -10.83177 -0.10231357 0.06937082 -0.30913673 -0.067174791 -10.83177 0 1279800 -10.83177 -10.83177 -0.07464344 -0.21225738 0.057925385 -0.069598327 -10.83177 0 1279900 -10.83177 -10.83177 -0.01455035 0.0071789736 -0.037864879 -0.012965144 -10.83177 0 1280000 -10.83177 -10.83177 0.0046130042 0.0073641029 -0.0076063563 0.014081266 -10.83177 0 1280100 -10.83177 -10.83177 0.0028510631 -0.0080191738 -0.001687484 0.018259847 -10.83177 0 1280200 -10.83177 -10.83177 -0.0016974998 -0.011000918 -0.00052284887 0.0064312672 -10.83177 0 1280300 -10.83177 -10.83177 -0.0005853283 -0.0028404594 -0.0031802601 0.0042647345 -10.83177 0 1280400 -10.83177 -10.83177 0.00081555828 -0.00029900013 -0.00026749227 0.0030131672 -10.83177 0 1280500 -10.83177 -10.83177 0.00057539736 0.00042479621 0.00038251986 0.00091887599 -10.83177 0 1280600 -10.83177 -10.83177 4.4520708e-05 5.1701094e-05 5.5234866e-05 2.6626163e-05 -10.83177 0 1280612 -10.83177 -10.83177 -1.5201699e-05 -3.5686106e-05 -5.5801546e-06 -4.3388374e-06 -10.83177 0 Loop time of 6.43073 on 1 procs for 1060 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 = -10.8313986212 -10.8317704294 -10.8317704294 Force two-norm initial, final = 0.0711741 1.12587e-07 Force max component initial, final = 0.0678686 9.37554e-08 Final line search alpha, max atom move = 1 9.37554e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5679 | 5.5679 | 5.5679 | 0.0 | 86.58 Neigh | 0.030196 | 0.030196 | 0.030196 | 0.0 | 0.47 Comm | 0.17694 | 0.17694 | 0.17694 | 0.0 | 2.75 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.03 Other | | 0.6532 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1280612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280612 -10.836922 -10.836922 -7.3569655 4.6391675 -3.405176 -23.304888 -10.836922 0 1280700 -10.837226 -10.837226 2.1988596 1.8652684 2.4702414 2.2610692 -10.837226 0 1280800 -10.837228 -10.837228 -0.064429972 -0.073761432 0.016308606 -0.13583709 -10.837228 0 1280900 -10.837228 -10.837228 0.015109908 0.02231456 0.019453049 0.003562114 -10.837228 0 1281000 -10.837228 -10.837228 0.0050237285 0.017362833 0.0056997706 -0.007991418 -10.837228 0 1281100 -10.837228 -10.837228 5.8578481e-05 8.270924e-05 5.584555e-05 3.7180652e-05 -10.837228 0 1281200 -10.837228 -10.837228 5.6414453e-06 1.2179638e-06 5.7328515e-06 9.9735205e-06 -10.837228 0 1281272 -10.837228 -10.837228 4.8146683e-07 3.7204808e-07 5.7480645e-07 4.9754596e-07 -10.837228 0 Loop time of 4.05206 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8369221189 -10.8372284658 -10.8372284658 Force two-norm initial, final = 0.0645157 2.23625e-09 Force max component initial, final = 0.061237 1.51008e-09 Final line search alpha, max atom move = 1 1.51008e-09 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4059 | 3.4059 | 3.4059 | 0.0 | 84.05 Neigh | 0.047476 | 0.047476 | 0.047476 | 0.0 | 1.17 Comm | 0.20379 | 0.20379 | 0.20379 | 0.0 | 5.03 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.03 Other | | 0.3934 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281272 -10.841232 -10.841232 -5.5783694 4.1368414 -2.9473186 -17.924631 -10.841232 0 1281300 -10.841399 -10.841399 -0.027146415 -0.12995116 0.40255199 -0.35404008 -10.841399 0 1281400 -10.84141 -10.84141 0.63479324 0.899144 0.73830014 0.26693558 -10.84141 0 1281500 -10.841412 -10.841412 -0.090239561 0.11561212 -0.17230001 -0.21403079 -10.841412 0 1281600 -10.841414 -10.841414 -0.046116615 0.1854783 -0.1433913 -0.18043684 -10.841414 0 1281700 -10.841415 -10.841415 -0.011244746 -0.021982648 0.0094051918 -0.02115678 -10.841415 0 1281800 -10.841415 -10.841415 0.016793294 0.017432205 0.030902295 0.0020453801 -10.841415 0 1281900 -10.841415 -10.841415 0.00055775135 -0.0028244642 0.00077101446 0.0037267038 -10.841415 0 1282000 -10.841415 -10.841415 -0.00139028 -0.002636112 -0.00048604046 -0.0010486875 -10.841415 0 1282096 -10.841415 -10.841415 -0.00013261254 -0.00027295594 -3.7466784e-05 -8.741489e-05 -10.841415 0 Loop time of 4.98102 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 = -10.8412320363 -10.8414148051 -10.8414148051 Force two-norm initial, final = 0.0500636 7.93259e-07 Force max component initial, final = 0.0470855 7.16742e-07 Final line search alpha, max atom move = 1 7.16742e-07 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1906 | 4.1906 | 4.1906 | 0.0 | 84.13 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.46 Comm | 0.22107 | 0.22107 | 0.22107 | 0.0 | 4.44 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.03 Other | | 0.5448 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1282096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282096 -10.843511 -10.843511 -2.8396779 3.0869122 -2.1613428 -9.4446031 -10.843511 0 1282100 -10.843536 -10.843536 -4.4745162 -1.1675411 4.2473647 -16.503372 -10.843536 0 1282200 -10.843565 -10.843565 -0.039848428 -0.089531963 0.08688104 -0.11689436 -10.843565 0 1282300 -10.843565 -10.843565 -0.0076790201 -0.010581643 -0.0065268265 -0.0059285905 -10.843565 0 1282400 -10.843565 -10.843565 -0.000630638 -0.0020696685 -0.00037474547 0.0005525 -10.843565 0 1282454 -10.843565 -10.843565 1.6328194e-07 -4.9274345e-05 4.5678667e-05 4.0855241e-06 -10.843565 0 Loop time of 2.1818 on 1 procs for 358 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 = -10.8435112242 -10.8435653077 -10.8435653077 Force two-norm initial, final = 0.0273233 2.09531e-07 Force max component initial, final = 0.0248042 1.2938e-07 Final line search alpha, max atom move = 0.5 6.46899e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 84.89 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.94 Comm | 0.074185 | 0.074185 | 0.074185 | 0.0 | 3.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.234 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1282454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282454 -10.843168 -10.843168 0.66340631 1.5610475 -1.0984282 1.5275997 -10.843168 0 1282500 -10.843175 -10.843175 -0.10760281 0.13937796 -0.12105949 -0.3411269 -10.843175 0 1282600 -10.843175 -10.843175 -0.071114319 -0.19981864 -0.16198644 0.14846212 -10.843175 0 1282700 -10.843175 -10.843175 0.096990262 0.074003502 0.096701868 0.12026542 -10.843175 0 1282800 -10.843175 -10.843175 0.00092578731 0.011326872 -0.0031426531 -0.0054068569 -10.843175 0 1282900 -10.843175 -10.843175 0.010243381 0.0086720549 0.0012554578 0.020802631 -10.843175 0 1283000 -10.843175 -10.843175 -0.0086426632 -0.014319133 -0.0050542459 -0.006554611 -10.843175 0 1283100 -10.843175 -10.843175 0.0019442858 0.0067789061 -0.00062769833 -0.00031835042 -10.843175 0 1283200 -10.843175 -10.843175 -0.0001967096 -0.00021756417 0.00027059008 -0.0006431547 -10.843175 0 1283300 -10.843175 -10.843175 -3.3364482e-05 -0.00025884297 0.00012521824 3.3531281e-05 -10.843175 0 1283322 -10.843175 -10.843175 -2.0020568e-06 -9.4196562e-07 4.171585e-06 -9.2357896e-06 -10.843175 0 Loop time of 5.20692 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 = -10.8431681844 -10.8431753974 -10.8431753974 Force two-norm initial, final = 0.00677067 3.12462e-08 Force max component initial, final = 0.00409931 2.42532e-08 Final line search alpha, max atom move = 1 2.42532e-08 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5598 | 4.5598 | 4.5598 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18949 | 0.18949 | 0.18949 | 0.0 | 3.64 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.42 Other | | 0.4354 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283322 -10.840138 -10.840138 4.2377748 -0.34434787 -0.01939299 13.077065 -10.840138 0 1283400 -10.84023 -10.84023 -0.44387715 -0.99665408 -0.4371098 0.10213244 -10.84023 0 1283500 -10.840231 -10.840231 0.025655482 0.094515563 0.040574446 -0.058123561 -10.840231 0 1283600 -10.840231 -10.840231 -0.00072751672 -0.013945878 -0.0076741177 0.019437445 -10.840231 0 1283700 -10.840231 -10.840231 0.00075849508 0.00053803047 0.0003363571 0.0014010977 -10.840231 0 1283800 -10.840231 -10.840231 0.00027910572 7.2052137e-05 3.6120733e-07 0.00076490382 -10.840231 0 1283900 -10.840231 -10.840231 0.00010270612 -0.00013946579 -6.3906804e-05 0.00051149097 -10.840231 0 1284000 -10.840231 -10.840231 1.9792868e-06 -4.9932324e-05 -8.320171e-05 0.00013907189 -10.840231 0 1284048 -10.840231 -10.840231 -1.9240071e-07 -2.406185e-06 1.7468048e-06 8.2178102e-08 -10.840231 0 Loop time of 4.37378 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8401384359 -10.8402313569 -10.8402313569 Force two-norm initial, final = 0.0352509 3.17284e-08 Force max component initial, final = 0.0343412 6.32015e-09 Final line search alpha, max atom move = 0.5 3.16008e-09 Iterations, force evaluations = 726 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8074 | 3.8074 | 3.8074 | 0.0 | 87.05 Neigh | 0.037068 | 0.037068 | 0.037068 | 0.0 | 0.85 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 3.39 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.03 Other | | 0.3794 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284048 -10.834949 -10.834949 7.2239118 -2.2299509 0.89036949 23.011317 -10.834949 0 1284100 -10.835208 -10.835208 -0.0043281671 0.058310327 -0.073126305 0.0018314762 -10.835208 0 1284200 -10.835215 -10.835215 0.24763235 0.44439856 0.48168944 -0.18319094 -10.835215 0 1284300 -10.835216 -10.835216 0.31985795 0.23167011 0.5025365 0.22536725 -10.835216 0 1284400 -10.835216 -10.835216 -0.013326326 0.33491569 -0.022729569 -0.3521651 -10.835216 0 1284500 -10.835216 -10.835216 -0.0075375255 -0.0026411948 -0.025099156 0.0051277746 -10.835216 0 1284600 -10.835216 -10.835216 0.0061544666 0.0045790481 0.0082561946 0.0056281572 -10.835216 0 1284700 -10.835216 -10.835216 -0.00030268642 -0.00040389979 -0.00048809444 -1.6065029e-05 -10.835216 0 1284754 -10.835216 -10.835216 3.3341947e-08 -1.589224e-07 9.0089629e-08 1.6885862e-07 -10.835216 0 Loop time of 4.28221 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8349485181 -10.8352162326 -10.8352162326 Force two-norm initial, final = 0.062261 4.8678e-08 Force max component initial, final = 0.0604384 1.05458e-08 Final line search alpha, max atom move = 0.5 5.27288e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6179 | 3.6179 | 3.6179 | 0.0 | 84.49 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.63 Comm | 0.18428 | 0.18428 | 0.18428 | 0.0 | 4.30 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.03 Other | | 0.4515 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1284754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284754 -10.82846 -10.82846 9.3714382 -3.53182 1.6510745 29.99506 -10.82846 0 1284800 -10.828866 -10.828866 0.19136279 -0.091915192 -0.58709997 1.2531035 -10.828866 0 1284900 -10.828889 -10.828889 -1.2726375 -0.77608407 -2.64196 -0.39986844 -10.828889 0 1285000 -10.828898 -10.828898 -0.046477204 -0.023520967 -0.046834388 -0.069076258 -10.828898 0 1285100 -10.828898 -10.828898 -0.041947234 -0.0276346 -0.075002993 -0.023204111 -10.828898 0 1285200 -10.828898 -10.828898 0.0037818948 -0.017794839 0.023698847 0.0054416765 -10.828898 0 1285300 -10.828898 -10.828898 -0.004584001 0.0050265227 -0.018136115 -0.00064241108 -10.828898 0 1285400 -10.828898 -10.828898 -0.0076474959 -0.012364506 -0.0030472985 -0.0075306836 -10.828898 0 1285500 -10.828898 -10.828898 0.00037817758 0.0004730931 9.2495599e-05 0.00056894404 -10.828898 0 1285600 -10.828898 -10.828898 -8.3005312e-05 -0.0002602613 -9.8779074e-05 0.00011002444 -10.828898 0 1285700 -10.828898 -10.828898 -1.2012166e-06 -1.3455981e-06 -9.4695514e-07 -1.3110965e-06 -10.828898 0 1285800 -10.828898 -10.828898 4.0579884e-09 2.6470519e-08 8.2681281e-09 -2.2564682e-08 -10.828898 0 1285817 -10.828898 -10.828898 -5.4489381e-11 2.2810326e-10 -2.0143884e-10 -1.9013256e-10 -10.828898 0 Loop time of 6.44868 on 1 procs for 1063 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 = -10.8284599157 -10.828898434 -10.828898434 Force two-norm initial, final = 0.081355 1.07404e-11 Force max component initial, final = 0.0788019 2.8527e-12 Final line search alpha, max atom move = 0.5 1.42635e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5844 | 5.5844 | 5.5844 | 0.0 | 86.60 Neigh | 0.089232 | 0.089232 | 0.089232 | 0.0 | 1.38 Comm | 0.19716 | 0.19716 | 0.19716 | 0.0 | 3.06 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.03 Other | | 0.5754 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1285817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285817 -10.821534 -10.821534 10.524912 -4.1458164 2.1504655 33.570086 -10.821534 0 1285900 -10.822067 -10.822067 0.038018714 -0.0077817898 0.028339123 0.093498809 -10.822067 0 1286000 -10.822069 -10.822069 0.012367096 0.083586596 -0.024785207 -0.021700101 -10.822069 0 1286100 -10.822069 -10.822069 -0.0018714072 -0.026820762 0.0055312247 0.015675316 -10.822069 0 1286200 -10.822069 -10.822069 0.0024348758 0.0027198166 0.00054425667 0.0040405542 -10.822069 0 1286300 -10.822069 -10.822069 0.0020003928 0.0018105333 0.0015854652 0.0026051799 -10.822069 0 1286368 -10.822069 -10.822069 -0.00015721662 -0.00016617809 -0.00057782051 0.00027234874 -10.822069 0 Loop time of 3.37326 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 = -10.8215342482 -10.8220693946 -10.8220693946 Force two-norm initial, final = 0.0911254 1.8386e-06 Force max component initial, final = 0.0882254 1.51908e-06 Final line search alpha, max atom move = 1 1.51908e-06 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8876 | 2.8876 | 2.8876 | 0.0 | 85.60 Neigh | 0.033489 | 0.033489 | 0.033489 | 0.0 | 0.99 Comm | 0.040906 | 0.040906 | 0.040906 | 0.0 | 1.21 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.03 Other | | 0.4101 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286368 -10.814825 -10.814825 10.649688 -4.3087189 2.3476044 33.910177 -10.814825 0 1286400 -10.81533 -10.81533 -0.06704053 0.043381037 0.29166856 -0.53617118 -10.81533 0 1286500 -10.815363 -10.815363 -0.00060820016 0.0062130974 -0.064723638 0.05668594 -10.815363 0 1286600 -10.815364 -10.815364 0.004873889 0.0054247222 -0.0028873729 0.012084318 -10.815364 0 1286700 -10.815364 -10.815364 0.00018282347 0.00012448164 0.00032306468 0.00010092409 -10.815364 0 1286735 -10.815364 -10.815364 0.00013104522 0.00042695421 -0.00051719206 0.0004833735 -10.815364 0 Loop time of 2.26396 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 = -10.8148246952 -10.815363796 -10.815363796 Force two-norm initial, final = 0.0920993 2.18131e-06 Force max component initial, final = 0.0891561 1.36029e-06 Final line search alpha, max atom move = 1 1.36029e-06 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8793 | 1.8793 | 1.8793 | 0.0 | 83.01 Neigh | 0.068962 | 0.068962 | 0.068962 | 0.0 | 3.05 Comm | 0.075395 | 0.075395 | 0.075395 | 0.0 | 3.33 Output | 0.020472 | 0.020472 | 0.020472 | 0.0 | 0.90 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.2191 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1286735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286735 -10.808745 -10.808745 9.974206 -4.3504821 2.3309678 31.942132 -10.808745 0 1286800 -10.809209 -10.809209 -0.062571602 0.18656527 -0.31733042 -0.05694966 -10.809209 0 1286900 -10.80922 -10.80922 0.013356978 0.016716073 -0.10494377 0.12829863 -10.80922 0 1287000 -10.80922 -10.80922 -0.01073523 -0.0096735034 -0.026121169 0.0035889825 -10.80922 0 1287100 -10.80922 -10.80922 0.0019417397 0.0027916278 -0.00050364545 0.0035372368 -10.80922 0 1287200 -10.80922 -10.80922 0.0017388917 0.00022406611 0.00570495 -0.00071234113 -10.80922 0 1287300 -10.80922 -10.80922 -0.0066776387 -0.0072930619 -0.0055036995 -0.0072361548 -10.80922 0 1287400 -10.80922 -10.80922 7.9383899e-05 0.0002469667 -0.00032388812 0.00031507311 -10.80922 0 1287435 -10.80922 -10.80922 -0.00010400074 -0.00011017717 -3.4246416e-06 -0.00019840041 -10.80922 0 Loop time of 4.31487 on 1 procs for 700 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 = -10.8087447849 -10.8092202176 -10.8092202176 Force two-norm initial, final = 0.0868516 6.2843e-07 Force max component initial, final = 0.0840184 5.21841e-07 Final line search alpha, max atom move = 1 5.21841e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7229 | 3.7229 | 3.7229 | 0.0 | 86.28 Neigh | 0.07548 | 0.07548 | 0.07548 | 0.0 | 1.75 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 3.82 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.50 Other | | 0.3296 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1287435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287435 -10.803532 -10.803532 8.8673021 -4.0071647 2.1525609 28.45651 -10.803532 0 1287500 -10.803903 -10.803903 0.0085889667 -0.14425284 -0.33310704 0.50312678 -10.803903 0 1287600 -10.803909 -10.803909 0.0031105052 0.038848851 -0.036834754 0.0073174188 -10.803909 0 1287700 -10.80391 -10.80391 -0.0022381832 -0.0077793647 -0.017418601 0.018483416 -10.80391 0 1287800 -10.80391 -10.80391 0.0018961379 0.0028274739 -0.00089692697 0.0037578668 -10.80391 0 1287900 -10.80391 -10.80391 0.00091834516 0.0005659953 0.0019464241 0.00024261609 -10.80391 0 1288000 -10.80391 -10.80391 -6.3472162e-05 0.00032725359 -3.8131024e-05 -0.00047953905 -10.80391 0 1288100 -10.80391 -10.80391 -3.4214754e-05 -3.8682534e-05 -3.2427371e-05 -3.1534358e-05 -10.80391 0 1288146 -10.80391 -10.80391 8.2541678e-08 -6.517634e-06 1.7726667e-05 -1.0961408e-05 -10.80391 0 Loop time of 4.33421 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8035324874 -10.8039096289 -10.8039096289 Force two-norm initial, final = 0.0774157 8.42201e-08 Force max component initial, final = 0.0748822 4.66628e-08 Final line search alpha, max atom move = 0.5 2.33314e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.637 | 3.637 | 3.637 | 0.0 | 83.91 Neigh | 0.066862 | 0.066862 | 0.066862 | 0.0 | 1.54 Comm | 0.16049 | 0.16049 | 0.16049 | 0.0 | 3.70 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.41 Other | | 0.4519 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288146 -10.799281 -10.799281 7.2924223 -3.5830426 1.775019 23.685291 -10.799281 0 1288200 -10.799541 -10.799541 -0.5339072 -0.44815125 -0.80227862 -0.35129173 -10.799541 0 1288300 -10.799546 -10.799546 -0.045003555 -0.089569509 0.072555635 -0.11799679 -10.799546 0 1288400 -10.799546 -10.799546 0.0033052188 0.0011796574 0.0040560575 0.0046799416 -10.799546 0 1288500 -10.799546 -10.799546 9.6114476e-06 -4.7741636e-07 -1.4322533e-05 4.3634293e-05 -10.799546 0 1288600 -10.799546 -10.799546 0.0013539651 -0.0015174419 -0.00098324085 0.0065625779 -10.799546 0 1288700 -10.799546 -10.799546 0.0025274849 0.0011367529 0.0011293126 0.0053163891 -10.799546 0 1288800 -10.799546 -10.799546 0.00017016177 0.00018956237 0.00017997741 0.00014094554 -10.799546 0 1288823 -10.799546 -10.799546 0.00010839877 0.00012950556 0.00013485701 6.0833744e-05 -10.799546 0 Loop time of 4.11143 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 = -10.7992810241 -10.7995464358 -10.7995464358 Force two-norm initial, final = 0.0645393 5.26475e-07 Force max component initial, final = 0.0623517 3.55115e-07 Final line search alpha, max atom move = 1 3.55115e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5041 | 3.5041 | 3.5041 | 0.0 | 85.23 Neigh | 0.047383 | 0.047383 | 0.047383 | 0.0 | 1.15 Comm | 0.19979 | 0.19979 | 0.19979 | 0.0 | 4.86 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.017633 | 0.017633 | 0.017633 | 0.0 | 0.43 Other | | 0.3423 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288823 -10.795967 -10.795967 5.4270117 -3.214516 1.3077339 18.187817 -10.795967 0 1288900 -10.796122 -10.796122 -0.50473919 -1.1313742 -0.67880318 0.29595977 -10.796122 0 1289000 -10.79613 -10.79613 -0.011805982 -0.012189475 0.0015193357 -0.024747806 -10.79613 0 1289100 -10.79613 -10.79613 0.031994465 0.048274368 0.064761943 -0.017052916 -10.79613 0 1289200 -10.79613 -10.79613 0.00061196752 2.6451809e-05 0.0012021941 0.00060725664 -10.79613 0 1289300 -10.79613 -10.79613 0.00014229215 0.00024369505 4.7115222e-05 0.00013606618 -10.79613 0 1289303 -10.79613 -10.79613 -5.8549194e-05 3.5544096e-05 -0.00016170353 -4.9488151e-05 -10.79613 0 Loop time of 2.90266 on 1 procs for 480 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 = -10.7959674334 -10.7961299015 -10.7961299015 Force two-norm initial, final = 0.0497854 5.47257e-07 Force max component initial, final = 0.0478957 4.25924e-07 Final line search alpha, max atom move = 1 4.25924e-07 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5221 | 2.5221 | 2.5221 | 0.0 | 86.89 Neigh | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.71 Comm | 0.09485 | 0.09485 | 0.09485 | 0.0 | 3.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.03 Other | | 0.264 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289303 -10.793552 -10.793552 3.7064299 -2.5449458 0.85437595 12.809859 -10.793552 0 1289400 -10.793632 -10.793632 -0.35644792 0.20889159 -0.42183418 -0.85640119 -10.793632 0 1289500 -10.793635 -10.793635 0.21385619 0.30695043 -0.10734748 0.44196563 -10.793635 0 1289600 -10.793636 -10.793636 0.04406067 0.05818056 -0.066539583 0.14054103 -10.793636 0 1289700 -10.793636 -10.793636 0.0086889338 -0.004253472 0.018866144 0.011454129 -10.793636 0 1289800 -10.793636 -10.793636 0.011246847 0.027738712 0.0078560213 -0.0018541939 -10.793636 0 1289900 -10.793636 -10.793636 0.0047123801 0.0056192964 -0.00085252146 0.0093703656 -10.793636 0 1290000 -10.793636 -10.793636 0.0050487788 -0.0017400958 0.0057927977 0.011093634 -10.793636 0 1290100 -10.793636 -10.793636 0.00074636609 0.00049320079 -0.00025483584 0.0020007333 -10.793636 0 1290200 -10.793636 -10.793636 0.00050018149 0.00074713752 0.00027208079 0.00048132617 -10.793636 0 1290298 -10.793636 -10.793636 -0.00024442535 -0.00053080804 -0.00036447026 0.00016200224 -10.793636 0 Loop time of 6.02624 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7935516407 -10.7936362177 -10.7936362177 Force two-norm initial, final = 0.035227 1.75668e-06 Force max component initial, final = 0.0337422 1.3985e-06 Final line search alpha, max atom move = 1 1.3985e-06 Iterations, force evaluations = 995 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1067 | 5.1067 | 5.1067 | 0.0 | 84.74 Neigh | 0.044134 | 0.044134 | 0.044134 | 0.0 | 0.73 Comm | 0.2229 | 0.2229 | 0.2229 | 0.0 | 3.70 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.37 Other | | 0.6299 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290298 -10.792036 -10.792036 2.1248927 -1.731694 0.42873629 7.6776358 -10.792036 0 1290300 -10.792037 -10.792037 0.31092039 0.86663794 0.73037466 -0.66425142 -10.792037 0 1290400 -10.792068 -10.792068 -0.17082281 -0.57208008 -0.14435312 0.20396476 -10.792068 0 1290500 -10.792068 -10.792068 -0.0070755425 0.021999875 -0.0088801752 -0.034346327 -10.792068 0 1290600 -10.792068 -10.792068 0.0098036069 0.0048637343 -0.0080349975 0.032582084 -10.792068 0 1290700 -10.792068 -10.792068 -0.004633543 -0.017335256 -0.005813859 0.0092484864 -10.792068 0 1290800 -10.792068 -10.792068 4.0605574e-05 4.2295616e-05 3.8788895e-05 4.0732212e-05 -10.792068 0 1290810 -10.792068 -10.792068 1.2745439e-05 1.1269664e-05 9.1255916e-06 1.7841061e-05 -10.792068 0 Loop time of 3.08017 on 1 procs for 512 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7920355893 -10.7920683205 -10.7920683205 Force two-norm initial, final = 0.0212508 6.44912e-08 Force max component initial, final = 0.0202272 4.70032e-08 Final line search alpha, max atom move = 1 4.70032e-08 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6933 | 2.6933 | 2.6933 | 0.0 | 87.44 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.07 Comm | 0.15719 | 0.15719 | 0.15719 | 0.0 | 5.10 Output | 0.020517 | 0.020517 | 0.020517 | 0.0 | 0.67 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.03 Other | | 0.206 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 1290810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290810 -10.791434 -10.791434 0.68901018 -0.76345498 0.10647441 2.7240111 -10.791434 0 1290900 -10.79144 -10.79144 -0.011578283 0.019001653 -0.026830874 -0.026905626 -10.79144 0 1291000 -10.79144 -10.79144 0.0013462065 -0.0074870055 0.0059935288 0.0055320963 -10.79144 0 1291100 -10.79144 -10.79144 -0.0029598469 -0.0014154162 -0.0044779457 -0.0029861787 -10.79144 0 1291165 -10.79144 -10.79144 -1.2312467e-07 -9.6566771e-07 -4.1983925e-06 4.7946862e-06 -10.79144 0 Loop time of 2.13298 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7914338936 -10.7914395852 -10.7914395852 Force two-norm initial, final = 0.00770444 4.05817e-07 Force max component initial, final = 0.00717738 8.8286e-08 Final line search alpha, max atom move = 0.5 4.4143e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 84.74 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 5.93 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.03 Other | | 0.197 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291165 -10.791759 -10.791759 -0.72673609 0.034321617 -0.15142596 -2.0631039 -10.791759 0 1291200 -10.791761 -10.791761 -0.026734494 -0.10498605 -0.13864925 0.16343181 -10.791761 0 1291300 -10.791761 -10.791761 0.065851174 0.069821127 0.1070391 0.020693301 -10.791761 0 1291400 -10.791761 -10.791761 -0.00018010934 -0.00048787237 -0.00068166304 0.00062920739 -10.791761 0 1291486 -10.791761 -10.791761 -0.0002050623 -0.0001384106 -0.00017934825 -0.00029742804 -10.791761 0 Loop time of 1.93332 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7917587039 -10.7917611716 -10.7917611716 Force two-norm initial, final = 0.00556577 9.87599e-07 Force max component initial, final = 0.0054362 7.8371e-07 Final line search alpha, max atom move = 1 7.8371e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6455 | 1.6455 | 1.6455 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031747 | 0.031747 | 0.031747 | 0.0 | 1.64 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.03 Other | | 0.2553 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291486 -10.792999 -10.792999 -2.0307876 0.94083306 -0.41084802 -6.6223478 -10.792999 0 1291500 -10.793017 -10.793017 0.058462258 0.0036374976 0.16743871 0.0043105708 -10.793017 0 1291600 -10.793021 -10.793021 -0.030191833 -0.0079224289 -0.034847709 -0.047805361 -10.793021 0 1291700 -10.793021 -10.793021 -0.0041912947 -0.0023509872 0.045286373 -0.05550927 -10.793021 0 1291800 -10.793021 -10.793021 0.0077097476 0.016441157 0.016547042 -0.0098589562 -10.793021 0 1291900 -10.793021 -10.793021 0.00010186624 0.00097331907 -0.00060087685 -6.6843496e-05 -10.793021 0 1292000 -10.793021 -10.793021 -0.001708381 -0.0014245089 -0.0040611604 0.00036052625 -10.793021 0 1292069 -10.793021 -10.793021 -1.0558387e-05 3.2355777e-05 -9.1272809e-06 -5.4903658e-05 -10.793021 0 Loop time of 3.47713 on 1 procs for 583 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 = -10.7929993425 -10.7930211237 -10.7930211237 Force two-norm initial, final = 0.0179935 2.55773e-07 Force max component initial, final = 0.017449 1.44664e-07 Final line search alpha, max atom move = 1 1.44664e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9989 | 2.9989 | 2.9989 | 0.0 | 86.25 Neigh | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.06 Comm | 0.093987 | 0.093987 | 0.093987 | 0.0 | 2.70 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.62 Other | | 0.3603 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1292069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292069 -10.795136 -10.795136 -3.3750726 1.7711996 -0.75472181 -11.141696 -10.795136 0 1292100 -10.795196 -10.795196 -0.0030826273 -0.0018285326 -0.039133081 0.031713731 -10.795196 0 1292200 -10.795199 -10.795199 0.031901049 -0.015030787 0.045116843 0.065617092 -10.795199 0 1292300 -10.7952 -10.7952 0.046052112 0.024967776 0.040015193 0.073173366 -10.7952 0 1292400 -10.7952 -10.7952 0.0076577586 -0.0034015449 0.0073137347 0.019061086 -10.7952 0 1292500 -10.7952 -10.7952 0.00059171669 -0.01891548 0.010018062 0.010672568 -10.7952 0 1292600 -10.7952 -10.7952 -9.0025709e-05 0.00049681803 0.0005440442 -0.0013109394 -10.7952 0 1292700 -10.7952 -10.7952 3.6080552e-05 0.0016739888 -0.0019811916 0.00041544442 -10.7952 0 1292775 -10.7952 -10.7952 -4.6985666e-07 -1.0874909e-05 1.3284197e-05 -3.8188578e-06 -10.7952 0 Loop time of 4.22666 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.795136426 -10.7951996967 -10.7951996967 Force two-norm initial, final = 0.0303724 6.12334e-07 Force max component initial, final = 0.029354 1.5944e-07 Final line search alpha, max atom move = 0.5 7.97201e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5897 | 3.5897 | 3.5897 | 0.0 | 84.93 Neigh | 0.045974 | 0.045974 | 0.045974 | 0.0 | 1.09 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 3.01 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.03 Other | | 0.4623 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1292775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292775 -10.798162 -10.798162 -4.7802553 2.4702943 -1.1686129 -15.642447 -10.798162 0 1292800 -10.798277 -10.798277 0.18238996 0.32602237 0.26587821 -0.044730695 -10.798277 0 1292900 -10.798288 -10.798288 -0.060301877 -0.042056499 -0.11994323 -0.018905903 -10.798288 0 1293000 -10.798288 -10.798288 0.00011807758 0.040139754 -0.0099765104 -0.029809011 -10.798288 0 1293100 -10.798288 -10.798288 0.023197258 0.032179606 -0.01194311 0.049355278 -10.798288 0 1293200 -10.798288 -10.798288 -0.0012872006 -9.563444e-06 -0.0023378052 -0.001514233 -10.798288 0 1293300 -10.798288 -10.798288 -7.1786388e-06 1.4410874e-05 -3.2175117e-05 -3.7716725e-06 -10.798288 0 1293333 -10.798288 -10.798288 -1.6879152e-05 -0.00015298111 2.5835056e-05 7.6508594e-05 -10.798288 0 Loop time of 3.37011 on 1 procs for 558 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 = -10.7981618112 -10.7982884391 -10.7982884391 Force two-norm initial, final = 0.0426562 4.56291e-07 Force max component initial, final = 0.0412047 4.02864e-07 Final line search alpha, max atom move = 1 4.02864e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8295 | 2.8295 | 2.8295 | 0.0 | 83.96 Neigh | 0.066902 | 0.066902 | 0.066902 | 0.0 | 1.99 Comm | 0.13898 | 0.13898 | 0.13898 | 0.0 | 4.12 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.03 Other | | 0.3335 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293333 -10.802091 -10.802091 -6.1012579 3.1309653 -1.5314185 -19.90332 -10.802091 0 1293400 -10.802298 -10.802298 1.0997649 1.1195175 1.3335318 0.84624532 -10.802298 0 1293500 -10.802299 -10.802299 -0.018349678 -0.013201865 0.0029832058 -0.044830376 -10.802299 0 1293600 -10.802299 -10.802299 0.0071342065 -0.0023001087 0.0074627483 0.01623998 -10.802299 0 1293700 -10.802299 -10.802299 -2.3667527e-07 -7.7085333e-05 0.00013528238 -5.8907068e-05 -10.802299 0 1293789 -10.802299 -10.802299 -5.4916598e-07 -3.9959851e-05 -8.5654674e-06 4.6877821e-05 -10.802299 0 Loop time of 2.76965 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 = -10.8020906493 -10.8022992876 -10.8022992876 Force two-norm initial, final = 0.0542814 2.19369e-07 Force max component initial, final = 0.052416 1.23456e-07 Final line search alpha, max atom move = 1 1.23456e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3757 | 2.3757 | 2.3757 | 0.0 | 85.78 Neigh | 0.091215 | 0.091215 | 0.091215 | 0.0 | 3.29 Comm | 0.053542 | 0.053542 | 0.053542 | 0.0 | 1.93 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.03 Other | | 0.2482 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1293789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293789 -10.806937 -10.806937 -7.4149146 3.4951006 -1.8761157 -23.863729 -10.806937 0 1293800 -10.807176 -10.807176 3.7468444 -2.2159298 9.6136839 3.842779 -10.807176 0 1293900 -10.807238 -10.807238 -0.9978522 -0.64792745 -0.90097428 -1.4446549 -10.807238 0 1294000 -10.80724 -10.80724 -0.18170193 -0.16791597 -0.060208154 -0.31698168 -10.80724 0 1294100 -10.807241 -10.807241 0.025803239 -0.090074929 0.13980319 0.027681459 -10.807241 0 1294200 -10.807241 -10.807241 0.0041825904 0.0052220501 0.0067304328 0.00059528828 -10.807241 0 1294300 -10.807241 -10.807241 0.003621475 0.0013196722 0.0058032493 0.0037415036 -10.807241 0 1294400 -10.807241 -10.807241 -0.0010299002 -0.0027989415 0.00032092081 -0.00061168002 -10.807241 0 1294500 -10.807241 -10.807241 -0.002057863 -0.0032761379 -0.003445319 0.00054786806 -10.807241 0 1294598 -10.807241 -10.807241 0.00065007393 0.0005292206 0.00054603138 0.00087496981 -10.807241 0 Loop time of 4.87279 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 = -10.8069365671 -10.8072413813 -10.8072413813 Force two-norm initial, final = 0.0649907 3.20402e-06 Force max component initial, final = 0.0628266 2.3036e-06 Final line search alpha, max atom move = 1 2.3036e-06 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3691 | 4.3691 | 4.3691 | 0.0 | 89.66 Neigh | 0.071636 | 0.071636 | 0.071636 | 0.0 | 1.47 Comm | 0.065962 | 0.065962 | 0.065962 | 0.0 | 1.35 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.042394 | 0.042394 | 0.042394 | 0.0 | 0.87 Other | | 0.3234 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1294598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294598 -10.812654 -10.812654 -8.4817248 3.7305599 -2.0576106 -27.118124 -10.812654 0 1294600 -10.812674 -10.812674 -2.5862092 -3.6743191 -3.6062034 -0.47810515 -10.812674 0 1294700 -10.813053 -10.813053 -0.086224956 -0.079060168 -0.088407376 -0.091207326 -10.813053 0 1294800 -10.813053 -10.813053 0.007866316 0.0060576694 0.0062298027 0.011311476 -10.813053 0 1294900 -10.813053 -10.813053 -0.00021648782 -0.00016787937 -0.00037656122 -0.00010502287 -10.813053 0 1294972 -10.813053 -10.813053 2.6275927e-05 1.9096888e-05 -3.544361e-05 9.5174503e-05 -10.813053 0 Loop time of 2.30538 on 1 procs for 374 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8126539916 -10.8130534217 -10.8130534217 Force two-norm initial, final = 0.073759 3.68287e-07 Force max component initial, final = 0.0713684 2.50484e-07 Final line search alpha, max atom move = 0.5 1.25242e-07 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8299 | 1.8299 | 1.8299 | 0.0 | 79.38 Neigh | 0.032969 | 0.032969 | 0.032969 | 0.0 | 1.43 Comm | 0.11593 | 0.11593 | 0.11593 | 0.0 | 5.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.3257 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1294972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294972 -10.819064 -10.819064 -9.1817821 3.6718436 -2.0510227 -29.166167 -10.819064 0 1295000 -10.819468 -10.819468 -0.33409258 -1.2150768 -1.3489182 1.5617173 -10.819468 0 1295100 -10.81953 -10.81953 0.10378973 0.031899173 0.32595956 -0.046489553 -10.81953 0 1295200 -10.819534 -10.819534 0.041294517 -0.19715024 -0.10964495 0.43067874 -10.819534 0 1295300 -10.819534 -10.819534 -0.048841207 0.15973161 -0.13197309 -0.17428214 -10.819534 0 1295400 -10.819534 -10.819534 0.022929055 0.049271465 -0.0065461825 0.026061884 -10.819534 0 1295500 -10.819534 -10.819534 0.010565752 0.0054422824 0.02039486 0.0058601125 -10.819534 0 1295600 -10.819534 -10.819534 -0.0070077443 -0.024837012 0.018131645 -0.014317865 -10.819534 0 1295700 -10.819534 -10.819534 0.0021682408 0.0022001967 -0.00050407388 0.0048085995 -10.819534 0 1295800 -10.819534 -10.819534 0.00074156646 0.0011811823 -0.00036226025 0.0014057773 -10.819534 0 1295823 -10.819534 -10.819534 -0.00030383431 7.6883454e-05 -0.00041155576 -0.00057683062 -10.819534 0 Loop time of 5.13565 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8190640512 -10.8195343338 -10.8195343338 Force two-norm initial, final = 0.0792111 2.22758e-06 Force max component initial, final = 0.076727 1.51753e-06 Final line search alpha, max atom move = 1 1.51753e-06 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4641 | 4.4641 | 4.4641 | 0.0 | 86.92 Neigh | 0.11451 | 0.11451 | 0.11451 | 0.0 | 2.23 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 2.51 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.03 Other | | 0.426 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1295823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295823 -10.825819 -10.825819 -9.2481554 3.655735 -1.8595403 -29.540661 -10.825819 0 1295900 -10.826274 -10.826274 0.73057099 2.617469 -2.213296 1.78754 -10.826274 0 1296000 -10.826306 -10.826306 -0.20023892 0.45912409 0.11617214 -1.176013 -10.826306 0 1296100 -10.826309 -10.826309 -0.039956533 -0.19386477 0.13249499 -0.058499822 -10.826309 0 1296200 -10.82631 -10.82631 0.016085357 0.038247957 0.0074032673 0.002604848 -10.82631 0 1296300 -10.82631 -10.82631 -0.013293268 -0.0073356119 -0.0026353326 -0.02990886 -10.82631 0 1296400 -10.82631 -10.82631 -0.0025475689 -0.0031613872 -0.0051749608 0.00069364114 -10.82631 0 1296500 -10.82631 -10.82631 0.0012144513 0.0018380849 -0.00044903174 0.0022543006 -10.82631 0 1296600 -10.82631 -10.82631 -0.00030284136 0.00078482006 -0.00074559924 -0.0009477449 -10.82631 0 1296700 -10.82631 -10.82631 0.00051959151 -0.00050819425 0.00096023561 0.0011067332 -10.82631 0 1296729 -10.82631 -10.82631 -1.6201073e-05 -7.7489312e-06 -1.5385905e-05 -2.5468383e-05 -10.82631 0 Loop time of 5.48746 on 1 procs for 906 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 = -10.8258185442 -10.8263098129 -10.8263098129 Force two-norm initial, final = 0.0802039 9.03893e-08 Force max component initial, final = 0.077679 6.69755e-08 Final line search alpha, max atom move = 1 6.69755e-08 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7529 | 4.7529 | 4.7529 | 0.0 | 86.61 Neigh | 0.09552 | 0.09552 | 0.09552 | 0.0 | 1.74 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 3.51 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.03 Other | | 0.4444 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1296729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296729 -10.832382 -10.832382 -8.6129755 3.3932129 -1.4803451 -27.751794 -10.832382 0 1296800 -10.832815 -10.832815 0.17983836 -0.010297971 0.35902995 0.1907831 -10.832815 0 1296900 -10.832818 -10.832818 0.14071322 0.056691255 0.019557683 0.34589073 -10.832818 0 1297000 -10.83282 -10.83282 0.13827445 0.1674526 0.15732526 0.090045495 -10.83282 0 1297100 -10.832822 -10.832822 0.096162882 0.42653692 -0.04320128 -0.094846998 -10.832822 0 1297200 -10.832823 -10.832823 -0.11014004 -0.18700138 -0.013485617 -0.12993314 -10.832823 0 1297300 -10.832823 -10.832823 0.013204064 0.14265018 -0.12669425 0.02365627 -10.832823 0 1297400 -10.832823 -10.832823 0.016202445 -0.027392612 0.057666853 0.018333094 -10.832823 0 1297500 -10.832823 -10.832823 0.015935036 0.044175854 0.027304461 -0.023675206 -10.832823 0 1297600 -10.832823 -10.832823 0.00055017966 0.00082426388 -0.00030748863 0.0011337637 -10.832823 0 1297700 -10.832823 -10.832823 0.0015476481 -0.0019282243 0.003436681 0.0031344877 -10.832823 0 1297786 -10.832823 -10.832823 -9.0305604e-07 -1.4746772e-05 1.0482251e-05 1.5553528e-06 -10.832823 0 Loop time of 6.33266 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8323824381 -10.8328228225 -10.8328228225 Force two-norm initial, final = 0.075327 5.9439e-07 Force max component initial, final = 0.0729449 1.15729e-07 Final line search alpha, max atom move = 0.5 5.78647e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4807 | 5.4807 | 5.4807 | 0.0 | 86.55 Neigh | 0.09014 | 0.09014 | 0.09014 | 0.0 | 1.42 Comm | 0.23817 | 0.23817 | 0.23817 | 0.0 | 3.76 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.03 Other | | 0.5212 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1297786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297786 -10.838029 -10.838029 -7.2082507 2.5705 -0.91418299 -23.281069 -10.838029 0 1297800 -10.838284 -10.838284 -1.8230465 -2.5097216 -2.6460351 -0.3133827 -10.838284 0 1297900 -10.838335 -10.838335 -0.70965143 -0.5344569 -0.74454432 -0.84995307 -10.838335 0 1298000 -10.838339 -10.838339 0.3304325 0.29058744 0.50502583 0.19568423 -10.838339 0 1298100 -10.83834 -10.83834 0.047662593 -0.31304613 0.14433652 0.31169738 -10.83834 0 1298200 -10.838343 -10.838343 -0.019957886 0.0011100491 -0.029744831 -0.031238877 -10.838343 0 1298300 -10.838343 -10.838343 0.0035059112 0.020192152 0.0034296231 -0.013104042 -10.838343 0 1298400 -10.838343 -10.838343 0.00034041423 0.00020253837 0.00035516098 0.00046354335 -10.838343 0 1298492 -10.838343 -10.838343 1.3226252e-07 -1.0800382e-07 3.387248e-07 1.6606659e-07 -10.838343 0 Loop time of 4.30991 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8380289865 -10.8383428251 -10.8383428251 Force two-norm initial, final = 0.0631031 1.186e-07 Force max component initial, final = 0.0611711 2.89445e-08 Final line search alpha, max atom move = 0.5 1.44723e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5669 | 3.5669 | 3.5669 | 0.0 | 82.76 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 3.17 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 3.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.4395 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298492 -10.841931 -10.841931 -5.0069535 1.0988801 -0.22302164 -15.896719 -10.841931 0 1298500 -10.842033 -10.842033 2.3277099 2.70801 3.0242193 1.2509005 -10.842033 0 1298600 -10.842073 -10.842073 -0.034567962 -0.81259544 0.64998765 0.058903904 -10.842073 0 1298700 -10.842078 -10.842078 0.035156333 0.48047623 -0.45239198 0.077384745 -10.842078 0 1298800 -10.842079 -10.842079 0.031790697 -0.032620539 0.16710437 -0.039111737 -10.842079 0 1298900 -10.84208 -10.84208 -0.00072342681 -0.0082408578 -0.0025438487 0.008614426 -10.84208 0 1299000 -10.84208 -10.84208 -0.0015866764 -0.0042827861 -0.0026294216 0.0021521784 -10.84208 0 1299100 -10.84208 -10.84208 -0.0021191617 -0.0058765403 8.4221967e-05 -0.00056516694 -10.84208 0 1299200 -10.84208 -10.84208 -0.0017413058 -0.00073095187 -0.0001562149 -0.0043367507 -10.84208 0 1299300 -10.84208 -10.84208 -2.3047494e-05 -1.844012e-05 -2.9795094e-05 -2.0907267e-05 -10.84208 0 1299385 -10.84208 -10.84208 1.4313397e-05 1.9329968e-05 1.021976e-05 1.3390462e-05 -10.84208 0 Loop time of 5.34718 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 = -10.8419306504 -10.8420797024 -10.8420797024 Force two-norm initial, final = 0.0429474 6.74269e-08 Force max component initial, final = 0.0417563 5.07597e-08 Final line search alpha, max atom move = 1 5.07597e-08 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6971 | 4.6971 | 4.6971 | 0.0 | 87.84 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 0.56 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 2.06 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.042458 | 0.042458 | 0.042458 | 0.0 | 0.79 Other | | 0.4675 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1299385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299385 -10.84339 -10.84339 -2.0286199 -0.7852593 0.64691097 -5.9475114 -10.84339 0 1299400 -10.843411 -10.843411 -0.20436818 -0.3780159 -0.083061745 -0.1520269 -10.843411 0 1299500 -10.843415 -10.843415 -0.1134927 -0.10706876 -0.031646349 -0.20176298 -10.843415 0 1299600 -10.843416 -10.843416 -0.035847519 -0.035937171 -0.021098538 -0.050506849 -10.843416 0 1299700 -10.843416 -10.843416 -0.027745765 0.0052783931 -0.024845153 -0.063670534 -10.843416 0 1299800 -10.843416 -10.843416 0.0096769743 0.001055426 -0.0025458335 0.03052133 -10.843416 0 1299900 -10.843416 -10.843416 0.0014236638 0.0024608878 0.0017770599 3.3043683e-05 -10.843416 0 1300000 -10.843416 -10.843416 0.00011615706 -3.6300786e-05 0.00039584543 -1.1073454e-05 -10.843416 0 1300097 -10.843416 -10.843416 6.6931267e-08 4.2497644e-08 9.5803744e-08 6.2492415e-08 -10.843416 0 Loop time of 4.24544 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433902135 -10.8434160613 -10.8434160613 Force two-norm initial, final = 0.0163614 2.17198e-08 Force max component initial, final = 0.0156194 4.44187e-09 Final line search alpha, max atom move = 0.5 2.22093e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5116 | 3.5116 | 3.5116 | 0.0 | 82.71 Neigh | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.05 Comm | 0.24557 | 0.24557 | 0.24557 | 0.0 | 5.78 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.042223 | 0.042223 | 0.042223 | 0.0 | 0.99 Other | | 0.4437 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1300097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300097 -10.842139 -10.842139 1.4780407 -2.601871 1.7652095 5.2707835 -10.842139 0 1300100 -10.842141 -10.842141 0.67338153 0.24585214 -1.9762303 3.7505227 -10.842141 0 1300200 -10.842159 -10.842159 0.0051558221 0.0037115013 0.050677732 -0.038921767 -10.842159 0 1300300 -10.842159 -10.842159 0.038967217 0.011600325 0.053004888 0.052296439 -10.842159 0 1300400 -10.842159 -10.842159 -0.0022643618 0.00027683465 -0.0086319178 0.0015619977 -10.842159 0 1300500 -10.842159 -10.842159 0.0020619071 0.00049046396 0.002389128 0.0033061295 -10.842159 0 1300569 -10.842159 -10.842159 -0.00018295783 2.0317352e-05 -0.00015964287 -0.00040954797 -10.842159 0 Loop time of 2.80092 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 = -10.842139038 -10.8421591421 -10.8421591421 Force two-norm initial, final = 0.0165093 1.15898e-06 Force max component initial, final = 0.0138411 1.07544e-06 Final line search alpha, max atom move = 1 1.07544e-06 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4375 | 2.4375 | 2.4375 | 0.0 | 87.02 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.04 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 4.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.03 Other | | 0.2427 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300569 -10.838503 -10.838503 4.794539 -4.1090013 2.8450241 15.647594 -10.838503 0 1300600 -10.838623 -10.838623 -0.017516439 0.083383297 0.15161633 -0.28754894 -10.838623 0 1300700 -10.838634 -10.838634 0.011371663 0.05700995 0.010800957 -0.033695919 -10.838634 0 1300800 -10.838634 -10.838634 0.034235465 0.026125716 0.035694427 0.040886252 -10.838634 0 1300900 -10.838634 -10.838634 0.003566103 -0.0080787773 0.0074454735 0.011331613 -10.838634 0 1301000 -10.838634 -10.838634 -0.0029257842 0.0028489339 -0.0078824397 -0.0037438468 -10.838634 0 1301100 -10.838634 -10.838634 0.0011161608 0.0021603023 0.0050686748 -0.0038804946 -10.838634 0 1301183 -10.838634 -10.838634 1.3039457e-05 -0.00071839697 0.00070289542 5.4619921e-05 -10.838634 0 Loop time of 3.6947 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8385026758 -10.8386338455 -10.8386338455 Force two-norm initial, final = 0.0441393 2.6514e-06 Force max component initial, final = 0.0410929 1.88724e-06 Final line search alpha, max atom move = 1 1.88724e-06 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.227 | 3.227 | 3.227 | 0.0 | 87.34 Neigh | 0.047262 | 0.047262 | 0.047262 | 0.0 | 1.28 Comm | 0.083421 | 0.083421 | 0.083421 | 0.0 | 2.26 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.03 Other | | 0.3357 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1301183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301183 -10.833256 -10.833256 7.3183146 -5.074942 3.6167344 23.413151 -10.833256 0 1301200 -10.833494 -10.833494 -0.069533111 0.014839381 0.28795414 -0.51139285 -10.833494 0 1301300 -10.833534 -10.833534 0.24047911 0.3222756 0.10468586 0.29447588 -10.833534 0 1301400 -10.833535 -10.833535 -0.029797504 -0.12842845 0.15239608 -0.11336014 -10.833535 0 1301500 -10.833535 -10.833535 0.0074649828 -0.036966005 0.069703609 -0.010342656 -10.833535 0 1301600 -10.833535 -10.833535 0.012882912 0.020767732 0.11292849 -0.095047482 -10.833535 0 1301700 -10.833535 -10.833535 0.0089117385 0.011335728 0.010554934 0.004844554 -10.833535 0 1301800 -10.833535 -10.833535 0.00040357765 0.00041269951 -0.00019343684 0.00099147029 -10.833535 0 1301819 -10.833535 -10.833535 0.00014825894 0.00016167893 -3.2528377e-05 0.00031562626 -10.833535 0 Loop time of 3.83625 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 = -10.8332555671 -10.8335351959 -10.8335351959 Force two-norm initial, final = 0.0651177 9.59312e-07 Force max component initial, final = 0.0614976 8.28966e-07 Final line search alpha, max atom move = 1 8.28966e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2485 | 3.2485 | 3.2485 | 0.0 | 84.68 Neigh | 0.07078 | 0.07078 | 0.07078 | 0.0 | 1.85 Comm | 0.16165 | 0.16165 | 0.16165 | 0.0 | 4.21 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.56 Other | | 0.3335 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301819 -10.827273 -10.827273 8.7574942 -5.4462412 3.9527059 27.766018 -10.827273 0 1301900 -10.827651 -10.827651 -0.16802031 -1.447939 0.87375739 0.070120685 -10.827651 0 1302000 -10.827655 -10.827655 0.23372728 0.18232802 0.1887003 0.33015354 -10.827655 0 1302100 -10.827655 -10.827655 -0.036363693 -0.010338889 -0.041284956 -0.057467236 -10.827655 0 1302200 -10.827656 -10.827656 -0.032047753 -0.083144327 0.019563294 -0.032562225 -10.827656 0 1302300 -10.827656 -10.827656 0.0015668774 -0.018763131 0.060878672 -0.037414909 -10.827656 0 1302400 -10.827656 -10.827656 -0.0080118478 -0.0026389529 0.0083039685 -0.029700559 -10.827656 0 1302500 -10.827656 -10.827656 0.023434974 0.052534557 0.027426734 -0.0096563681 -10.827656 0 1302600 -10.827656 -10.827656 0.00045987924 0.0040619438 -0.0016155206 -0.0010667854 -10.827656 0 1302700 -10.827656 -10.827656 -0.0013202288 -0.0030063188 -0.0001088332 -0.00084553428 -10.827656 0 1302800 -10.827656 -10.827656 0.00011604408 0.00014905141 6.1421601e-05 0.00013765921 -10.827656 0 1302874 -10.827656 -10.827656 1.0211453e-06 -9.4447219e-07 -1.0776623e-06 5.0855705e-06 -10.827656 0 Loop time of 6.36937 on 1 procs for 1055 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.827272706 -10.8276557647 -10.8276557647 Force two-norm initial, final = 0.0767945 2.79551e-08 Force max component initial, final = 0.0729513 1.33607e-08 Final line search alpha, max atom move = 0.5 6.68033e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2896 | 5.2896 | 5.2896 | 0.0 | 83.05 Neigh | 0.052467 | 0.052467 | 0.052467 | 0.0 | 0.82 Comm | 0.19748 | 0.19748 | 0.19748 | 0.0 | 3.10 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.03 Other | | 0.8275 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1302874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302874 -10.831415 -10.831415 -5.4673176 -0.8340981 1.7183088 -17.286164 -10.831415 0 1302900 -10.831556 -10.831556 4.1253815 3.6211886 0.70491714 8.0500388 -10.831556 0 1303000 -10.831582 -10.831582 -0.029232549 -0.10245259 -0.0085417233 0.023296667 -10.831582 0 1303100 -10.831582 -10.831582 0.02921903 0.054128547 0.037085417 -0.0035568749 -10.831582 0 1303200 -10.831582 -10.831582 0.0013907071 0.0033846632 0.00061105114 0.00017640707 -10.831582 0 1303300 -10.831582 -10.831582 -0.00023298489 -0.00089139574 0.00057072308 -0.000378282 -10.831582 0 1303400 -10.831582 -10.831582 -0.0001419731 0.00012543715 -0.00038071235 -0.00017064411 -10.831582 0 1303428 -10.831582 -10.831582 0.00040421293 0.00063270743 0.00020588829 0.00037404308 -10.831582 0 Loop time of 3.41695 on 1 procs for 554 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8314150341 -10.8315819172 -10.8315819172 Force two-norm initial, final = 0.0467928 2.06099e-06 Force max component initial, final = 0.0454326 1.66253e-06 Final line search alpha, max atom move = 1 1.66253e-06 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9036 | 2.9036 | 2.9036 | 0.0 | 84.98 Neigh | 0.092479 | 0.092479 | 0.092479 | 0.0 | 2.71 Comm | 0.082242 | 0.082242 | 0.082242 | 0.0 | 2.41 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.03 Other | | 0.3373 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1303428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303428 -10.825529 -10.825529 8.5581545 -6.0809934 4.7177928 27.037664 -10.825529 0 1303500 -10.825886 -10.825886 0.2694852 -1.6667597 0.016445371 2.45877 -10.825886 0 1303600 -10.825892 -10.825892 0.18216898 0.30469224 0.1333549 0.10845979 -10.825892 0 1303700 -10.825892 -10.825892 0.0044017384 0.00083713762 0.0091002546 0.0032678228 -10.825892 0 1303800 -10.825892 -10.825892 -0.00095075328 0.00062826352 -0.00096782889 -0.0025126945 -10.825892 0 1303900 -10.825892 -10.825892 -7.6279079e-06 -0.00016921734 3.946118e-05 0.00010687243 -10.825892 0 1304000 -10.825892 -10.825892 4.9693408e-06 5.0955774e-06 6.8315572e-06 2.9808877e-06 -10.825892 0 1304083 -10.825892 -10.825892 -6.3517434e-08 -8.8007227e-09 -7.1865933e-08 -1.0988565e-07 -10.825892 0 Loop time of 3.9787 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 = -10.8255291299 -10.825892474 -10.825892474 Force two-norm initial, final = 0.075528 3.51701e-10 Force max component initial, final = 0.0710453 2.88722e-10 Final line search alpha, max atom move = 1 2.88722e-10 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2487 | 3.2487 | 3.2487 | 0.0 | 81.65 Neigh | 0.074198 | 0.074198 | 0.074198 | 0.0 | 1.86 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 5.02 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.021671 | 0.021671 | 0.021671 | 0.0 | 0.54 Other | | 0.4341 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304083 -10.820117 -10.820117 8.2814495 -5.9314515 4.2511568 26.524643 -10.820117 0 1304100 -10.82042 -10.82042 -0.52932488 -1.1590044 -0.42943818 0.00046794577 -10.82042 0 1304200 -10.82046 -10.82046 -0.027646065 0.30697756 -0.20614605 -0.18376971 -10.82046 0 1304300 -10.820461 -10.820461 -0.0093736195 -0.014775962 -0.069324463 0.055979567 -10.820461 0 1304400 -10.820461 -10.820461 -0.0036665921 0.015293257 -0.0046258374 -0.021667196 -10.820461 0 1304500 -10.820461 -10.820461 0.026585369 0.024060951 0.037223496 0.018471661 -10.820461 0 1304600 -10.820461 -10.820461 9.9177039e-05 0.00043123773 3.3890599e-05 -0.00016759721 -10.820461 0 1304700 -10.820461 -10.820461 -0.00010797055 -3.4815271e-05 -3.3687654e-05 -0.00025540872 -10.820461 0 1304800 -10.820461 -10.820461 -1.3939327e-05 -1.4595411e-05 -1.0969127e-05 -1.6253442e-05 -10.820461 0 1304804 -10.820461 -10.820461 7.856396e-09 2.1820471e-06 -7.3100197e-07 -1.4274759e-06 -10.820461 0 Loop time of 4.30413 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8201167112 -10.8204614357 -10.8204614357 Force two-norm initial, final = 0.0738931 9.81367e-09 Force max component initial, final = 0.069721 5.73833e-09 Final line search alpha, max atom move = 0.5 2.86917e-09 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8364 | 3.8364 | 3.8364 | 0.0 | 89.13 Neigh | 0.028919 | 0.028919 | 0.028919 | 0.0 | 0.67 Comm | 0.16854 | 0.16854 | 0.16854 | 0.0 | 3.92 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.2686 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1304804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304804 -10.815383 -10.815383 7.4190036 -5.2678047 3.5638251 23.96099 -10.815383 0 1304900 -10.815661 -10.815661 0.1441621 0.13551437 0.088770927 0.208201 -10.815661 0 1305000 -10.815662 -10.815662 0.062962032 0.0586138 0.065732489 0.064539808 -10.815662 0 1305100 -10.815663 -10.815663 0.061255088 0.057259245 0.10688991 0.019616106 -10.815663 0 1305200 -10.815664 -10.815664 -0.031227674 -0.14960137 0.25368219 -0.19776384 -10.815664 0 1305300 -10.815664 -10.815664 -0.001421308 0.0032690168 -0.001903531 -0.0056294099 -10.815664 0 1305400 -10.815664 -10.815664 0.00045319748 0.0011228244 0.0015443513 -0.0013075832 -10.815664 0 1305500 -10.815664 -10.815664 -0.00021383793 -0.0001729186 0.0010062608 -0.001474856 -10.815664 0 1305510 -10.815664 -10.815664 -3.0779621e-08 8.0556159e-07 2.5767385e-06 -3.4746389e-06 -10.815664 0 Loop time of 4.23847 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8153833834 -10.8156642339 -10.8156642339 Force two-norm initial, final = 0.066586 4.05806e-07 Force max component initial, final = 0.0630041 9.18027e-08 Final line search alpha, max atom move = 0.5 4.59014e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.58 | 3.58 | 3.58 | 0.0 | 84.46 Neigh | 0.0431 | 0.0431 | 0.0431 | 0.0 | 1.02 Comm | 0.15961 | 0.15961 | 0.15961 | 0.0 | 3.77 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.03 Other | | 0.4542 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1305510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305510 -10.811512 -10.811512 6.1992083 -4.2654623 2.8811095 19.981978 -10.811512 0 1305600 -10.811708 -10.811708 0.12712733 -0.19219007 0.76870895 -0.19513688 -10.811708 0 1305700 -10.81171 -10.81171 -0.015210861 -0.067421432 0.12601855 -0.10422971 -10.81171 0 1305800 -10.81171 -10.81171 0.054853073 0.060684078 0.089946859 0.013928282 -10.81171 0 1305900 -10.81171 -10.81171 -0.009773884 -0.027443215 -0.021665939 0.019787503 -10.81171 0 1306000 -10.81171 -10.81171 -0.0019024628 -0.0024866728 -0.0024476928 -0.0007730228 -10.81171 0 1306100 -10.81171 -10.81171 -0.00015922247 -0.0001328777 -0.00031746354 -2.7326165e-05 -10.81171 0 1306200 -10.81171 -10.81171 -0.00018681695 -0.00033354976 -0.00079230632 0.00056540523 -10.81171 0 1306300 -10.81171 -10.81171 -1.0248871e-05 -2.4162265e-05 -1.7550432e-05 1.0966083e-05 -10.81171 0 1306400 -10.81171 -10.81171 4.0385208e-07 9.1252937e-08 2.7462024e-07 8.4568306e-07 -10.81171 0 1306421 -10.81171 -10.81171 1.1251144e-08 -9.9130495e-08 -1.1598781e-07 2.4887174e-07 -10.81171 0 Loop time of 5.47481 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 = -10.8115120009 -10.811710231 -10.811710231 Force two-norm initial, final = 0.0554437 1.27377e-09 Force max component initial, final = 0.0525584 6.54589e-10 Final line search alpha, max atom move = 1 6.54589e-10 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7498 | 4.7498 | 4.7498 | 0.0 | 86.76 Neigh | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.40 Comm | 0.1914 | 0.1914 | 0.1914 | 0.0 | 3.50 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.03 Other | | 0.5099 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1306421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306421 -10.808581 -10.808581 4.540657 -3.5591072 2.1280254 15.053053 -10.808581 0 1306500 -10.808697 -10.808697 0.0052092574 0.014390895 0.0028262004 -0.0015893227 -10.808697 0 1306600 -10.808697 -10.808697 0.019721254 -0.013405254 0.02329428 0.049274737 -10.808697 0 1306700 -10.808698 -10.808698 -0.009212737 -0.027947088 -0.028497503 0.02880638 -10.808698 0 1306800 -10.808698 -10.808698 0.013589766 0.0086763827 0.032901506 -0.00080858967 -10.808698 0 1306900 -10.808698 -10.808698 0.00068354288 0.0020711743 -0.0034645666 0.0034440209 -10.808698 0 1307000 -10.808698 -10.808698 -0.001206183 -0.0016702533 -0.00026576857 -0.0016825272 -10.808698 0 1307100 -10.808698 -10.808698 0.0013734666 0.0033037952 0.00081430909 2.2954644e-06 -10.808698 0 1307200 -10.808698 -10.808698 -0.00062631099 -0.00039565761 -0.0016268231 0.00014354775 -10.808698 0 1307258 -10.808698 -10.808698 4.0289263e-07 -8.5505139e-08 9.7304089e-07 3.2114214e-07 -10.808698 0 Loop time of 5.03637 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.808580662 -10.8086975753 -10.8086975753 Force two-norm initial, final = 0.0419882 3.92596e-09 Force max component initial, final = 0.0396048 2.56053e-09 Final line search alpha, max atom move = 0.5 1.28026e-09 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1717 | 4.1717 | 4.1717 | 0.0 | 82.83 Neigh | 0.0043156 | 0.0043156 | 0.0043156 | 0.0 | 0.09 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 3.43 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.03 Other | | 0.6857 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1307258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307258 -10.806593 -10.806593 2.8656226 -2.76974 1.3997864 9.9668213 -10.806593 0 1307300 -10.806646 -10.806646 0.2767529 0.24397141 0.2571974 0.32908989 -10.806646 0 1307400 -10.806647 -10.806647 0.012258117 -0.0062533184 0.012142818 0.030884852 -10.806647 0 1307500 -10.806647 -10.806647 -0.11385434 -0.097999774 -0.13301511 -0.11054813 -10.806647 0 1307600 -10.806647 -10.806647 0.00059283459 0.0012244344 0.00083340794 -0.0002793386 -10.806647 0 1307700 -10.806647 -10.806647 0.0010963879 0.001655365 0.0010174807 0.00061631803 -10.806647 0 1307785 -10.806647 -10.806647 3.2991983e-05 0.00010590462 3.7264177e-05 -4.419285e-05 -10.806647 0 Loop time of 3.14805 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8065930894 -10.8066473579 -10.8066473579 Force two-norm initial, final = 0.0281039 3.26917e-07 Force max component initial, final = 0.0262283 2.78744e-07 Final line search alpha, max atom move = 1 2.78744e-07 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7829 | 2.7829 | 2.7829 | 0.0 | 88.40 Neigh | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.62 Comm | 0.11668 | 0.11668 | 0.11668 | 0.0 | 3.71 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.017285 | 0.017285 | 0.017285 | 0.0 | 0.55 Other | | 0.2115 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1307785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307785 -10.80554 -10.80554 1.4604119 -1.5434318 0.74489477 5.1797726 -10.80554 0 1307800 -10.805554 -10.805554 -1.6319995 -0.43600125 -1.6133527 -2.8466444 -10.805554 0 1307900 -10.805556 -10.805556 0.00059127052 -0.0066930139 -0.032428848 0.040895674 -10.805556 0 1308000 -10.805556 -10.805556 0.022495449 0.018540999 0.022673013 0.026272336 -10.805556 0 1308100 -10.805556 -10.805556 0.0077108063 0.008689674 0.029991477 -0.015548732 -10.805556 0 1308200 -10.805556 -10.805556 -0.0025894313 -0.0035642492 -0.0034932352 -0.0007108094 -10.805556 0 1308300 -10.805557 -10.805557 6.9527637e-05 0.000183023 0.00017530561 -0.00014974569 -10.805557 0 1308400 -10.805557 -10.805557 9.7651875e-05 -3.3479333e-05 -2.4868735e-05 0.00035130369 -10.805557 0 1308489 -10.805557 -10.805557 -2.1091902e-06 -1.7977044e-06 -1.8269781e-06 -2.702888e-06 -10.805557 0 Loop time of 4.20841 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8055402711 -10.8055565005 -10.8055565005 Force two-norm initial, final = 0.0147259 1.39704e-08 Force max component initial, final = 0.0136327 7.11373e-09 Final line search alpha, max atom move = 0.5 3.55687e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7128 | 3.7128 | 3.7128 | 0.0 | 88.22 Neigh | 0.022743 | 0.022743 | 0.022743 | 0.0 | 0.54 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 2.83 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.03 Other | | 0.3523 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1308489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308489 -10.805431 -10.805431 0.024270549 -0.36651566 0.050966897 0.38836041 -10.805431 0 1308500 -10.805432 -10.805432 -0.33309941 -0.28020962 -0.015060031 -0.70402857 -10.805432 0 1308600 -10.805432 -10.805432 -0.0209813 -0.018153475 -0.032985077 -0.011805347 -10.805432 0 1308700 -10.805432 -10.805432 0.0024908085 -0.039789238 0.0074507519 0.039810912 -10.805432 0 1308800 -10.805432 -10.805432 0.016110455 0.0073128992 0.013831829 0.027186638 -10.805432 0 1308900 -10.805432 -10.805432 8.089865e-06 8.1914515e-06 4.5066642e-06 1.1571479e-05 -10.805432 0 1308906 -10.805432 -10.805432 6.8178416e-06 -9.8046867e-06 -8.5038069e-06 3.8762018e-05 -10.805432 0 Loop time of 2.49924 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 = -10.8054309366 -10.8054321616 -10.8054321616 Force two-norm initial, final = 0.0016772 1.12064e-07 Force max component initial, final = 0.00102221 1.02026e-07 Final line search alpha, max atom move = 1 1.02026e-07 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2757 | 2.2757 | 2.2757 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075833 | 0.075833 | 0.075833 | 0.0 | 3.03 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.03 Other | | 0.1467 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1308906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308906 -10.806271 -10.806271 -1.4780528 0.67372549 -0.68114022 -4.4267437 -10.806271 0 1309000 -10.806281 -10.806281 -0.002112765 0.052253563 0.0064673796 -0.065059238 -10.806281 0 1309100 -10.806281 -10.806281 0.0016584258 0.013958074 -0.00079600424 -0.0081867925 -10.806281 0 1309200 -10.806281 -10.806281 0.0003809964 0.0013273668 0.00021976213 -0.00040413973 -10.806281 0 1309300 -10.806281 -10.806281 -3.6783801e-06 5.8799934e-06 6.203849e-06 -2.3118983e-05 -10.806281 0 1309306 -10.806281 -10.806281 -2.3189577e-06 -1.5719737e-06 -1.5523913e-05 1.0139014e-05 -10.806281 0 Loop time of 2.40262 on 1 procs for 400 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 = -10.8062709908 -10.8062808148 -10.8062808148 Force two-norm initial, final = 0.0121472 9.66829e-08 Force max component initial, final = 0.0116517 4.08584e-08 Final line search alpha, max atom move = 1 4.08584e-08 Iterations, force evaluations = 400 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1059 | 2.1059 | 2.1059 | 0.0 | 87.65 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.94 Comm | 0.09567 | 0.09567 | 0.09567 | 0.0 | 3.98 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.1775 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1309306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309306 -10.808056 -10.808056 -2.8127301 1.871557 -1.3199158 -8.9898315 -10.808056 0 1309400 -10.808097 -10.808097 0.051726086 0.090292888 0.027095426 0.037789944 -10.808097 0 1309500 -10.808097 -10.808097 -0.03504861 -0.0053833461 -0.049334789 -0.050427695 -10.808097 0 1309600 -10.808097 -10.808097 -0.001673763 -0.0015132043 0.0010389093 -0.004546994 -10.808097 0 1309700 -10.808097 -10.808097 -0.0030736539 -0.0040839921 -0.0045033509 -0.00063361882 -10.808097 0 1309759 -10.808097 -10.808097 -0.00021488652 -0.00043335783 -0.00035441118 0.00014310945 -10.808097 0 Loop time of 2.73527 on 1 procs for 453 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 = -10.8080560589 -10.8080968335 -10.8080968335 Force two-norm initial, final = 0.0248889 1.97586e-06 Force max component initial, final = 0.0236607 1.14039e-06 Final line search alpha, max atom move = 1 1.14039e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3297 | 2.3297 | 2.3297 | 0.0 | 85.17 Neigh | 0.004312 | 0.004312 | 0.004312 | 0.0 | 0.16 Comm | 0.057161 | 0.057161 | 0.057161 | 0.0 | 2.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.78 Other | | 0.3227 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1309759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309759 -10.810782 -10.810782 -4.1119395 2.9055703 -1.9558994 -13.285489 -10.810782 0 1309800 -10.81087 -10.81087 0.21794216 0.097760782 0.31785376 0.23821194 -10.81087 0 1309900 -10.810873 -10.810873 -0.091956944 -0.063036441 -0.093214243 -0.11962015 -10.810873 0 1310000 -10.810873 -10.810873 -0.0040712022 -0.0061113992 -0.0026115796 -0.0034906276 -10.810873 0 1310100 -10.810873 -10.810873 -0.00023732701 -0.0015669427 0.00018701624 0.00066794548 -10.810873 0 1310200 -10.810873 -10.810873 -0.0015746981 -0.0015215591 -0.00098571579 -0.0022168195 -10.810873 0 1310300 -10.810873 -10.810873 0.0010773291 0.0013410149 0.0013602806 0.00053069164 -10.810873 0 1310343 -10.810873 -10.810873 -8.5534715e-05 -6.3215022e-05 -9.0504014e-05 -0.00010288511 -10.810873 0 Loop time of 3.52713 on 1 procs for 584 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 = -10.8107816997 -10.8108733772 -10.8108733772 Force two-norm initial, final = 0.0368816 4.00873e-07 Force max component initial, final = 0.034962 2.70756e-07 Final line search alpha, max atom move = 1 2.70756e-07 Iterations, force evaluations = 584 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0743 | 3.0743 | 3.0743 | 0.0 | 87.16 Neigh | 0.004868 | 0.004868 | 0.004868 | 0.0 | 0.14 Comm | 0.22078 | 0.22078 | 0.22078 | 0.0 | 6.26 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.03 Other | | 0.2259 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1310343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310343 -10.814425 -10.814425 -5.411414 3.6475446 -2.5898606 -17.291926 -10.814425 0 1310400 -10.81458 -10.81458 -0.21287769 -0.3016538 -0.27832095 -0.058658308 -10.81458 0 1310500 -10.814583 -10.814583 0.073424209 -0.22687038 0.42273115 0.024411859 -10.814583 0 1310600 -10.814584 -10.814584 0.048052859 0.047408727 0.042753873 0.053995977 -10.814584 0 1310700 -10.814584 -10.814584 -0.00046964478 -0.0070804529 0.0002398927 0.0054316258 -10.814584 0 1310800 -10.814584 -10.814584 -0.0027553848 -0.0055985263 -0.00064697509 -0.002020653 -10.814584 0 1310900 -10.814584 -10.814584 0.00021090667 0.00029417682 -0.00014393481 0.00048247801 -10.814584 0 1310945 -10.814584 -10.814584 -0.00019649802 0.0001021978 -0.00028192902 -0.00040976285 -10.814584 0 Loop time of 3.65008 on 1 procs for 602 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 = -10.8144250949 -10.8145836677 -10.8145836677 Force two-norm initial, final = 0.0479641 1.35337e-06 Force max component initial, final = 0.0454965 1.07814e-06 Final line search alpha, max atom move = 1 1.07814e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0717 | 3.0717 | 3.0717 | 0.0 | 84.15 Neigh | 0.046182 | 0.046182 | 0.046182 | 0.0 | 1.27 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 3.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.041959 | 0.041959 | 0.041959 | 0.0 | 1.15 Other | | 0.3503 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1310945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310945 -10.818911 -10.818911 -6.4581727 4.5207675 -3.1241381 -20.771148 -10.818911 0 1311000 -10.819136 -10.819136 0.03086049 0.012546711 -0.035893068 0.11592783 -10.819136 0 1311100 -10.819143 -10.819143 -0.0039827345 0.092966929 -0.0066173011 -0.098297831 -10.819143 0 1311200 -10.819143 -10.819143 -0.0068808548 -0.0054493252 -0.0094640019 -0.0057292374 -10.819143 0 1311250 -10.819143 -10.819143 0.00047414735 0.00030759299 0.0017110399 -0.00059619083 -10.819143 0 Loop time of 1.88881 on 1 procs for 305 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 = -10.8189111094 -10.8191431796 -10.8191431796 Force two-norm initial, final = 0.0576974 5.04744e-06 Force max component initial, final = 0.054637 4.4997e-06 Final line search alpha, max atom move = 1 4.4997e-06 Iterations, force evaluations = 305 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5697 | 1.5697 | 1.5697 | 0.0 | 83.10 Neigh | 0.04944 | 0.04944 | 0.04944 | 0.0 | 2.62 Comm | 0.048326 | 0.048326 | 0.048326 | 0.0 | 2.56 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.03 Other | | 0.2206 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1311250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311250 -10.824094 -10.824094 -7.2641719 5.2140468 -3.6310065 -23.375556 -10.824094 0 1311300 -10.824383 -10.824383 -0.015194051 0.0046058949 0.027511586 -0.077699635 -10.824383 0 1311400 -10.824391 -10.824391 0.0056159009 -0.015687204 0.14373744 -0.11120253 -10.824391 0 1311500 -10.824391 -10.824391 -0.0025748106 -0.0049870412 0.00077199887 -0.0035093895 -10.824391 0 1311600 -10.824391 -10.824391 -0.000286169 -0.00016285933 0.00044919334 -0.001144841 -10.824391 0 1311605 -10.824391 -10.824391 -2.6599618e-06 -2.6128775e-06 -1.6157703e-06 -3.7512378e-06 -10.824391 0 Loop time of 2.19151 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8240936422 -10.8243913587 -10.8243913587 Force two-norm initial, final = 0.0650488 2.58135e-07 Force max component initial, final = 0.0614696 5.74017e-08 Final line search alpha, max atom move = 0.5 2.87009e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9184 | 1.9184 | 1.9184 | 0.0 | 87.54 Neigh | 0.045387 | 0.045387 | 0.045387 | 0.0 | 2.07 Comm | 0.054082 | 0.054082 | 0.054082 | 0.0 | 2.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.1728 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1311605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311605 -10.829703 -10.829703 -7.8021207 5.3185327 -4.1249243 -24.59997 -10.829703 0 1311700 -10.830029 -10.830029 0.81655321 1.6765911 -0.068808848 0.8418774 -10.830029 0 1311800 -10.830037 -10.830037 0.034014763 -0.40545219 -0.032629416 0.54012589 -10.830037 0 1311900 -10.830037 -10.830037 -0.10612241 0.079853375 -0.084663318 -0.31355728 -10.830037 0 1312000 -10.830038 -10.830038 0.029772229 -0.087135763 0.032422104 0.14403035 -10.830038 0 1312100 -10.830038 -10.830038 -0.031052561 -0.054410175 0.0084427864 -0.047190296 -10.830038 0 1312200 -10.830038 -10.830038 0.024427342 0.012241607 0.039262456 0.021777962 -10.830038 0 1312300 -10.830038 -10.830038 -0.014236236 -0.038382768 -0.0016830452 -0.0026428932 -10.830038 0 1312400 -10.830038 -10.830038 0.011687587 -0.015726795 0.023418322 0.027371232 -10.830038 0 1312500 -10.830038 -10.830038 0.00010019891 0.00022553713 -9.4837193e-05 0.00016989679 -10.830038 0 1312546 -10.830038 -10.830038 0.00016179991 0.00016963313 0.00036616762 -5.0401004e-05 -10.830038 0 Loop time of 5.73362 on 1 procs for 941 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 = -10.8297030994 -10.830037816 -10.830037816 Force two-norm initial, final = 0.0685019 1.09729e-06 Force max component initial, final = 0.0646685 9.62348e-07 Final line search alpha, max atom move = 1 9.62348e-07 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7512 | 4.7512 | 4.7512 | 0.0 | 82.87 Neigh | 0.069066 | 0.069066 | 0.069066 | 0.0 | 1.20 Comm | 0.2913 | 0.2913 | 0.2913 | 0.0 | 5.08 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.03 Other | | 0.6198 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312546 -10.835279 -10.835279 -7.6586992 5.2279785 -4.3538878 -23.850188 -10.835279 0 1312600 -10.835589 -10.835589 0.29460062 0.059282116 0.34195885 0.4825609 -10.835589 0 1312700 -10.835596 -10.835596 0.30935734 0.33999982 0.11154075 0.47653146 -10.835596 0 1312800 -10.835597 -10.835597 -0.23339978 -0.14049353 -0.14271393 -0.41699189 -10.835597 0 1312900 -10.835598 -10.835598 0.045802263 0.048672356 0.03757705 0.051157382 -10.835598 0 1313000 -10.835598 -10.835598 -0.034669569 -0.0295443 -0.045523628 -0.028940777 -10.835598 0 1313100 -10.835598 -10.835598 0.00030206009 -0.00040233186 -0.0022919342 0.0036004463 -10.835598 0 1313200 -10.835598 -10.835598 0.0030694583 0.0030325771 0.0042986432 0.0018771545 -10.835598 0 1313263 -10.835598 -10.835598 -1.8236676e-07 6.5567047e-06 -8.0437675e-06 9.3996254e-07 -10.835598 0 Loop time of 4.42301 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8352794082 -10.8355980282 -10.8355980282 Force two-norm initial, final = 0.0666214 1.15354e-07 Force max component initial, final = 0.0626765 2.14766e-08 Final line search alpha, max atom move = 0.5 1.07383e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7414 | 3.7414 | 3.7414 | 0.0 | 84.59 Neigh | 0.091813 | 0.091813 | 0.091813 | 0.0 | 2.08 Comm | 0.24696 | 0.24696 | 0.24696 | 0.0 | 5.58 Output | 0.010275 | 0.010275 | 0.010275 | 0.0 | 0.23 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.49 Other | | 0.3106 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313263 -10.840163 -10.840163 -6.5379728 5.1526767 -4.2593974 -20.507198 -10.840163 0 1313300 -10.840388 -10.840388 -0.20384223 0.96354173 0.1852987 -1.7603671 -10.840388 0 1313400 -10.8404 -10.8404 0.00031702645 0.019320041 0.016719083 -0.035088045 -10.8404 0 1313500 -10.840401 -10.840401 0.0065019646 0.0031402797 -0.0083635926 0.024729207 -10.840401 0 1313600 -10.840401 -10.840401 -0.00031226727 -0.00021541614 0.00045847865 -0.0011798643 -10.840401 0 1313692 -10.840401 -10.840401 -0.00025721927 -0.00076469042 -0.000294937 0.00028796961 -10.840401 0 Loop time of 2.65848 on 1 procs for 429 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 = -10.8401631377 -10.8404005739 -10.8404005739 Force two-norm initial, final = 0.057918 2.37543e-06 Force max component initial, final = 0.0538745 2.00803e-06 Final line search alpha, max atom move = 1 2.00803e-06 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.302 | 2.302 | 2.302 | 0.0 | 86.59 Neigh | 0.052644 | 0.052644 | 0.052644 | 0.0 | 1.98 Comm | 0.09351 | 0.09351 | 0.09351 | 0.0 | 3.52 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2093 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313692 -10.843547 -10.843547 -4.4352246 4.6309275 -3.8003651 -14.136236 -10.843547 0 1313700 -10.843624 -10.843624 0.57927915 0.57350456 0.6130101 0.55132279 -10.843624 0 1313800 -10.84366 -10.84366 0.069055898 0.21471349 0.0040749884 -0.011620782 -10.84366 0 1313900 -10.843661 -10.843661 0.010162702 -0.033646001 -0.002670266 0.066804372 -10.843661 0 1314000 -10.843661 -10.843661 0.057471148 0.057836286 0.029654697 0.084922462 -10.843661 0 1314100 -10.843661 -10.843661 -0.00048087203 -4.2004964e-05 0.00029285628 -0.0016934674 -10.843661 0 1314200 -10.843661 -10.843661 0.00042846246 0.00022176486 4.3008503e-05 0.001020614 -10.843661 0 1314232 -10.843661 -10.843661 1.9774467e-06 3.3100896e-06 2.8643514e-06 -2.4210082e-07 -10.843661 0 Loop time of 3.29658 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8435467443 -10.8436610083 -10.8436610083 Force two-norm initial, final = 0.0411792 1.8663e-08 Force max component initial, final = 0.0371277 8.69078e-09 Final line search alpha, max atom move = 1 8.69078e-09 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8367 | 2.8367 | 2.8367 | 0.0 | 86.05 Neigh | 0.046237 | 0.046237 | 0.046237 | 0.0 | 1.40 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 4.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.03 Other | | 0.2746 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1314232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314232 -10.84465 -10.84465 -1.3442666 3.5712762 -2.9425099 -4.6615662 -10.84465 0 1314300 -10.844667 -10.844667 0.19629018 -0.0080956341 -0.092198855 0.68916503 -10.844667 0 1314400 -10.844667 -10.844667 0.11282316 0.079741995 0.10063497 0.15809252 -10.844667 0 1314500 -10.844667 -10.844667 0.031015228 0.050787672 0.042551309 -0.00029329622 -10.844667 0 1314600 -10.844668 -10.844668 -0.021939352 -0.099827259 0.038175482 -0.0041662795 -10.844668 0 1314700 -10.844668 -10.844668 0.027219506 0.014383345 0.039591175 0.027683997 -10.844668 0 1314800 -10.844668 -10.844668 0.0017154917 0.010398846 -0.006004073 0.00075170195 -10.844668 0 1314900 -10.844668 -10.844668 -0.0087406613 -0.0069798724 -0.0078201272 -0.011421984 -10.844668 0 1315000 -10.844668 -10.844668 -0.0017694846 -0.0019965472 -0.00062156436 -0.0026903424 -10.844668 0 1315100 -10.844668 -10.844668 -0.00019390845 -0.00047866686 -0.00025405459 0.0001509961 -10.844668 0 1315200 -10.844668 -10.844668 -0.00045196733 -0.00010606146 -0.00075391615 -0.00049592436 -10.844668 0 1315289 -10.844668 -10.844668 -3.5667412e-07 1.3328958e-06 -1.0058911e-06 -1.3970271e-06 -10.844668 0 Loop time of 6.36365 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8446501336 -10.8446675902 -10.8446675902 Force two-norm initial, final = 0.0175461 2.19454e-07 Force max component initial, final = 0.0122412 4.70148e-08 Final line search alpha, max atom move = 0.5 2.35074e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.409 | 5.409 | 5.409 | 0.0 | 85.00 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.03 Comm | 0.25329 | 0.25329 | 0.25329 | 0.0 | 3.98 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.018386 | 0.018386 | 0.018386 | 0.0 | 0.29 Other | | 0.6805 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1315289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315289 -10.843027 -10.843027 2.3760102 2.0316546 -1.7793498 6.8757259 -10.843027 0 1315300 -10.843051 -10.843051 -0.22723071 -0.1899711 -0.29941216 -0.19230888 -10.843051 0 1315400 -10.843058 -10.843058 -0.072903981 -0.14276592 0.10643525 -0.18238127 -10.843058 0 1315500 -10.843058 -10.843058 0.11920195 0.020048411 0.079920937 0.25763651 -10.843058 0 1315600 -10.843058 -10.843058 -0.01729494 0.0039120117 -0.031650054 -0.024146777 -10.843058 0 1315700 -10.843058 -10.843058 0.00087713508 -0.00019868826 0.0013177483 0.0015123452 -10.843058 0 1315800 -10.843058 -10.843058 0.00073123889 -0.00011974482 0.0026965047 -0.00038304323 -10.843058 0 1315818 -10.843058 -10.843058 0.00042928705 0.0002835612 0.00075589885 0.00024840111 -10.843058 0 Loop time of 3.20327 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.843026749 -10.8430579524 -10.8430579524 Force two-norm initial, final = 0.0199294 2.29097e-06 Force max component initial, final = 0.0180546 1.98512e-06 Final line search alpha, max atom move = 1 1.98512e-06 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7404 | 2.7404 | 2.7404 | 0.0 | 85.55 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.71 Comm | 0.080021 | 0.080021 | 0.080021 | 0.0 | 2.50 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.359 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315818 -10.838825 -10.838825 5.9532795 0.15753526 -0.56928577 18.271589 -10.838825 0 1315900 -10.838994 -10.838994 -0.66470793 -1.0031994 -0.54044551 -0.45047892 -10.838994 0 1316000 -10.838999 -10.838999 0.10551492 0.028920814 0.46621339 -0.17858945 -10.838999 0 1316100 -10.838999 -10.838999 0.14136381 0.23392852 0.19417642 -0.0040135266 -10.838999 0 1316200 -10.839 -10.839 -0.0024095613 0.046808572 -0.019470087 -0.034567168 -10.839 0 1316300 -10.839 -10.839 0.040404669 0.024046196 0.042936822 0.05423099 -10.839 0 1316400 -10.839 -10.839 -0.011289351 -0.028596197 -0.010838738 0.0055668801 -10.839 0 1316500 -10.839 -10.839 -0.0016153314 -0.010520629 0.019726963 -0.014052329 -10.839 0 1316600 -10.839 -10.839 -0.0010545984 -0.0022250706 0.00055925355 -0.0014979781 -10.839 0 1316700 -10.839 -10.839 0.00042394523 0.00040056835 0.00039845732 0.00047281001 -10.839 0 1316800 -10.839 -10.839 -1.5203689e-06 4.0258389e-05 -5.6374141e-05 1.1554645e-05 -10.839 0 1316875 -10.839 -10.839 2.2933885e-09 -1.4860622e-08 2.2788123e-08 -1.0473357e-09 -10.839 0 Loop time of 6.39441 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8388252554 -10.8389999151 -10.8389999151 Force two-norm initial, final = 0.0492408 2.52064e-09 Force max component initial, final = 0.0479824 5.57574e-10 Final line search alpha, max atom move = 0.5 2.78787e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4972 | 5.4972 | 5.4972 | 0.0 | 85.97 Neigh | 0.0053999 | 0.0053999 | 0.0053999 | 0.0 | 0.08 Comm | 0.17246 | 0.17246 | 0.17246 | 0.0 | 2.70 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 0.03 Other | | 0.7169 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316875 -10.832733 -10.832733 8.6826902 -1.7690093 0.38986166 27.427218 -10.832733 0 1316900 -10.833069 -10.833069 0.14838171 -0.21592793 0.31125948 0.34981357 -10.833069 0 1317000 -10.833102 -10.833102 0.28611384 0.5726973 -0.33591189 0.6215561 -10.833102 0 1317100 -10.833104 -10.833104 0.30011209 0.30330318 -0.10372053 0.70075362 -10.833104 0 1317200 -10.833105 -10.833105 0.08772281 0.23982427 0.0096604519 0.013683712 -10.833105 0 1317300 -10.833107 -10.833107 0.037309216 0.030592084 0.050958849 0.030376716 -10.833107 0 1317400 -10.833107 -10.833107 0.00643389 0.0059861263 0.0068314901 0.0064840536 -10.833107 0 1317500 -10.833107 -10.833107 0.0043695793 0.0068077835 0.0015507535 0.0047502007 -10.833107 0 1317600 -10.833107 -10.833107 -0.00046424009 -0.00029290138 -0.00061270136 -0.00048711754 -10.833107 0 1317603 -10.833107 -10.833107 -0.00014594869 -0.0001563791 -0.00015295328 -0.00012851371 -10.833107 0 Loop time of 4.41716 on 1 procs for 728 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 = -10.8327330734 -10.8331067435 -10.8331067435 Force two-norm initial, final = 0.0739812 1.05588e-06 Force max component initial, final = 0.0720411 4.10936e-07 Final line search alpha, max atom move = 1 4.10936e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7714 | 3.7714 | 3.7714 | 0.0 | 85.38 Neigh | 0.025782 | 0.025782 | 0.025782 | 0.0 | 0.58 Comm | 0.099638 | 0.099638 | 0.099638 | 0.0 | 2.26 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.03 Other | | 0.5186 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317603 -10.825651 -10.825651 10.447972 -3.1468013 1.11768 33.373038 -10.825651 0 1317700 -10.826184 -10.826184 0.15072031 0.5420269 0.2098802 -0.29974617 -10.826184 0 1317800 -10.826186 -10.826186 0.038728459 -0.085338243 0.058677273 0.14284635 -10.826186 0 1317900 -10.826186 -10.826186 0.013819119 0.018544601 0.025249132 -0.0023363747 -10.826186 0 1318000 -10.826186 -10.826186 -0.001504294 -0.0013256351 -0.0011559978 -0.0020312491 -10.826186 0 1318100 -10.826186 -10.826186 0.00059401389 0.00058010544 0.00046132143 0.0007406148 -10.826186 0 1318200 -10.826186 -10.826186 -1.5165582e-05 4.4323786e-08 5.7134863e-06 -5.1254556e-05 -10.826186 0 1318300 -10.826186 -10.826186 1.1599711e-07 -1.5790634e-07 -5.7869308e-08 5.6376697e-07 -10.826186 0 1318400 -10.826186 -10.826186 4.5976761e-08 2.7409784e-07 3.6804061e-07 -5.0420817e-07 -10.826186 0 1318453 -10.826186 -10.826186 2.4447187e-07 1.6255488e-07 4.5751462e-07 1.1334612e-07 -10.826186 0 Loop time of 5.20483 on 1 procs for 850 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8256514798 -10.8261858865 -10.8261858865 Force two-norm initial, final = 0.0902199 1.31402e-09 Force max component initial, final = 0.0876866 1.20251e-09 Final line search alpha, max atom move = 1 1.20251e-09 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3852 | 4.3852 | 4.3852 | 0.0 | 84.25 Neigh | 0.094584 | 0.094584 | 0.094584 | 0.0 | 1.82 Comm | 0.20678 | 0.20678 | 0.20678 | 0.0 | 3.97 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.03 Other | | 0.5163 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318453 -10.818394 -10.818394 11.253812 -3.7755736 1.5991062 35.937905 -10.818394 0 1318500 -10.818976 -10.818976 -0.09821724 -0.23048456 -0.2375847 0.17341755 -10.818976 0 1318600 -10.818999 -10.818999 0.013906503 0.19549378 -0.10147946 -0.052294814 -10.818999 0 1318700 -10.818999 -10.818999 -0.0091737459 -0.013478099 -0.0065657998 -0.0074773389 -10.818999 0 1318800 -10.818999 -10.818999 -0.00039521741 -0.00025411734 -0.00062232904 -0.00030920585 -10.818999 0 1318900 -10.818999 -10.818999 8.1167239e-05 0.00028213899 0.00038189812 -0.00042053539 -10.818999 0 1319000 -10.818999 -10.818999 -1.1660731e-05 -2.6320971e-05 -2.4256804e-05 1.5595581e-05 -10.818999 0 1319100 -10.818999 -10.818999 1.4098427e-06 2.501437e-06 2.0260956e-06 -2.9800447e-07 -10.818999 0 1319200 -10.818999 -10.818999 -3.453202e-07 -3.3893034e-07 -1.5091683e-07 -5.4611342e-07 -10.818999 0 1319300 -10.818999 -10.818999 1.6488646e-06 2.5422683e-06 1.1942058e-06 1.2101199e-06 -10.818999 0 1319330 -10.818999 -10.818999 5.0282834e-07 5.8014958e-07 2.9170481e-07 6.3663062e-07 -10.818999 0 Loop time of 5.35695 on 1 procs for 877 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 = -10.8183940907 -10.8189986595 -10.8189986595 Force two-norm initial, final = 0.0972516 2.46217e-09 Force max component initial, final = 0.0944633 1.67327e-09 Final line search alpha, max atom move = 1 1.67327e-09 Iterations, force evaluations = 877 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6242 | 4.6242 | 4.6242 | 0.0 | 86.32 Neigh | 0.08976 | 0.08976 | 0.08976 | 0.0 | 1.68 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 3.96 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.41 Other | | 0.4086 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1319330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319330 -10.811536 -10.811536 11.098486 -3.952558 1.8182411 35.429775 -10.811536 0 1319400 -10.812109 -10.812109 -0.020581464 -0.072521467 0.021155533 -0.010378458 -10.812109 0 1319500 -10.812117 -10.812117 -0.13569659 0.070979905 -0.57689347 0.098823809 -10.812117 0 1319600 -10.812117 -10.812117 -0.061616014 -0.037793167 -0.063757722 -0.083297152 -10.812117 0 1319700 -10.812117 -10.812117 -0.048903636 -0.069737416 -0.06555425 -0.011419242 -10.812117 0 1319800 -10.812117 -10.812117 -0.034817125 -0.022228612 -0.032696397 -0.049526366 -10.812117 0 1319900 -10.812117 -10.812117 0.0035026028 0.0082683363 0.0049699123 -0.0027304403 -10.812117 0 1320000 -10.812117 -10.812117 -0.00086942184 -0.0028096893 -0.0029206606 0.0031220844 -10.812117 0 1320100 -10.812117 -10.812117 -0.0015137621 -0.00014076097 6.6222199e-06 -0.0044071475 -10.812117 0 1320200 -10.812117 -10.812117 0.0001644282 0.00048380548 0.00055342824 -0.00054394911 -10.812117 0 1320222 -10.812117 -10.812117 -1.447353e-05 -3.7975124e-05 4.7456569e-05 -5.2902036e-05 -10.812117 0 Loop time of 5.4666 on 1 procs for 892 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 = -10.8115362762 -10.8121174587 -10.8121174587 Force two-norm initial, final = 0.0959488 2.13365e-07 Force max component initial, final = 0.0931693 1.39109e-07 Final line search alpha, max atom move = 1 1.39109e-07 Iterations, force evaluations = 892 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6255 | 4.6255 | 4.6255 | 0.0 | 84.61 Neigh | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.96 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 2.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.03 Other | | 0.6314 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 29 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 : 1320222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320222 -10.80542 -10.80542 10.209296 -4.0266937 1.8523647 32.802218 -10.80542 0 1320300 -10.805909 -10.805909 -1.3044373 -0.89019059 -1.8234563 -1.1996651 -10.805909 0 1320400 -10.805916 -10.805916 0.0187811 0.030825671 0.026275506 -0.00075787855 -10.805916 0 1320500 -10.805916 -10.805916 0.032941794 0.045462175 0.048940353 0.0044228545 -10.805916 0 1320600 -10.805916 -10.805916 -0.0002030537 0.00043791998 0.00025368951 -0.0013007706 -10.805916 0 1320700 -10.805916 -10.805916 1.080388e-05 1.9800029e-05 -3.1488813e-05 4.4100423e-05 -10.805916 0 1320800 -10.805916 -10.805916 2.0582903e-07 1.4940032e-09 3.2358345e-07 2.9240965e-07 -10.805916 0 1320900 -10.805916 -10.805916 5.7394007e-09 4.8137629e-09 6.372242e-09 6.0321974e-09 -10.805916 0 1320912 -10.805916 -10.805916 -7.1936483e-11 2.3770066e-10 -1.6712052e-10 -2.8638959e-10 -10.805916 0 Loop time of 4.21782 on 1 procs for 690 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 = -10.8054198039 -10.8059162898 -10.8059162898 Force two-norm initial, final = 0.0889467 1.4997e-12 Force max component initial, final = 0.0862994 7.5344e-13 Final line search alpha, max atom move = 1 7.5344e-13 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5095 | 3.5095 | 3.5095 | 0.0 | 83.21 Neigh | 0.051767 | 0.051767 | 0.051767 | 0.0 | 1.23 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 3.41 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.03 Other | | 0.5112 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1320912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320912 -10.800229 -10.800229 8.9716898 -3.7103297 1.7521166 28.873282 -10.800229 0 1321000 -10.800612 -10.800612 0.077615682 -0.54980416 0.98827959 -0.20562838 -10.800612 0 1321100 -10.800614 -10.800614 0.0062139278 0.095501783 -0.051042231 -0.025817769 -10.800614 0 1321200 -10.800614 -10.800614 0.0096594767 -0.028017684 0.055617351 0.0013787622 -10.800614 0 1321300 -10.800614 -10.800614 -0.0055379603 -0.012788875 -0.007320137 0.0034951308 -10.800614 0 1321400 -10.800614 -10.800614 -0.001583087 0.011539897 -0.014271719 -0.0020174395 -10.800614 0 1321500 -10.800614 -10.800614 -0.0031962114 -0.0048926701 0.0073039023 -0.011999866 -10.800614 0 1321600 -10.800614 -10.800614 -0.00042971067 -0.0039236496 0.0011322901 0.0015022274 -10.800614 0 1321700 -10.800614 -10.800614 0.0001716122 0.00019692321 7.15373e-05 0.00024637608 -10.800614 0 1321800 -10.800614 -10.800614 -5.9703604e-05 -5.3634765e-05 -6.4839473e-05 -6.0636576e-05 -10.800614 0 1321900 -10.800614 -10.800614 1.4156754e-07 1.0289137e-07 2.4008715e-07 8.1724115e-08 -10.800614 0 1322000 -10.800614 -10.800614 1.1596354e-07 9.470724e-08 4.1905126e-08 2.1127825e-07 -10.800614 0 1322056 -10.800614 -10.800614 7.5017921e-09 -5.6986394e-08 6.0546169e-09 7.3437154e-08 -10.800614 0 Loop time of 7.00237 on 1 procs for 1144 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 = -10.8002285526 -10.8006140794 -10.8006140794 Force two-norm initial, final = 0.078349 2.5145e-10 Force max component initial, final = 0.0759965 1.93289e-10 Final line search alpha, max atom move = 1 1.93289e-10 Iterations, force evaluations = 1144 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7162 | 5.7162 | 5.7162 | 0.0 | 81.63 Neigh | 0.096928 | 0.096928 | 0.096928 | 0.0 | 1.38 Comm | 0.27865 | 0.27865 | 0.27865 | 0.0 | 3.98 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.03 Other | | 0.908 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322056 -10.796021 -10.796021 7.252986 -3.4115435 1.4068389 23.763663 -10.796021 0 1322100 -10.796273 -10.796273 -0.07339345 0.26992656 -0.40273907 -0.087367836 -10.796273 0 1322200 -10.796286 -10.796286 0.032584863 0.038519475 0.17914956 -0.11991444 -10.796286 0 1322300 -10.796287 -10.796287 0.016767683 0.16131357 0.30624401 -0.41725454 -10.796287 0 1322400 -10.796287 -10.796287 -0.00034991985 0.05838049 -0.074919083 0.015488834 -10.796287 0 1322500 -10.796287 -10.796287 -0.02260374 -0.021593864 -0.049645314 0.0034279585 -10.796287 0 1322600 -10.796287 -10.796287 0.0016819812 0.0072671538 0.0088086596 -0.01102987 -10.796287 0 1322700 -10.796287 -10.796287 6.2713064e-05 -0.00015212034 4.3384363e-05 0.00029687517 -10.796287 0 1322760 -10.796287 -10.796287 -4.9880392e-06 7.4565226e-07 1.6110499e-06 -1.732082e-05 -10.796287 0 Loop time of 4.30125 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7960210504 -10.7962873284 -10.7962873284 Force two-norm initial, final = 0.0646234 1.41233e-07 Force max component initial, final = 0.0625731 4.56077e-08 Final line search alpha, max atom move = 0.5 2.28039e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6873 | 3.6873 | 3.6873 | 0.0 | 85.73 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 0.68 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 3.73 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.48 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.4024 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322760 -10.792749 -10.792749 5.3085555 -3.1485364 0.92240718 18.151796 -10.792749 0 1322800 -10.792904 -10.792904 0.45941405 0.57344882 0.98890783 -0.18411449 -10.792904 0 1322900 -10.79291 -10.79291 0.098138694 0.15715451 0.29711179 -0.15985021 -10.79291 0 1323000 -10.79291 -10.79291 0.017170397 0.029830748 0.021740009 -5.9566875e-05 -10.79291 0 1323100 -10.79291 -10.79291 0.078930109 0.087456597 0.094354564 0.054979164 -10.79291 0 1323200 -10.79291 -10.79291 0.001950981 0.0085967275 0.0020789232 -0.0048227077 -10.79291 0 1323300 -10.79291 -10.79291 8.3403486e-05 7.0509784e-05 -0.00020664951 0.00038635019 -10.79291 0 1323400 -10.79291 -10.79291 0.00035650193 -0.00085260713 0.0012468776 0.00067523535 -10.79291 0 1323466 -10.79291 -10.79291 -1.8255148e-07 -2.0367005e-06 2.7195048e-06 -1.2304587e-06 -10.79291 0 Loop time of 4.23716 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7927489613 -10.7929099955 -10.7929099955 Force two-norm initial, final = 0.0495997 1.944e-07 Force max component initial, final = 0.0478125 4.17638e-08 Final line search alpha, max atom move = 0.5 2.08819e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6 | 3.6 | 3.6 | 0.0 | 84.96 Neigh | 0.045116 | 0.045116 | 0.045116 | 0.0 | 1.06 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 2.90 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.51 Other | | 0.4471 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1323466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323466 -10.790366 -10.790366 3.7017051 -2.3139256 0.60399911 12.815042 -10.790366 0 1323500 -10.790442 -10.790442 0.32152047 0.70417534 0.12023754 0.14014854 -10.790442 0 1323600 -10.790449 -10.790449 0.076959606 0.37170328 0.065146014 -0.20597048 -10.790449 0 1323700 -10.79045 -10.79045 0.10649683 -0.0825652 0.390708 0.011347682 -10.79045 0 1323800 -10.79045 -10.79045 0.038909322 -0.10329669 -0.012956431 0.23298109 -10.79045 0 1323900 -10.79045 -10.79045 0.003484185 0.0048949751 0.0026961394 0.0028614406 -10.79045 0 1324000 -10.79045 -10.79045 -0.0013607516 -0.0058289743 0.0028835386 -0.0011368192 -10.79045 0 1324100 -10.79045 -10.79045 5.951649e-05 -0.00013140705 -0.0012934901 0.0016034466 -10.79045 0 1324200 -10.79045 -10.79045 0.00040781128 0.00041999108 0.00018229952 0.00062114325 -10.79045 0 1324247 -10.79045 -10.79045 -0.00022182547 -0.00014780549 -0.00026741984 -0.00025025109 -10.79045 0 Loop time of 4.69925 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.790366391 -10.7904503845 -10.7904503845 Force two-norm initial, final = 0.0350895 1.0558e-06 Force max component initial, final = 0.0337641 7.04692e-07 Final line search alpha, max atom move = 1 7.04692e-07 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1613 | 4.1613 | 4.1613 | 0.0 | 88.55 Neigh | 0.004338 | 0.004338 | 0.004338 | 0.0 | 0.09 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 3.37 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.03 Other | | 0.3736 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324247 -10.788873 -10.788873 2.1399652 -1.50289 0.29462603 7.6281595 -10.788873 0 1324300 -10.788903 -10.788903 -0.19628955 -0.11983631 -0.22935106 -0.23968128 -10.788903 0 1324400 -10.788904 -10.788904 -0.091254214 0.060995142 -0.2010675 -0.13369028 -10.788904 0 1324500 -10.788905 -10.788905 -0.16607671 -0.14600477 -0.10077529 -0.25145006 -10.788905 0 1324600 -10.788905 -10.788905 -0.018107968 0.52968805 -0.2962925 -0.28771945 -10.788905 0 1324700 -10.788905 -10.788905 -0.010956502 -0.012697011 -0.0062884561 -0.01388404 -10.788905 0 1324800 -10.788905 -10.788905 -0.0030844299 -0.0023228263 -0.0019608177 -0.0049696455 -10.788905 0 1324900 -10.788905 -10.788905 -0.0037725423 -0.0008763365 -0.0058612315 -0.0045800589 -10.788905 0 1324932 -10.788905 -10.788905 -0.00033868828 -0.00053420596 -9.7185988e-05 -0.0003846729 -10.788905 0 Loop time of 4.12058 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7888727261 -10.788904966 -10.788904966 Force two-norm initial, final = 0.0209839 1.83764e-06 Force max component initial, final = 0.0201018 1.40793e-06 Final line search alpha, max atom move = 1 1.40793e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5579 | 3.5579 | 3.5579 | 0.0 | 86.34 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.55 Comm | 0.085669 | 0.085669 | 0.085669 | 0.0 | 2.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.03 Other | | 0.4529 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1324932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324932 -10.788281 -10.788281 0.68208914 -0.67340033 0.062192166 2.6574756 -10.788281 0 1325000 -10.788287 -10.788287 0.20947966 0.088261488 0.26511469 0.2750628 -10.788287 0 1325100 -10.788287 -10.788287 -0.00095243606 0.0010347817 0.001705738 -0.0055978279 -10.788287 0 1325200 -10.788287 -10.788287 -8.0024169e-05 -0.00079875198 -0.00011000137 0.00066868085 -10.788287 0 1325300 -10.788287 -10.788287 -3.0565888e-05 -0.0002598377 0.00012228823 4.5851808e-05 -10.788287 0 1325400 -10.788287 -10.788287 0.00022679785 0.00046767588 7.1342016e-05 0.00014137564 -10.788287 0 1325499 -10.788287 -10.788287 -1.399753e-05 -2.867767e-05 2.8921597e-06 -1.6207079e-05 -10.788287 0 Loop time of 3.39204 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7882813475 -10.7882868356 -10.7882868356 Force two-norm initial, final = 0.00747056 9.11282e-08 Force max component initial, final = 0.0070038 7.55838e-08 Final line search alpha, max atom move = 1 7.55838e-08 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9904 | 2.9904 | 2.9904 | 0.0 | 88.16 Neigh | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.03 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 3.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.2977 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325499 -10.788606 -10.788606 -0.74446348 -0.020753681 -0.099293304 -2.1133435 -10.788606 0 1325500 -10.788606 -10.788606 0.30091456 0.46396303 0.43657725 0.0022033911 -10.788606 0 1325600 -10.788608 -10.788608 -0.024776252 -0.018477551 -0.030345891 -0.025505314 -10.788608 0 1325700 -10.788608 -10.788608 -0.0095798148 0.0098077769 -0.014421836 -0.024125385 -10.788608 0 1325800 -10.788608 -10.788608 -0.01826338 -0.024901707 -0.0053271146 -0.024561318 -10.788608 0 1325900 -10.788608 -10.788608 -0.0017082387 -0.0020539556 -0.0057403818 0.0026696212 -10.788608 0 1326000 -10.788608 -10.788608 0.00046670242 0.001181168 0.00048133535 -0.00026239606 -10.788608 0 1326039 -10.788608 -10.788608 -0.00011259708 7.6548693e-05 -0.00011317474 -0.00030116518 -10.788608 0 Loop time of 3.22782 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7886057428 -10.7886082776 -10.7886082776 Force two-norm initial, final = 0.00569092 1.05342e-06 Force max component initial, final = 0.00556995 7.93753e-07 Final line search alpha, max atom move = 1 7.93753e-07 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7783 | 2.7783 | 2.7783 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 1.85 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.3884 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326039 -10.789836 -10.789836 -2.0494834 0.75844733 -0.26264254 -6.644255 -10.789836 0 1326100 -10.789857 -10.789857 0.13712739 0.081430686 0.16500978 0.1649417 -10.789857 0 1326200 -10.789857 -10.789857 0.12605765 0.081338162 0.14023389 0.15660089 -10.789857 0 1326300 -10.789857 -10.789857 0.018172696 0.05613465 -0.017313671 0.015697109 -10.789857 0 1326400 -10.789858 -10.789858 0.00021613478 0.0012084545 0.0012951236 -0.0018551738 -10.789858 0 1326500 -10.789858 -10.789858 0.00019464733 0.00020024638 0.00011351592 0.00027017968 -10.789858 0 1326600 -10.789858 -10.789858 -3.5100788e-05 5.3772857e-05 -3.2757111e-05 -0.00012631811 -10.789858 0 1326640 -10.789858 -10.789858 -0.00016400163 -0.00011657452 -0.00021750016 -0.0001579302 -10.789858 0 Loop time of 3.58658 on 1 procs for 601 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 = -10.789835595 -10.789857516 -10.789857516 Force two-norm initial, final = 0.0179761 7.77038e-07 Force max component initial, final = 0.0175111 5.73173e-07 Final line search alpha, max atom move = 1 5.73173e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1886 | 3.1886 | 3.1886 | 0.0 | 88.90 Neigh | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.60 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 3.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.03 Other | | 0.2358 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326640 -10.791949 -10.791949 -3.32455 1.555595 -0.4906366 -11.038608 -10.791949 0 1326700 -10.79201 -10.79201 0.28720502 0.36837961 0.30639548 0.18683996 -10.79201 0 1326800 -10.792011 -10.792011 -0.0076862423 -0.07769703 -0.033708163 0.088346466 -10.792011 0 1326900 -10.792011 -10.792011 -0.033026823 0.0041861075 -0.0017165933 -0.10154998 -10.792011 0 1327000 -10.792011 -10.792011 -0.00017009839 0.088974255 0.054055657 -0.14354021 -10.792011 0 1327100 -10.792011 -10.792011 -0.0011352693 -0.0067605896 -0.0011709171 0.0045256988 -10.792011 0 1327167 -10.792011 -10.792011 0.00054354076 0.0010630027 0.00076130245 -0.00019368284 -10.792011 0 Loop time of 3.15936 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7919486283 -10.7920111774 -10.7920111774 Force two-norm initial, final = 0.0299909 3.70744e-06 Force max component initial, final = 0.0290895 2.80075e-06 Final line search alpha, max atom move = 1 2.80075e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7477 | 2.7477 | 2.7477 | 0.0 | 86.97 Neigh | 0.045151 | 0.045151 | 0.045151 | 0.0 | 1.43 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 3.18 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.017343 | 0.017343 | 0.017343 | 0.0 | 0.55 Other | | 0.2487 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1327167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327167 -10.794937 -10.794937 -4.5854109 2.4279345 -0.76156282 -15.422604 -10.794937 0 1327200 -10.795053 -10.795053 -0.52901029 -1.2792946 -1.0138423 0.706106 -10.795053 0 1327300 -10.795059 -10.795059 0.43821409 0.057864789 0.61983812 0.63693937 -10.795059 0 1327400 -10.795061 -10.795061 0.018626967 0.23314971 -0.023936245 -0.15333257 -10.795061 0 1327500 -10.795061 -10.795061 -0.080958714 -0.10740561 -0.079335152 -0.056135377 -10.795061 0 1327600 -10.795061 -10.795061 -0.010887659 0.019843326 0.019197299 -0.071703603 -10.795061 0 1327700 -10.795061 -10.795061 -0.058663706 -0.083541689 -0.082550727 -0.0098987033 -10.795061 0 1327800 -10.795061 -10.795061 0.016591727 0.0061427226 0.0070708553 0.036561602 -10.795061 0 1327900 -10.795061 -10.795061 0.00015162177 0.00057941034 -0.001216948 0.001092403 -10.795061 0 1328000 -10.795061 -10.795061 -0.00017619423 -0.00050488179 4.334265e-05 -6.7043561e-05 -10.795061 0 1328100 -10.795061 -10.795061 -0.00020027957 -0.00024894624 -6.9731852e-05 -0.00028216063 -10.795061 0 1328200 -10.795061 -10.795061 -6.8401835e-06 2.7425895e-06 -3.4039711e-06 -1.9859169e-05 -10.795061 0 1328229 -10.795061 -10.795061 6.6255371e-10 -8.9121418e-07 -2.6636332e-07 1.1595652e-06 -10.795061 0 Loop time of 6.3327 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7949368114 -10.795061283 -10.795061283 Force two-norm initial, final = 0.0420108 4.59989e-09 Force max component initial, final = 0.0406356 3.05525e-09 Final line search alpha, max atom move = 0.5 1.52763e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3395 | 5.3395 | 5.3395 | 0.0 | 84.32 Neigh | 0.047184 | 0.047184 | 0.047184 | 0.0 | 0.75 Comm | 0.23371 | 0.23371 | 0.23371 | 0.0 | 3.69 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.03 Other | | 0.7099 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1328229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328229 -10.798822 -10.798822 -5.972212 3.0389426 -1.1448191 -19.81076 -10.798822 0 1328300 -10.799018 -10.799018 0.65404647 0.84894419 -0.15332375 1.266519 -10.799018 0 1328400 -10.799025 -10.799025 0.23433594 -0.069015318 0.76038843 0.011634695 -10.799025 0 1328500 -10.799027 -10.799027 0.20317343 0.51471005 0.03694814 0.05786209 -10.799027 0 1328600 -10.799029 -10.799029 0.17865567 0.09192545 0.20192322 0.24211834 -10.799029 0 1328700 -10.79903 -10.79903 0.10660848 0.048510166 0.10058067 0.17073461 -10.79903 0 1328800 -10.79903 -10.79903 -9.9403611e-05 -0.010472014 0.030828638 -0.020654835 -10.79903 0 1328900 -10.79903 -10.79903 0.0069648206 0.0066906864 0.016140711 -0.0019369352 -10.79903 0 1329000 -10.79903 -10.79903 -0.0084320387 -0.0064095744 -0.0060689077 -0.012817634 -10.79903 0 1329063 -10.79903 -10.79903 -0.00049488439 -0.0010633116 -0.0010581297 0.00063678815 -10.79903 0 Loop time of 5.01787 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 = -10.7988217569 -10.7990298825 -10.7990298825 Force two-norm initial, final = 0.0539468 4.98976e-06 Force max component initial, final = 0.0521853 2.79996e-06 Final line search alpha, max atom move = 1 2.79996e-06 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3038 | 4.3038 | 4.3038 | 0.0 | 85.77 Neigh | 0.090016 | 0.090016 | 0.090016 | 0.0 | 1.79 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 3.28 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.03 Other | | 0.4573 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1329063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329063 -10.803639 -10.803639 -7.4262495 3.247668 -1.5357258 -23.990691 -10.803639 0 1329100 -10.803916 -10.803916 -0.72702106 -0.35118283 -0.33858763 -1.4912927 -10.803916 0 1329200 -10.803943 -10.803943 -0.82894008 -1.303993 -1.5713404 0.38851321 -10.803943 0 1329300 -10.803948 -10.803948 -0.0074207805 0.18392799 0.058798053 -0.26498839 -10.803948 0 1329400 -10.803948 -10.803948 -0.07299237 -0.15327213 -0.10493093 0.039225952 -10.803948 0 1329500 -10.803949 -10.803949 0.033450187 0.077134452 -0.0019541007 0.02517021 -10.803949 0 1329600 -10.803949 -10.803949 -0.016309507 -0.064431584 0.010475962 0.0050271018 -10.803949 0 1329700 -10.803949 -10.803949 0.0030193029 0.015029262 0.0026491768 -0.0086205302 -10.803949 0 1329800 -10.803949 -10.803949 -0.00010089505 0.00035498629 -0.00070722328 4.9551842e-05 -10.803949 0 1329870 -10.803949 -10.803949 6.3558834e-05 0.0001556519 5.9488806e-07 3.4429712e-05 -10.803949 0 Loop time of 4.87828 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8036390229 -10.8039486845 -10.8039486845 Force two-norm initial, final = 0.0651863 7.62789e-07 Force max component initial, final = 0.0631767 4.09709e-07 Final line search alpha, max atom move = 1 4.09709e-07 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.148 | 4.148 | 4.148 | 0.0 | 85.03 Neigh | 0.073963 | 0.073963 | 0.073963 | 0.0 | 1.52 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 3.45 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.03 Other | | 0.4861 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1329870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329870 -10.809374 -10.809374 -8.576633 3.451187 -1.652185 -27.528901 -10.809374 0 1329900 -10.809738 -10.809738 1.697538 1.5421089 1.1606264 2.3898785 -10.809738 0 1330000 -10.809777 -10.809777 0.12096954 0.75415237 0.11425251 -0.50549625 -10.809777 0 1330100 -10.809783 -10.809783 0.050529052 0.1801327 0.16070141 -0.18924695 -10.809783 0 1330200 -10.809786 -10.809786 -0.045003087 0.13073909 -0.17009098 -0.095657375 -10.809786 0 1330300 -10.809787 -10.809787 0.06516516 0.048630041 0.040877582 0.10598786 -10.809787 0 1330400 -10.809787 -10.809787 -1.3130003e-05 -0.0022670828 -0.0012399036 0.0034675964 -10.809787 0 1330500 -10.809787 -10.809787 -6.9435013e-06 -2.8928201e-05 -4.7295979e-05 5.5393676e-05 -10.809787 0 1330576 -10.809787 -10.809787 -1.8222219e-09 7.5051687e-08 -7.1116038e-08 -9.4023149e-09 -10.809787 0 Loop time of 4.24266 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8093743835 -10.8097874692 -10.8097874692 Force two-norm initial, final = 0.074691 8.89379e-09 Force max component initial, final = 0.072467 1.65279e-09 Final line search alpha, max atom move = 0.5 8.26393e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7749 | 3.7749 | 3.7749 | 0.0 | 88.98 Neigh | 0.051205 | 0.051205 | 0.051205 | 0.0 | 1.21 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 3.01 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.2873 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1330576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330576 -10.815889 -10.815889 -9.3987267 3.3732401 -1.5872073 -29.982213 -10.815889 0 1330600 -10.816302 -10.816302 -0.96830848 -0.94629977 0.83735978 -2.7959854 -10.816302 0 1330700 -10.816365 -10.816365 -0.33273445 -1.4576821 0.69503409 -0.23555528 -10.816365 0 1330800 -10.816384 -10.816384 0.53008775 0.16276138 0.43142089 0.99608097 -10.816384 0 1330900 -10.816386 -10.816386 -0.11212914 -0.22659272 -0.2937938 0.18399911 -10.816386 0 1331000 -10.816387 -10.816387 -0.026179551 0.033741569 -0.026997385 -0.085282839 -10.816387 0 1331100 -10.816387 -10.816387 0.032474199 0.045815403 0.13624989 -0.084642695 -10.816387 0 1331200 -10.816387 -10.816387 0.031317413 0.040053678 0.039728219 0.014170342 -10.816387 0 1331300 -10.816387 -10.816387 -0.066993293 -0.073832356 -0.056500677 -0.070646846 -10.816387 0 1331400 -10.816387 -10.816387 0.012552151 -0.0012918118 0.024456874 0.014491392 -10.816387 0 1331500 -10.816387 -10.816387 -0.0027799241 0.00031258369 0.0038300964 -0.012482452 -10.816387 0 1331600 -10.816387 -10.816387 -0.00083704912 0.0081092172 -0.011396646 0.00077628164 -10.816387 0 1331700 -10.816387 -10.816387 2.0966882e-05 -1.7224337e-05 -4.3246072e-05 0.00012337106 -10.816387 0 1331800 -10.816387 -10.816387 4.4869548e-05 0.0001473701 0.0001189674 -0.00013172886 -10.816387 0 1331810 -10.816387 -10.816387 5.725503e-05 5.7391519e-05 5.6237258e-05 5.8136312e-05 -10.816387 0 Loop time of 7.43823 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 = -10.8158885775 -10.8163869333 -10.8163869333 Force two-norm initial, final = 0.0812212 2.74342e-07 Force max component initial, final = 0.0788916 1.5298e-07 Final line search alpha, max atom move = 1 1.5298e-07 Iterations, force evaluations = 1234 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1399 | 6.1399 | 6.1399 | 0.0 | 82.54 Neigh | 0.16015 | 0.16015 | 0.16015 | 0.0 | 2.15 Comm | 0.28147 | 0.28147 | 0.28147 | 0.0 | 3.78 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.01 Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.03 Other | | 0.8539 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1331810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331810 -10.822889 -10.822889 -9.6376331 3.3436314 -1.3569198 -30.899611 -10.822889 0 1331900 -10.823415 -10.823415 -0.11135769 -0.50071905 0.38014393 -0.21349794 -10.823415 0 1332000 -10.823427 -10.823427 0.24197886 0.071127304 0.36996418 0.28484511 -10.823427 0 1332100 -10.823428 -10.823428 0.031301661 0.098842652 -0.0057193885 0.00078171862 -10.823428 0 1332200 -10.823428 -10.823428 0.0027251344 -0.0054114706 0.004049727 0.0095371467 -10.823428 0 1332300 -10.823428 -10.823428 0.0060226286 -0.00035967114 0.012179041 0.006248516 -10.823428 0 1332400 -10.823428 -10.823428 0.00029535211 0.0011187527 -0.00029241938 5.9722991e-05 -10.823428 0 1332495 -10.823428 -10.823428 -1.7859921e-05 -4.3305024e-05 2.76452e-06 -1.3039258e-05 -10.823428 0 Loop time of 4.21746 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 = -10.8228885123 -10.8234279437 -10.8234279437 Force two-norm initial, final = 0.0836681 1.19741e-07 Force max component initial, final = 0.0812691 1.1383e-07 Final line search alpha, max atom move = 1 1.1383e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5881 | 3.5881 | 3.5881 | 0.0 | 85.08 Neigh | 0.14033 | 0.14033 | 0.14033 | 0.0 | 3.33 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 2.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.03 Other | | 0.3716 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1332495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332495 -10.829903 -10.829903 -9.2582218 3.0443523 -0.9700341 -29.848984 -10.829903 0 1332500 -10.830242 -10.830242 7.8297089 9.3789202 15.221099 -1.1108922 -10.830242 0 1332600 -10.830413 -10.830413 0.41848117 0.50393088 0.62913231 0.12238033 -10.830413 0 1332700 -10.830415 -10.830415 0.094193434 0.18371934 0.16181081 -0.062949852 -10.830415 0 1332800 -10.830415 -10.830415 0.02084344 0.038287154 0.03141291 -0.0071697437 -10.830415 0 1332900 -10.830415 -10.830415 -0.00037709915 -0.00036231383 -0.0019031411 0.0011341575 -10.830415 0 1333000 -10.830415 -10.830415 0.001238605 0.00036627229 -0.00076425214 0.0041137948 -10.830415 0 1333035 -10.830415 -10.830415 0.00055694414 0.00078588332 0.0007290383 0.0001559108 -10.830415 0 Loop time of 3.33766 on 1 procs for 540 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 = -10.8299033139 -10.8304152809 -10.8304152809 Force two-norm initial, final = 0.080776 2.85125e-06 Force max component initial, final = 0.0784711 2.06487e-06 Final line search alpha, max atom move = 1 2.06487e-06 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6892 | 2.6892 | 2.6892 | 0.0 | 80.57 Neigh | 0.13987 | 0.13987 | 0.13987 | 0.0 | 4.19 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 3.68 Output | 0.01653 | 0.01653 | 0.01653 | 0.0 | 0.50 Modify | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.64 Other | | 0.348 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 41 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 : 1333035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333035 -10.836263 -10.836263 -8.2056791 2.1339236 -0.45008977 -26.300871 -10.836263 0 1333100 -10.836636 -10.836636 0.18735002 1.5574356 -0.25850772 -0.7368778 -10.836636 0 1333200 -10.836655 -10.836655 -0.25725341 -0.77959538 0.61560366 -0.6077685 -10.836655 0 1333300 -10.836661 -10.836661 0.25993948 0.54687398 0.038050537 0.19489392 -10.836661 0 1333400 -10.836665 -10.836665 0.084399959 0.059248094 0.10337044 0.09058134 -10.836665 0 1333500 -10.836665 -10.836665 0.0017204508 0.019766921 0.018218383 -0.032823952 -10.836665 0 1333600 -10.836665 -10.836665 -0.0052882347 -0.027931544 -0.013523356 0.025590196 -10.836665 0 1333700 -10.836665 -10.836665 3.197713e-05 -1.3470028e-05 0.00034187555 -0.00023247413 -10.836665 0 1333800 -10.836665 -10.836665 -0.00061775632 -0.00062292433 -0.00066882317 -0.00056152144 -10.836665 0 1333831 -10.836665 -10.836665 -0.00049930269 -0.00048845063 -0.00052203941 -0.00048741804 -10.836665 0 Loop time of 4.88936 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 = -10.8362625165 -10.8366654714 -10.8366654714 Force two-norm initial, final = 0.0710567 2.32741e-06 Force max component initial, final = 0.0691151 1.37144e-06 Final line search alpha, max atom move = 1 1.37144e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0249 | 4.0249 | 4.0249 | 0.0 | 82.32 Neigh | 0.20414 | 0.20414 | 0.20414 | 0.0 | 4.18 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 3.37 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.03 Other | | 0.4938 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333831 -10.841151 -10.841151 -6.3589088 0.58956843 0.24631109 -19.912606 -10.841151 0 1333900 -10.841368 -10.841368 0.38256955 1.3173851 0.00023118695 -0.16990763 -10.841368 0 1334000 -10.84138 -10.84138 0.28704344 -0.43287096 0.61545054 0.67855073 -10.84138 0 1334100 -10.841384 -10.841384 0.10516744 0.31760758 0.095937265 -0.098042512 -10.841384 0 1334200 -10.841385 -10.841385 -0.0037698753 0.0021676058 0.093610381 -0.10708761 -10.841385 0 1334300 -10.841385 -10.841385 -0.0026728977 0.087492576 -0.041376188 -0.054135081 -10.841385 0 1334400 -10.841385 -10.841385 0.00035935891 -0.0077689047 0.0045243363 0.0043226451 -10.841385 0 1334500 -10.841385 -10.841385 -8.6410575e-06 0.00016292754 -9.3881807e-05 -9.496891e-05 -10.841385 0 1334552 -10.841385 -10.841385 6.6125685e-08 3.184469e-06 -1.4182922e-06 -1.5677998e-06 -10.841385 0 Loop time of 4.35697 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8411512213 -10.8413848161 -10.8413848161 Force two-norm initial, final = 0.0536814 4.32751e-08 Force max component initial, final = 0.0523095 9.78958e-09 Final line search alpha, max atom move = 0.5 4.89479e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7143 | 3.7143 | 3.7143 | 0.0 | 85.25 Neigh | 0.050198 | 0.050198 | 0.050198 | 0.0 | 1.15 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 3.32 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.03 Other | | 0.4461 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334552 -10.8438 -10.8438 -3.6099617 -1.261565 1.2070642 -10.775384 -10.8438 0 1334600 -10.843869 -10.843869 -0.27692445 -0.27508064 -0.35173376 -0.20395895 -10.843869 0 1334700 -10.84387 -10.84387 -0.083445194 0.13596106 0.0061581907 -0.39245483 -10.84387 0 1334800 -10.843871 -10.843871 0.13669825 0.05978575 0.14243948 0.20786952 -10.843871 0 1334900 -10.843871 -10.843871 -0.020883935 0.051527783 -0.16436538 0.050185798 -10.843871 0 1335000 -10.843872 -10.843872 0.0024964663 0.00083439756 0.0059454874 0.00070951387 -10.843872 0 1335100 -10.843872 -10.843872 -0.00010320029 0.00070597863 -0.0029163476 0.0019007681 -10.843872 0 1335192 -10.843872 -10.843872 4.2742744e-06 8.3104996e-06 3.6063514e-05 -3.155119e-05 -10.843872 0 Loop time of 3.83466 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8437998521 -10.8438717585 -10.8438717585 Force two-norm initial, final = 0.0294468 1.30445e-07 Force max component initial, final = 0.0282992 9.46978e-08 Final line search alpha, max atom move = 1 9.46978e-08 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1769 | 3.1769 | 3.1769 | 0.0 | 82.85 Neigh | 0.025674 | 0.025674 | 0.025674 | 0.0 | 0.67 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 3.15 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.57 Other | | 0.4893 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1335192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335192 -10.843766 -10.843766 -0.13087094 -3.0540949 2.4467053 0.21477681 -10.843766 0 1335200 -10.84377 -10.84377 0.19877453 1.7677549 -0.19295447 -0.9784768 -10.84377 0 1335300 -10.843772 -10.843772 0.081852603 0.18508635 -0.015798264 0.076269728 -10.843772 0 1335400 -10.843772 -10.843772 -0.017860881 -0.0066089885 0.0013313474 -0.048305002 -10.843772 0 1335500 -10.843772 -10.843772 -0.0026017334 -0.03294383 0.020179486 0.0049591435 -10.843772 0 1335600 -10.843772 -10.843772 -0.0064244115 -0.007854411 -0.0025756939 -0.0088431296 -10.843772 0 1335700 -10.843772 -10.843772 1.717981e-06 1.830385e-06 1.0454175e-05 -7.130617e-06 -10.843772 0 1335800 -10.843772 -10.843772 9.6672891e-08 1.345456e-07 -2.9551548e-07 4.5098855e-07 -10.843772 0 1335895 -10.843772 -10.843772 2.7584549e-09 2.8024322e-09 2.7438141e-09 2.7291183e-09 -10.843772 0 Loop time of 4.16962 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8437660202 -10.8437721534 -10.8437721534 Force two-norm initial, final = 0.0104673 1.91105e-11 Force max component initial, final = 0.00801979 7.35945e-12 Final line search alpha, max atom move = 0.5 3.67973e-12 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2475 | 3.2475 | 3.2475 | 0.0 | 77.89 Neigh | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.03 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 3.23 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.03 Other | | 0.7847 | | | 18.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1335895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335895 -10.84118 -10.84118 3.3633276 -4.5760073 3.6383036 11.027686 -10.84118 0 1335900 -10.841226 -10.841226 -2.3104664 -4.9732308 2.4443437 -4.4025121 -10.841226 0 1336000 -10.841249 -10.841249 -0.084216464 -0.069787775 -0.18102808 -0.0018335341 -10.841249 0 1336100 -10.841249 -10.841249 0.018005302 -0.00099826785 0.051192009 0.0038221645 -10.841249 0 1336200 -10.841249 -10.841249 -0.022684509 -0.035437281 -0.043052674 0.010436429 -10.841249 0 1336300 -10.841249 -10.841249 0.0068412844 0.016074744 0.017478732 -0.013029623 -10.841249 0 1336400 -10.841249 -10.841249 -0.0011261721 -0.0020313073 -0.0021694946 0.0008222856 -10.841249 0 1336500 -10.841249 -10.841249 0.00026147617 0.00046395094 0.0004773802 -0.00015690262 -10.841249 0 1336597 -10.841249 -10.841249 1.869405e-06 2.5808324e-06 2.8249087e-06 2.0247402e-07 -10.841249 0 Loop time of 4.26029 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 = -10.8411795404 -10.8412487919 -10.8412487919 Force two-norm initial, final = 0.0334553 2.72976e-08 Force max component initial, final = 0.0289576 7.41816e-09 Final line search alpha, max atom move = 1 7.41816e-09 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5842 | 3.5842 | 3.5842 | 0.0 | 84.13 Neigh | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.90 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 2.42 Output | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.48 Modify | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.51 Other | | 0.4924 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1336597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336597 -10.836703 -10.836703 6.1704145 -5.5880656 4.4812109 19.618098 -10.836703 0 1336600 -10.836721 -10.836721 4.5067024 2.7444344 -2.0664147 12.842088 -10.836721 0 1336700 -10.836904 -10.836904 -0.24487798 -0.63923637 -0.064457313 -0.030940263 -10.836904 0 1336800 -10.836905 -10.836905 -0.058871163 -0.16349693 -0.041043765 0.027927206 -10.836905 0 1336900 -10.836905 -10.836905 0.014787466 0.024147208 -0.003454816 0.023670006 -10.836905 0 1337000 -10.836905 -10.836905 0.00041899259 0.0020877539 0.0046481812 -0.0054789573 -10.836905 0 1337100 -10.836905 -10.836905 -0.00019965763 -0.00013657684 -0.0001906646 -0.00027173147 -10.836905 0 1337128 -10.836905 -10.836905 5.4966905e-07 -1.5961084e-06 -5.2466857e-06 8.4918012e-06 -10.836905 0 Loop time of 3.22994 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8367028688 -10.8369046589 -10.8369046589 Force two-norm initial, final = 0.0560754 5.92036e-08 Force max component initial, final = 0.0515218 2.22999e-08 Final line search alpha, max atom move = 0.5 1.11499e-08 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7432 | 2.7432 | 2.7432 | 0.0 | 84.93 Neigh | 0.086301 | 0.086301 | 0.086301 | 0.0 | 2.67 Comm | 0.060332 | 0.060332 | 0.060332 | 0.0 | 1.87 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.3388 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1337128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337128 -10.831208 -10.831208 7.9190595 -6.000752 4.8241134 24.933817 -10.831208 0 1337200 -10.831515 -10.831515 -0.71958071 -1.5838997 -0.28937513 -0.28546733 -10.831515 0 1337300 -10.831521 -10.831521 0.1575331 0.42703386 0.14252359 -0.096958142 -10.831521 0 1337400 -10.831523 -10.831523 0.070451314 -0.038482803 0.31254449 -0.062707741 -10.831523 0 1337500 -10.831523 -10.831523 0.0026794362 -0.0082029621 0.0001547374 0.016086533 -10.831523 0 1337600 -10.831523 -10.831523 0.0038806643 0.005456184 0.0025304274 0.0036553813 -10.831523 0 1337700 -10.831523 -10.831523 0.0039030491 0.003068018 0.010462296 -0.0018211667 -10.831523 0 1337800 -10.831523 -10.831523 0.00052280104 -0.00039072695 0.0015939503 0.00036517974 -10.831523 0 1337900 -10.831523 -10.831523 0.0010614201 0.00098951038 0.0015858991 0.00060885071 -10.831523 0 1337905 -10.831523 -10.831523 -0.00011531457 0.0001013147 -0.00034696919 -0.00010028922 -10.831523 0 Loop time of 4.66687 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8312076997 -10.8315232697 -10.8315232697 Force two-norm initial, final = 0.0701081 1.03325e-06 Force max component initial, final = 0.0654974 9.11613e-07 Final line search alpha, max atom move = 1 9.11613e-07 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9149 | 3.9149 | 3.9149 | 0.0 | 83.89 Neigh | 0.067727 | 0.067727 | 0.067727 | 0.0 | 1.45 Comm | 0.21564 | 0.21564 | 0.21564 | 0.0 | 4.62 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.03 Other | | 0.4668 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1337905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337905 -10.835427 -10.835427 -5.5557719 -0.82061878 1.7508665 -17.597563 -10.835427 0 1338000 -10.835593 -10.835593 -0.99092397 -1.0364602 -0.79927457 -1.1370372 -10.835593 0 1338100 -10.835599 -10.835599 -0.16644767 0.31466677 -0.078086874 -0.7359229 -10.835599 0 1338200 -10.835601 -10.835601 0.061756933 0.208915 0.12092581 -0.14457001 -10.835601 0 1338300 -10.835601 -10.835601 0.025578077 0.045204986 0.03420074 -0.0026714935 -10.835601 0 1338400 -10.835601 -10.835601 0.0098389351 -0.0023944899 0.0063898292 0.025521466 -10.835601 0 1338500 -10.835601 -10.835601 -0.032539857 -0.042593968 -0.044341379 -0.010684225 -10.835601 0 1338600 -10.835601 -10.835601 -0.00018386495 0.00030428952 -3.5274277e-05 -0.00082061009 -10.835601 0 1338632 -10.835601 -10.835601 4.5492857e-05 3.6799789e-05 -7.2777394e-05 0.00017245618 -10.835601 0 Loop time of 4.4294 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8354269355 -10.835600989 -10.835600989 Force two-norm initial, final = 0.0476366 6.92906e-07 Force max component initial, final = 0.0462402 4.5318e-07 Final line search alpha, max atom move = 0.5 2.2659e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7425 | 3.7425 | 3.7425 | 0.0 | 84.49 Neigh | 0.089888 | 0.089888 | 0.089888 | 0.0 | 2.03 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 3.84 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.03 Other | | 0.4255 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 31 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 : 1338632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338632 -10.829941 -10.829941 7.9349544 -6.7140641 5.603222 24.915705 -10.829941 0 1338700 -10.830251 -10.830251 -0.06325313 -0.068841914 -0.094831792 -0.026085683 -10.830251 0 1338800 -10.830254 -10.830254 -0.047512715 -0.031473511 -0.021049679 -0.090014955 -10.830254 0 1338900 -10.830255 -10.830255 -0.099111604 -0.017927726 -0.058043211 -0.22136387 -10.830255 0 1339000 -10.830255 -10.830255 0.0064157823 -0.011293248 0.035423462 -0.0048828674 -10.830255 0 1339100 -10.830255 -10.830255 -0.0067632074 -0.023530609 -9.6356646e-05 0.0033373439 -10.830255 0 1339200 -10.830255 -10.830255 0.011423234 -0.0023442251 0.013036848 0.02357708 -10.830255 0 1339300 -10.830255 -10.830255 -0.0016122479 -0.0036215604 -0.010667259 0.0094520752 -10.830255 0 1339400 -10.830255 -10.830255 0.00045229377 0.001226008 0.0012187195 -0.0010878461 -10.830255 0 1339500 -10.830255 -10.830255 -0.00060579174 -0.00039425818 -0.00040305093 -0.0010200661 -10.830255 0 1339576 -10.830255 -10.830255 1.0043222e-05 1.1958409e-05 1.1815694e-05 6.3555633e-06 -10.830255 0 Loop time of 5.68954 on 1 procs for 944 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 = -10.8299407485 -10.8302548112 -10.8302548112 Force two-norm initial, final = 0.0709003 5.24973e-08 Force max component initial, final = 0.0654544 3.14304e-08 Final line search alpha, max atom move = 1 3.14304e-08 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0151 | 5.0151 | 5.0151 | 0.0 | 88.15 Neigh | 0.066803 | 0.066803 | 0.066803 | 0.0 | 1.17 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 3.32 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.03 Other | | 0.4164 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339576 -10.824684 -10.824684 7.849056 -6.5766273 5.008458 25.115337 -10.824684 0 1339600 -10.824966 -10.824966 -0.60811309 -1.6770352 3.825909 -3.973213 -10.824966 0 1339700 -10.824991 -10.824991 0.87225947 1.57568 -0.44240088 1.4834993 -10.824991 0 1339800 -10.824997 -10.824997 -0.041662146 0.030141064 0.068417597 -0.2235451 -10.824997 0 1339900 -10.824997 -10.824997 -0.093463987 0.037745051 -0.096290929 -0.22184608 -10.824997 0 1340000 -10.824998 -10.824998 0.028923793 0.064887445 -0.034166186 0.05605012 -10.824998 0 1340100 -10.824998 -10.824998 0.0033599575 -0.00032608125 0.005595047 0.0048109068 -10.824998 0 1340162 -10.824998 -10.824998 -2.9559951e-05 -0.00032764655 -4.2549385e-05 0.00028151608 -10.824998 0 Loop time of 3.53646 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8246843617 -10.8249977827 -10.8249977827 Force two-norm initial, final = 0.0709894 1.44135e-06 Force max component initial, final = 0.0659992 8.61406e-07 Final line search alpha, max atom move = 1 8.61406e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9213 | 2.9213 | 2.9213 | 0.0 | 82.60 Neigh | 0.047272 | 0.047272 | 0.047272 | 0.0 | 1.34 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 3.26 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.49 Other | | 0.4351 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1340162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340162 -10.820002 -10.820002 7.1868329 -5.7747867 4.2299997 23.105286 -10.820002 0 1340200 -10.820244 -10.820244 0.56612861 -0.48430802 0.26402482 1.918669 -10.820244 0 1340300 -10.820262 -10.820262 -0.16091547 0.27554107 -0.35990689 -0.39838058 -10.820262 0 1340400 -10.820266 -10.820266 -0.10796933 -0.074001656 -0.15818399 -0.091722343 -10.820266 0 1340500 -10.820266 -10.820266 0.014272864 0.017764063 -0.046111142 0.07116567 -10.820266 0 1340600 -10.820266 -10.820266 -0.0068262581 -0.0089010863 -0.010697225 -0.00088046321 -10.820266 0 1340700 -10.820266 -10.820266 -0.0039597012 -0.0026786818 -0.0016560983 -0.0075443236 -10.820266 0 1340800 -10.820266 -10.820266 7.5453562e-05 -4.498105e-05 0.0005910954 -0.00031975366 -10.820266 0 1340856 -10.820266 -10.820266 6.2816665e-05 5.1838569e-05 0.00010960366 2.7007771e-05 -10.820266 0 Loop time of 4.17645 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8200020426 -10.8202661407 -10.8202661407 Force two-norm initial, final = 0.0649489 3.37873e-07 Force max component initial, final = 0.0607364 2.88181e-07 Final line search alpha, max atom move = 1 2.88181e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4612 | 3.4612 | 3.4612 | 0.0 | 82.88 Neigh | 0.047221 | 0.047221 | 0.047221 | 0.0 | 1.13 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 2.94 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.03 Other | | 0.5436 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1340856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340856 -10.816134 -10.816134 6.0627884 -4.73182 3.3964931 19.523692 -10.816134 0 1340900 -10.816318 -10.816318 -0.08914796 -0.42164519 -0.45811239 0.6123137 -10.816318 0 1341000 -10.816324 -10.816324 -0.32730683 -0.34269719 -0.3111764 -0.3280469 -10.816324 0 1341100 -10.816325 -10.816325 -0.019185145 0.032388842 0.016722336 -0.10666661 -10.816325 0 1341200 -10.816325 -10.816325 0.025969649 0.031367746 0.033939535 0.012601667 -10.816325 0 1341300 -10.816325 -10.816325 -0.0032507472 0.0051309512 0.0003570217 -0.015240214 -10.816325 0 1341400 -10.816325 -10.816325 -0.00010177982 -0.00020329101 -0.00014571294 4.3664512e-05 -10.816325 0 1341500 -10.816325 -10.816325 4.1571996e-06 1.0233439e-05 -2.9754071e-06 5.2135672e-06 -10.816325 0 1341567 -10.816325 -10.816325 -6.1522122e-09 2.8778602e-07 -2.4384114e-07 -6.2401521e-08 -10.816325 0 Loop time of 4.30747 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8161343098 -10.8163248453 -10.8163248453 Force two-norm initial, final = 0.0547247 1.96958e-09 Force max component initial, final = 0.0513371 7.56985e-10 Final line search alpha, max atom move = 0.5 3.78493e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7505 | 3.7505 | 3.7505 | 0.0 | 87.07 Neigh | 0.045404 | 0.045404 | 0.045404 | 0.0 | 1.05 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 2.40 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.03 Other | | 0.4067 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1341567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341567 -10.813199 -10.813199 4.5732597 -3.7639782 2.5202203 14.963537 -10.813199 0 1341600 -10.813308 -10.813308 0.33854494 0.64417271 0.22141388 0.15004823 -10.813308 0 1341700 -10.813314 -10.813314 -0.041163272 -0.18821418 0.067156612 -0.0024322422 -10.813314 0 1341800 -10.813314 -10.813314 0.018704305 -0.065265474 0.10976383 0.011614555 -10.813314 0 1341900 -10.813314 -10.813314 0.010475805 -0.0094441601 0.028955859 0.011915717 -10.813314 0 1342000 -10.813314 -10.813314 -0.0011516068 -0.0014593233 -0.0013825329 -0.00061296414 -10.813314 0 1342100 -10.813314 -10.813314 -0.00036773265 -0.00042008391 -0.00092490709 0.00024179306 -10.813314 0 1342173 -10.813314 -10.813314 0.00011874299 9.5399754e-05 0.00026142639 -5.9716241e-07 -10.813314 0 Loop time of 3.65145 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 = -10.8131990121 -10.8133140735 -10.8133140735 Force two-norm initial, final = 0.0420202 7.47851e-07 Force max component initial, final = 0.0393566 6.8771e-07 Final line search alpha, max atom move = 1 6.8771e-07 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0706 | 3.0706 | 3.0706 | 0.0 | 84.09 Neigh | 0.0032468 | 0.0032468 | 0.0032468 | 0.0 | 0.09 Comm | 0.20926 | 0.20926 | 0.20926 | 0.0 | 5.73 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.03 Other | | 0.367 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1342173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342173 -10.811219 -10.811219 2.9524849 -2.7930249 1.6526701 9.9978095 -10.811219 0 1342200 -10.811269 -10.811269 -0.31297293 0.28319287 -0.62206307 -0.6000486 -10.811269 0 1342300 -10.811273 -10.811273 -0.067877461 -0.020485522 -0.19972053 0.016573673 -10.811273 0 1342400 -10.811273 -10.811273 0.053717591 -0.017473031 0.10131236 0.077313447 -10.811273 0 1342500 -10.811273 -10.811273 -0.0025285406 -0.0011332417 -0.00068756347 -0.0057648166 -10.811273 0 1342543 -10.811273 -10.811273 -1.7331452e-06 -6.3108484e-05 4.3484092e-07 5.7474207e-05 -10.811273 0 Loop time of 2.22436 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8112193503 -10.8112734731 -10.8112734731 Force two-norm initial, final = 0.0282838 4.44626e-07 Force max component initial, final = 0.0263012 1.66049e-07 Final line search alpha, max atom move = 0.5 8.30244e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9379 | 1.9379 | 1.9379 | 0.0 | 87.12 Neigh | 0.040951 | 0.040951 | 0.040951 | 0.0 | 1.84 Comm | 0.09505 | 0.09505 | 0.09505 | 0.0 | 4.27 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.77 Other | | 0.1333 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1342543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342543 -10.810182 -10.810182 1.421683 -1.6189028 0.80535595 5.0785958 -10.810182 0 1342600 -10.810196 -10.810196 0.10850452 -0.22679608 0.27683882 0.27547082 -10.810196 0 1342700 -10.810197 -10.810197 0.067709529 0.1072985 0.17580366 -0.079973577 -10.810197 0 1342800 -10.810198 -10.810198 0.081800781 -0.013742302 0.067959138 0.19118551 -10.810198 0 1342900 -10.810198 -10.810198 -0.0048473616 -0.042799233 -0.017254561 0.045511709 -10.810198 0 1343000 -10.810198 -10.810198 0.001023694 0.0023084227 -0.0029808684 0.0037435276 -10.810198 0 1343100 -10.810198 -10.810198 -0.00032666725 -0.00045940015 -0.00056403268 4.3431077e-05 -10.810198 0 1343200 -10.810198 -10.810198 -5.3615556e-05 -7.6026546e-05 -5.3015133e-05 -3.1804988e-05 -10.810198 0 1343249 -10.810198 -10.810198 2.4079234e-09 -3.2944131e-07 2.6385268e-07 7.2812395e-08 -10.810198 0 Loop time of 4.22105 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.810181946 -10.8101977448 -10.8101977448 Force two-norm initial, final = 0.0145498 1.69967e-08 Force max component initial, final = 0.0133621 3.73027e-09 Final line search alpha, max atom move = 0.5 1.86513e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5756 | 3.5756 | 3.5756 | 0.0 | 84.71 Neigh | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.05 Comm | 0.17569 | 0.17569 | 0.17569 | 0.0 | 4.16 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.51 Other | | 0.4458 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1343249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343249 -10.810093 -10.810093 -0.050158874 -0.42123314 0.029193915 0.2415626 -10.810093 0 1343300 -10.810094 -10.810094 -0.083259982 -0.25154797 -0.0003445298 0.0021125492 -10.810094 0 1343400 -10.810094 -10.810094 -0.022353383 -0.065754986 -0.0045065273 0.0032013631 -10.810094 0 1343500 -10.810094 -10.810094 -0.00097385251 -0.00064073957 -0.00070565744 -0.0015751605 -10.810094 0 1343600 -10.810094 -10.810094 -2.5363432e-05 -2.405406e-05 -3.0282719e-05 -2.1753518e-05 -10.810094 0 1343624 -10.810094 -10.810094 8.1003186e-07 7.6459285e-07 -1.5654425e-07 1.822047e-06 -10.810094 0 Loop time of 2.23261 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8100930749 -10.8100942551 -10.8100942551 Force two-norm initial, final = 0.0015578 3.93128e-08 Force max component initial, final = 0.00110836 7.45338e-09 Final line search alpha, max atom move = 0.5 3.72669e-09 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9296 | 1.9296 | 1.9296 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033638 | 0.033638 | 0.033638 | 0.0 | 1.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2685 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1343624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343624 -10.810961 -10.810961 -1.5028616 0.70643381 -0.69215092 -4.5228676 -10.810961 0 1343700 -10.810971 -10.810971 0.01527827 0.048694437 0.030540902 -0.03340053 -10.810971 0 1343800 -10.810971 -10.810971 0.0069734398 0.0086295403 0.019728865 -0.0074380854 -10.810971 0 1343900 -10.810971 -10.810971 0.0046202429 -0.0083392139 0.011985248 0.010214695 -10.810971 0 1343982 -10.810971 -10.810971 4.19148e-07 1.1791965e-05 5.8792221e-06 -1.6413743e-05 -10.810971 0 Loop time of 2.16244 on 1 procs for 358 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8109612183 -10.8109712584 -10.8109712584 Force two-norm initial, final = 0.0124099 3.01537e-07 Force max component initial, final = 0.0119007 7.71058e-08 Final line search alpha, max atom move = 0.5 3.85529e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8675 | 1.8675 | 1.8675 | 0.0 | 86.36 Neigh | 0.022541 | 0.022541 | 0.022541 | 0.0 | 1.04 Comm | 0.033187 | 0.033187 | 0.033187 | 0.0 | 1.53 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.2384 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1343982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343982 -10.81278 -10.81278 -2.8122995 1.9871298 -1.4639479 -8.9600803 -10.81278 0 1344000 -10.812814 -10.812814 -0.13707633 -0.29905787 0.12165027 -0.23382139 -10.812814 0 1344100 -10.81282 -10.81282 0.080947485 0.12261212 0.031872822 0.088357518 -10.81282 0 1344200 -10.81282 -10.81282 0.010512492 0.0048100168 0.0079255506 0.018801909 -10.81282 0 1344300 -10.81282 -10.81282 0.015475375 -0.004376008 0.02769149 0.023110641 -10.81282 0 1344400 -10.81282 -10.81282 -0.00052779647 -0.0030755963 -0.001784104 0.0032763109 -10.81282 0 1344500 -10.81282 -10.81282 0.00010972882 0.0003146956 4.202478e-05 -2.7533909e-05 -10.81282 0 1344600 -10.81282 -10.81282 -0.00033978408 -0.00045967546 -8.8669975e-05 -0.00047100681 -10.81282 0 1344653 -10.81282 -10.81282 2.3302166e-05 7.4736412e-05 1.6231544e-05 -2.1061458e-05 -10.81282 0 Loop time of 4.06822 on 1 procs for 671 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 = -10.8127797324 -10.8128204046 -10.8128204046 Force two-norm initial, final = 0.0249318 3.09965e-07 Force max component initial, final = 0.0235745 1.96605e-07 Final line search alpha, max atom move = 1 1.96605e-07 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3785 | 3.3785 | 3.3785 | 0.0 | 83.05 Neigh | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.61 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 3.50 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.03 Other | | 0.521 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1344653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344653 -10.815541 -10.815541 -4.0628654 3.1343983 -2.2353716 -13.087623 -10.815541 0 1344700 -10.815627 -10.815627 -0.30187039 -0.21574584 -0.57563598 -0.11422936 -10.815627 0 1344800 -10.815631 -10.815631 0.0075575336 0.032105799 0.071164231 -0.080597428 -10.815631 0 1344900 -10.815631 -10.815631 0.021941139 0.14197534 0.038159419 -0.11431134 -10.815631 0 1345000 -10.815631 -10.815631 0.00079230588 0.0053393225 -0.0020579303 -0.00090447454 -10.815631 0 1345073 -10.815631 -10.815631 -0.0003325565 -0.00030201724 -0.00086047154 0.00016481929 -10.815631 0 Loop time of 2.56647 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8155409704 -10.8156310333 -10.8156310333 Force two-norm initial, final = 0.0366211 2.48098e-06 Force max component initial, final = 0.0344299 2.26332e-06 Final line search alpha, max atom move = 1 2.26332e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2539 | 2.2539 | 2.2539 | 0.0 | 87.82 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 1.03 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 4.58 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 Other | | 0.1678 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345073 -10.819209 -10.819209 -5.2242739 4.1363847 -2.9715772 -16.837629 -10.819209 0 1345100 -10.819347 -10.819347 -0.037340062 -0.019111451 -0.26770879 0.17480005 -10.819347 0 1345200 -10.819358 -10.819358 0.1296782 0.38484488 0.097284179 -0.093094445 -10.819358 0 1345300 -10.81936 -10.81936 -0.0051490968 -0.022256272 -0.26640992 0.2732189 -10.81936 0 1345400 -10.819361 -10.819361 -0.35146128 -0.31685137 -0.27378071 -0.46375176 -10.819361 0 1345500 -10.819362 -10.819362 0.020593071 0.010302478 0.032410158 0.019066577 -10.819362 0 1345600 -10.819362 -10.819362 -0.00046451696 -0.0001570338 -0.0012168067 -1.9710399e-05 -10.819362 0 1345700 -10.819362 -10.819362 -6.7322651e-05 -9.7765087e-05 -3.5783586e-05 -6.841928e-05 -10.819362 0 1345784 -10.819362 -10.819362 -7.5801786e-08 -1.727662e-06 -7.2786948e-07 2.2281261e-06 -10.819362 0 Loop time of 4.32435 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8192090815 -10.8193618979 -10.8193618979 Force two-norm initial, final = 0.0472375 1.32656e-08 Force max component initial, final = 0.0442869 5.86067e-09 Final line search alpha, max atom move = 0.5 2.93033e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8039 | 3.8039 | 3.8039 | 0.0 | 87.96 Neigh | 0.065747 | 0.065747 | 0.065747 | 0.0 | 1.52 Comm | 0.082949 | 0.082949 | 0.082949 | 0.0 | 1.92 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.03 Other | | 0.3702 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1345784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345784 -10.823677 -10.823677 -6.2383207 5.0043343 -3.6444216 -20.074875 -10.823677 0 1345800 -10.823868 -10.823868 0.071988364 3.5683126 -1.7748283 -1.5775192 -10.823868 0 1345900 -10.823897 -10.823897 0.026691206 0.044707166 -0.071752181 0.10711863 -10.823897 0 1346000 -10.823897 -10.823897 0.015002258 -0.013013001 0.022889629 0.035130146 -10.823897 0 1346100 -10.823897 -10.823897 7.7003959e-05 1.4252577e-06 0.00032279699 -9.3210375e-05 -10.823897 0 1346200 -10.823897 -10.823897 6.813948e-06 1.5847342e-05 -5.860029e-06 1.0454531e-05 -10.823897 0 1346248 -10.823897 -10.823897 1.9087756e-05 4.5463338e-05 -1.6525465e-05 2.8325396e-05 -10.823897 0 Loop time of 2.84954 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 = -10.8236770087 -10.8238972787 -10.8238972787 Force two-norm initial, final = 0.0564107 1.48374e-07 Force max component initial, final = 0.0527892 1.19505e-07 Final line search alpha, max atom move = 1 1.19505e-07 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 86.85 Neigh | 0.065529 | 0.065529 | 0.065529 | 0.0 | 2.30 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 1.32 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.03 Other | | 0.2704 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1346248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346248 -10.828754 -10.828754 -6.9134649 5.7989753 -4.243489 -22.295881 -10.828754 0 1346300 -10.829023 -10.829023 0.0016851272 -0.024746145 -0.040252571 0.070054098 -10.829023 0 1346400 -10.829029 -10.829029 0.14117845 0.13810963 0.16455844 0.12086727 -10.829029 0 1346500 -10.829029 -10.829029 -0.00094876198 -0.0035753952 -0.0082098395 0.0089389487 -10.829029 0 1346600 -10.829029 -10.829029 0.00028399796 0.0010290079 0.00035097962 -0.00052799359 -10.829029 0 1346684 -10.829029 -10.829029 0.00024303715 0.00016073808 0.00014479092 0.00042358245 -10.829029 0 Loop time of 2.71215 on 1 procs for 436 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 = -10.8287540675 -10.8290288135 -10.8290288135 Force two-norm initial, final = 0.0628926 1.25674e-06 Force max component initial, final = 0.0586133 1.11362e-06 Final line search alpha, max atom move = 1 1.11362e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2564 | 2.2564 | 2.2564 | 0.0 | 83.20 Neigh | 0.052176 | 0.052176 | 0.052176 | 0.0 | 1.92 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 4.96 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.03 Other | | 0.268 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346684 -10.83411 -10.83411 -7.3058549 5.9480404 -4.8569053 -23.0087 -10.83411 0 1346700 -10.834367 -10.834367 1.3095289 1.1444358 0.85335805 1.9307927 -10.834367 0 1346800 -10.834405 -10.834405 -0.036094598 -0.0037957213 -0.14832421 0.043836136 -10.834405 0 1346900 -10.834406 -10.834406 -0.0051429914 -0.048932568 -0.1063178 0.1398214 -10.834406 0 1347000 -10.834406 -10.834406 -0.0058530136 0.021817457 0.015562422 -0.05493892 -10.834406 0 1347100 -10.834406 -10.834406 -0.020601892 -0.049432935 0.012917735 -0.025290477 -10.834406 0 1347200 -10.834406 -10.834406 -0.003022608 -0.00089784961 -0.0068092612 -0.0013607133 -10.834406 0 1347300 -10.834406 -10.834406 -9.2880062e-06 -2.4400886e-05 1.5192248e-06 -4.9823574e-06 -10.834406 0 1347390 -10.834406 -10.834406 -2.7912564e-09 -5.5451438e-09 -2.5344099e-09 -2.9421565e-10 -10.834406 0 Loop time of 4.35765 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8341098955 -10.8344062457 -10.8344062457 Force two-norm initial, final = 0.0651244 3.26146e-10 Force max component initial, final = 0.0604692 6.53715e-11 Final line search alpha, max atom move = 0.5 3.26858e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5698 | 3.5698 | 3.5698 | 0.0 | 81.92 Neigh | 0.17383 | 0.17383 | 0.17383 | 0.0 | 3.99 Comm | 0.14045 | 0.14045 | 0.14045 | 0.0 | 3.22 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.50 Other | | 0.4516 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347390 -10.839223 -10.839223 -6.9921927 5.8336914 -5.2121888 -21.598081 -10.839223 0 1347400 -10.839415 -10.839415 -1.4976943 -6.0736908 12.740523 -11.159915 -10.839415 0 1347500 -10.839478 -10.839478 0.14665207 0.93924823 -1.1163098 0.61701776 -10.839478 0 1347600 -10.839485 -10.839485 -0.16821548 -0.25985221 -0.40514282 0.1603486 -10.839485 0 1347700 -10.839486 -10.839486 0.067880698 -0.042966798 0.026985463 0.21962343 -10.839486 0 1347800 -10.839486 -10.839486 -0.014394322 -0.091990775 0.072025911 -0.023218102 -10.839486 0 1347900 -10.839486 -10.839486 0.004438395 -0.0023999151 0.0044513562 0.011263744 -10.839486 0 1348000 -10.839486 -10.839486 0.015854642 0.02909557 -0.0016585259 0.020126881 -10.839486 0 1348100 -10.839486 -10.839486 -0.0014418604 -0.0033864503 0.00087777593 -0.0018169068 -10.839486 0 1348200 -10.839486 -10.839486 0.0013930155 5.8334277e-05 0.00061693563 0.0035037765 -10.839486 0 1348226 -10.839486 -10.839486 0.00017501743 3.4495966e-05 6.8548873e-05 0.00042200745 -10.839486 0 Loop time of 5.05073 on 1 procs for 836 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 = -10.8392227308 -10.8394861981 -10.8394861981 Force two-norm initial, final = 0.0616562 1.15383e-06 Force max component initial, final = 0.0567447 1.10882e-06 Final line search alpha, max atom move = 1 1.10882e-06 Iterations, force evaluations = 836 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2515 | 4.2515 | 4.2515 | 0.0 | 84.18 Neigh | 0.070737 | 0.070737 | 0.070737 | 0.0 | 1.40 Comm | 0.18888 | 0.18888 | 0.18888 | 0.0 | 3.74 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.03 Other | | 0.5377 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348226 -10.843379 -10.843379 -5.6210195 5.7290353 -5.1816879 -17.410406 -10.843379 0 1348300 -10.843548 -10.843548 -0.56283703 -0.22141042 -0.45290762 -1.0141931 -10.843548 0 1348400 -10.843551 -10.843551 -0.23800104 -0.15846735 -0.37244682 -0.18308895 -10.843551 0 1348500 -10.843551 -10.843551 -0.0065805205 -0.00074430656 -0.0043162546 -0.014681 -10.843551 0 1348600 -10.843551 -10.843551 -0.00011704623 -0.0014422191 -0.0022468049 0.0033378854 -10.843551 0 1348700 -10.843551 -10.843551 0.0092880254 0.0080421207 0.010854031 0.0089679245 -10.843551 0 1348800 -10.843551 -10.843551 -9.9509573e-05 -0.00032225786 0.00010132099 -7.7591848e-05 -10.843551 0 1348900 -10.843551 -10.843551 -4.2338729e-06 -2.4645403e-05 9.1347048e-06 2.8090793e-06 -10.843551 0 1348942 -10.843551 -10.843551 -1.3865994e-09 -1.2160502e-07 -8.7938604e-08 2.0538383e-07 -10.843551 0 Loop time of 4.40696 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433793211 -10.8435513373 -10.8435513373 Force two-norm initial, final = 0.0510619 1.68769e-09 Force max component initial, final = 0.0457297 5.39492e-10 Final line search alpha, max atom move = 0.5 2.69746e-10 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6788 | 3.6788 | 3.6788 | 0.0 | 83.48 Neigh | 0.11264 | 0.11264 | 0.11264 | 0.0 | 2.56 Comm | 0.17714 | 0.17714 | 0.17714 | 0.0 | 4.02 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.03 Other | | 0.4367 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348942 -10.845756 -10.845756 -3.1733614 5.1845646 -4.6986655 -10.005983 -10.845756 0 1349000 -10.845814 -10.845814 0.060897757 -0.87739491 0.56967897 0.4904092 -10.845814 0 1349100 -10.845815 -10.845815 -0.029073566 -0.0377388 -0.036929977 -0.012551921 -10.845815 0 1349200 -10.845815 -10.845815 0.0074063279 -0.0029188367 -0.059010571 0.084148392 -10.845815 0 1349300 -10.845816 -10.845816 0.022950964 -0.0013363329 -0.0055757721 0.075764996 -10.845816 0 1349400 -10.845816 -10.845816 0.01709217 0.018172221 0.018405946 0.014698342 -10.845816 0 1349500 -10.845816 -10.845816 9.3884674e-05 0.0011010409 0.0012278187 -0.0020472055 -10.845816 0 1349600 -10.845816 -10.845816 -0.00082492403 -0.00069585627 -0.00068705536 -0.0010918605 -10.845816 0 1349648 -10.845816 -10.845816 -1.3767261e-08 -1.108213e-05 1.074469e-05 2.9613792e-07 -10.845816 0 Loop time of 4.27039 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.845755913 -10.8458155412 -10.8458155412 Force two-norm initial, final = 0.0326171 7.20507e-08 Force max component initial, final = 0.0262758 2.90934e-08 Final line search alpha, max atom move = 0.5 1.45467e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5932 | 3.5932 | 3.5932 | 0.0 | 84.14 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.46 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 2.40 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.51 Other | | 0.5329 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1349648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349648 -10.845642 -10.845642 0.22809094 4.0846763 -3.7543102 0.3539068 -10.845642 0 1349700 -10.845648 -10.845648 0.039746578 0.10729418 -0.25625138 0.26819693 -10.845648 0 1349800 -10.845648 -10.845648 0.025044275 0.014985499 0.018496834 0.041650493 -10.845648 0 1349900 -10.845648 -10.845648 0.0051198424 0.0017309757 0.01367957 -5.1018294e-05 -10.845648 0 1350000 -10.845648 -10.845648 -0.0016141773 -0.002552981 0.0011246142 -0.0034141652 -10.845648 0 1350100 -10.845648 -10.845648 1.2396862e-05 1.2323567e-05 1.3804044e-05 1.1062974e-05 -10.845648 0 1350138 -10.845648 -10.845648 -6.769334e-06 -2.0847e-05 -1.9716427e-05 2.0255425e-05 -10.845648 0 Loop time of 2.94748 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 = -10.8456416079 -10.8456483672 -10.8456483672 Force two-norm initial, final = 0.0147268 9.24355e-08 Force max component initial, final = 0.0107251 5.47329e-08 Final line search alpha, max atom move = 1 5.47329e-08 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.534 | 2.534 | 2.534 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098874 | 0.098874 | 0.098874 | 0.0 | 3.35 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.03 Other | | 0.3135 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350138 -10.842765 -10.842765 4.0571751 2.4796977 -2.4922813 12.184109 -10.842765 0 1350200 -10.842846 -10.842846 0.027037021 -0.013535306 0.096738202 -0.0020918323 -10.842846 0 1350300 -10.842849 -10.842849 -0.18992673 -0.35521445 -0.34965541 0.13508965 -10.842849 0 1350400 -10.842849 -10.842849 0.0051564001 0.025252665 0.050454241 -0.060237706 -10.842849 0 1350500 -10.842849 -10.842849 0.13794128 0.22497289 0.21452916 -0.025678208 -10.842849 0 1350600 -10.842849 -10.842849 0.010345484 0.011672497 0.040625845 -0.021261891 -10.842849 0 1350679 -10.842849 -10.842849 0.00053270315 0.00019272514 -0.0001885564 0.0015939407 -10.842849 0 Loop time of 3.27544 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 = -10.8427653438 -10.8428493526 -10.8428493526 Force two-norm initial, final = 0.0341495 5.70421e-06 Force max component initial, final = 0.031992 4.18505e-06 Final line search alpha, max atom move = 1 4.18505e-06 Iterations, force evaluations = 541 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8791 | 2.8791 | 2.8791 | 0.0 | 87.90 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 0.60 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 3.58 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.03 Other | | 0.2582 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350679 -10.837481 -10.837481 7.5343659 0.58043163 -1.1704828 23.193149 -10.837481 0 1350700 -10.837725 -10.837725 -0.18508256 -0.14228383 -0.91448267 0.50151882 -10.837725 0 1350800 -10.837756 -10.837756 -0.006101368 -0.042345545 -0.057219984 0.081261425 -10.837756 0 1350900 -10.837756 -10.837756 0.045297996 -0.038376538 0.076613589 0.097656937 -10.837756 0 1351000 -10.837756 -10.837756 0.0070401979 0.00059907249 0.010418225 0.010103296 -10.837756 0 1351100 -10.837756 -10.837756 -0.010091648 -0.0023079491 -0.00089929927 -0.027067696 -10.837756 0 1351200 -10.837756 -10.837756 -0.00064964766 0.0011439945 -2.8611293e-05 -0.0030643262 -10.837756 0 1351300 -10.837756 -10.837756 -0.00029354242 -0.00024386786 -0.0005411455 -9.5613899e-05 -10.837756 0 1351301 -10.837756 -10.837756 0.00020964508 0.00042652873 -0.00027052154 0.00047292805 -10.837756 0 Loop time of 3.79357 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 = -10.8374810866 -10.8377561087 -10.8377561087 Force two-norm initial, final = 0.0625592 1.82322e-06 Force max component initial, final = 0.0609073 1.24185e-06 Final line search alpha, max atom move = 1 1.24185e-06 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3027 | 3.3027 | 3.3027 | 0.0 | 87.06 Neigh | 0.085453 | 0.085453 | 0.085453 | 0.0 | 2.25 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 3.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.57 Other | | 0.2466 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1351301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351301 -10.830599 -10.830599 10.011232 -1.3270252 -0.11165044 31.472372 -10.830599 0 1351400 -10.831082 -10.831082 0.076907476 0.19096294 0.20822004 -0.16846055 -10.831082 0 1351500 -10.831083 -10.831083 0.040702487 0.054058256 0.057118052 0.010931152 -10.831083 0 1351600 -10.831083 -10.831083 0.077880889 0.071357681 0.067785282 0.094499704 -10.831083 0 1351700 -10.831083 -10.831083 -0.020877021 -0.037227654 0.011568019 -0.036971429 -10.831083 0 1351800 -10.831083 -10.831083 0.0040991358 0.00086147482 -0.0060639735 0.017499906 -10.831083 0 1351900 -10.831083 -10.831083 -0.0030702876 0.0076550311 -0.0084049799 -0.0084609139 -10.831083 0 1352000 -10.831083 -10.831083 0.00077219614 -0.0015775654 -0.0026659201 0.0065600739 -10.831083 0 1352100 -10.831083 -10.831083 -0.00011378534 -0.003586033 0.0056335488 -0.0023888718 -10.831083 0 1352200 -10.831083 -10.831083 5.8134503e-05 9.8109698e-05 5.0379228e-05 2.5914582e-05 -10.831083 0 1352238 -10.831083 -10.831083 -7.6126217e-05 -5.6779215e-05 -0.00012005979 -5.1539649e-05 -10.831083 0 Loop time of 5.67421 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8305986825 -10.8310831954 -10.8310831954 Force two-norm initial, final = 0.0847899 4.32409e-07 Force max component initial, final = 0.0826715 3.15476e-07 Final line search alpha, max atom move = 1 3.15476e-07 Iterations, force evaluations = 937 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8994 | 4.8994 | 4.8994 | 0.0 | 86.35 Neigh | 0.071032 | 0.071032 | 0.071032 | 0.0 | 1.25 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 1.96 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.03 Other | | 0.5903 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352238 -10.823022 -10.823022 11.412743 -2.7572314 0.6222569 36.373202 -10.823022 0 1352300 -10.823629 -10.823629 -0.36348531 -0.93422392 -0.43210819 0.27587619 -10.823629 0 1352400 -10.823637 -10.823637 0.18975493 -0.031203973 0.66967389 -0.069205112 -10.823637 0 1352500 -10.82364 -10.82364 0.30706939 -0.043150498 0.43351764 0.53084103 -10.82364 0 1352600 -10.823645 -10.823645 -0.22704093 -0.44080274 -0.045886642 -0.19443342 -10.823645 0 1352700 -10.823648 -10.823648 0.0076977975 -0.010295676 0.0014317566 0.031957312 -10.823648 0 1352800 -10.823648 -10.823648 0.001917221 0.0015179776 0.0025085395 0.0017251458 -10.823648 0 1352864 -10.823648 -10.823648 -0.00051376186 -0.00061424057 -0.00023736183 -0.00068968317 -10.823648 0 Loop time of 3.85408 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 = -10.8230216678 -10.8236481007 -10.8236481007 Force two-norm initial, final = 0.0981421 2.56455e-06 Force max component initial, final = 0.09558 1.81216e-06 Final line search alpha, max atom move = 1 1.81216e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3369 | 3.3369 | 3.3369 | 0.0 | 86.58 Neigh | 0.073668 | 0.073668 | 0.073668 | 0.0 | 1.91 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 3.67 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.03 Other | | 0.3005 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1352864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352864 -10.815502 -10.815502 11.881674 -3.4434407 1.1155733 37.972889 -10.815502 0 1352900 -10.816132 -10.816132 0.21225562 0.24429622 0.096323125 0.29614753 -10.816132 0 1353000 -10.816169 -10.816169 0.025170119 -0.18498473 -0.11859892 0.37909401 -10.816169 0 1353100 -10.816169 -10.816169 0.0035716321 0.017868054 0.014469046 -0.021622204 -10.816169 0 1353200 -10.816169 -10.816169 -0.0012165127 -0.0012450717 -0.0029606137 0.00055614729 -10.816169 0 1353300 -10.816169 -10.816169 -0.00059918743 0.00013077088 0.0025378478 -0.004466181 -10.816169 0 1353400 -10.816169 -10.816169 -0.00012750947 -3.5367072e-05 0.00036154946 -0.00070871082 -10.816169 0 1353433 -10.816169 -10.816169 -1.4802472e-05 -1.9536065e-06 -8.7669548e-06 -3.3686855e-05 -10.816169 0 Loop time of 3.52523 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 = -10.815501903 -10.8161692826 -10.8161692826 Force two-norm initial, final = 0.102559 1.14467e-07 Force max component initial, final = 0.0998273 8.85537e-08 Final line search alpha, max atom move = 1 8.85537e-08 Iterations, force evaluations = 569 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9921 | 2.9921 | 2.9921 | 0.0 | 84.88 Neigh | 0.093797 | 0.093797 | 0.093797 | 0.0 | 2.66 Comm | 0.078743 | 0.078743 | 0.078743 | 0.0 | 2.23 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.58 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.3389 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353433 -10.80854 -10.80854 11.465767 -3.6455688 1.3522494 36.690619 -10.80854 0 1353500 -10.809144 -10.809144 -0.1022718 -0.7267086 -0.83734057 1.2572338 -10.809144 0 1353600 -10.809157 -10.809157 0.072009809 0.10337224 0.044241127 0.068416055 -10.809157 0 1353700 -10.809157 -10.809157 0.016380249 -0.0076585303 0.024209531 0.032589747 -10.809157 0 1353800 -10.809157 -10.809157 0.011686129 0.0046425098 0.018680059 0.011735818 -10.809157 0 1353900 -10.809157 -10.809157 -0.00042554509 -0.00086499757 -0.00097573635 0.00056409867 -10.809157 0 1354000 -10.809157 -10.809157 0.00053859357 0.00048601777 0.00090646863 0.0002232943 -10.809157 0 1354100 -10.809157 -10.809157 -8.1571027e-05 -5.9153772e-05 -9.2714947e-05 -9.2844363e-05 -10.809157 0 1354159 -10.809157 -10.809157 6.4126016e-08 4.5079484e-07 -3.9766418e-07 1.3924739e-07 -10.809157 0 Loop time of 4.40863 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8085397944 -10.8091570749 -10.8091570749 Force two-norm initial, final = 0.0991728 3.32145e-08 Force max component initial, final = 0.0965024 6.19677e-09 Final line search alpha, max atom move = 0.5 3.09838e-09 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8112 | 3.8112 | 3.8112 | 0.0 | 86.45 Neigh | 0.050631 | 0.050631 | 0.050631 | 0.0 | 1.15 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 3.65 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.03 Other | | 0.3843 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354159 -10.802411 -10.802411 10.375149 -3.7622047 1.4220975 33.465553 -10.802411 0 1354200 -10.802891 -10.802891 -0.32951788 0.21498808 -0.79153327 -0.41200846 -10.802891 0 1354300 -10.802922 -10.802922 -0.050049129 -0.13141606 0.071846568 -0.090577894 -10.802922 0 1354400 -10.802923 -10.802923 -0.075787483 -0.12523113 0.01450563 -0.11663695 -10.802923 0 1354500 -10.802924 -10.802924 -0.04366873 -0.025549282 -0.066863695 -0.038593212 -10.802924 0 1354600 -10.802924 -10.802924 0.022226857 -0.01005044 0.08470325 -0.00797224 -10.802924 0 1354700 -10.802924 -10.802924 0.00834018 -0.004895574 0.015848748 0.014067366 -10.802924 0 1354800 -10.802924 -10.802924 -0.00024454421 -0.0029500401 0.0012434599 0.00097294754 -10.802924 0 1354900 -10.802924 -10.802924 0.00033633216 -0.00021399367 0.0010843188 0.00013867132 -10.802924 0 1355000 -10.802924 -10.802924 1.3460873e-05 0.00022539925 -0.00021668709 3.1670456e-05 -10.802924 0 1355100 -10.802924 -10.802924 -4.8147093e-06 -5.5649609e-06 2.3440513e-06 -1.1223218e-05 -10.802924 0 1355103 -10.802924 -10.802924 -4.4711231e-05 -5.4846657e-05 -4.8569435e-05 -3.07176e-05 -10.802924 0 Loop time of 5.79245 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8024109606 -10.8029241723 -10.8029241723 Force two-norm initial, final = 0.0905773 2.09991e-07 Force max component initial, final = 0.0880624 1.44404e-07 Final line search alpha, max atom move = 1 1.44404e-07 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.834 | 4.834 | 4.834 | 0.0 | 83.45 Neigh | 0.076408 | 0.076408 | 0.076408 | 0.0 | 1.32 Comm | 0.24305 | 0.24305 | 0.24305 | 0.0 | 4.20 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.03 Other | | 0.6368 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1355103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355103 -10.797251 -10.797251 8.9794421 -3.5094716 1.3290244 29.118774 -10.797251 0 1355200 -10.797641 -10.797641 -0.049200638 0.0064769425 -0.051259791 -0.10281907 -10.797641 0 1355300 -10.797642 -10.797642 -0.013779483 -0.014351981 -0.031330455 0.0043439888 -10.797642 0 1355400 -10.797642 -10.797642 -0.012796606 -0.01068934 0.0042336914 -0.03193417 -10.797642 0 1355500 -10.797642 -10.797642 0.0090906168 0.014442576 -0.0045793416 0.017408616 -10.797642 0 1355600 -10.797642 -10.797642 0.00037683781 0.0029228515 -0.00047609512 -0.0013162429 -10.797642 0 1355700 -10.797642 -10.797642 -0.0020206084 -0.001444304 -0.001844954 -0.0027725674 -10.797642 0 1355800 -10.797642 -10.797642 0.00011944798 -0.00026816912 -7.1696688e-05 0.00069820974 -10.797642 0 1355887 -10.797642 -10.797642 0.00019300876 0.00031093733 0.00028490672 -1.681779e-05 -10.797642 0 Loop time of 4.80934 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 = -10.7972513006 -10.7976418332 -10.7976418332 Force two-norm initial, final = 0.0788827 1.11373e-06 Force max component initial, final = 0.0766592 8.18978e-07 Final line search alpha, max atom move = 1 8.18978e-07 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1379 | 4.1379 | 4.1379 | 0.0 | 86.04 Neigh | 0.069993 | 0.069993 | 0.069993 | 0.0 | 1.46 Comm | 0.089958 | 0.089958 | 0.089958 | 0.0 | 1.87 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.46 Other | | 0.4893 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355887 -10.793088 -10.793088 7.1372957 -3.3208719 0.99710359 23.735655 -10.793088 0 1355900 -10.793299 -10.793299 2.2965055 -0.20415657 4.6296067 2.4640664 -10.793299 0 1356000 -10.793344 -10.793344 -0.36485508 0.29601938 0.53223086 -1.9228155 -10.793344 0 1356100 -10.793352 -10.793352 0.20153628 0.042172802 0.33931403 0.22312202 -10.793352 0 1356200 -10.793353 -10.793353 -0.016940693 -0.080252408 -0.03271818 0.062148508 -10.793353 0 1356300 -10.793353 -10.793353 -8.09067e-06 -0.073732541 0.056594968 0.017113301 -10.793353 0 1356400 -10.793353 -10.793353 0.036744174 0.04210306 0.069726572 -0.0015971085 -10.793353 0 1356500 -10.793353 -10.793353 -0.0015584292 -0.00082163553 0.0019538978 -0.00580755 -10.793353 0 1356600 -10.793353 -10.793353 -0.00016150032 0.0015717601 -0.0017461818 -0.00031007933 -10.793353 0 1356700 -10.793353 -10.793353 -0.00022192813 -0.00010018705 -9.5984662e-05 -0.00046961266 -10.793353 0 1356800 -10.793353 -10.793353 -2.7840766e-06 1.8801081e-06 -4.1338136e-06 -6.0985243e-06 -10.793353 0 1356805 -10.793353 -10.793353 2.2411559e-06 4.1754071e-06 -3.0254977e-07 2.8506104e-06 -10.793353 0 Loop time of 5.54438 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7930878285 -10.7933531441 -10.7933531441 Force two-norm initial, final = 0.0644684 2.19466e-08 Force max component initial, final = 0.0625132 1.10012e-08 Final line search alpha, max atom move = 1 1.10012e-08 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7069 | 4.7069 | 4.7069 | 0.0 | 84.89 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 0.84 Comm | 0.22471 | 0.22471 | 0.22471 | 0.0 | 4.05 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.03 Other | | 0.5643 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356805 -10.789857 -10.789857 5.2069845 -3.0354098 0.59609761 18.060266 -10.789857 0 1356900 -10.790015 -10.790015 -0.0012899185 0.076940956 -0.080562172 -0.00024853915 -10.790015 0 1357000 -10.790016 -10.790016 -0.018334492 -0.017921844 -0.052763766 0.015682136 -10.790016 0 1357100 -10.790016 -10.790016 -0.021615384 -0.036360993 -0.0081635808 -0.020321579 -10.790016 0 1357200 -10.790016 -10.790016 0.0054434774 0.0051946989 0.004920907 0.0062148264 -10.790016 0 1357300 -10.790016 -10.790016 0.0006148185 -0.00025838152 -0.00053529937 0.0026381364 -10.790016 0 1357400 -10.790016 -10.790016 -0.00042664337 -0.001602518 -0.0015579405 0.0018805284 -10.790016 0 1357500 -10.790016 -10.790016 -0.00213671 -0.00329861 -0.0029092674 -0.0002022527 -10.790016 0 1357600 -10.790016 -10.790016 7.3740275e-06 2.108287e-05 1.9209296e-05 -1.8170084e-05 -10.790016 0 1357700 -10.790016 -10.790016 -2.2453431e-05 -2.1248184e-05 -2.404017e-05 -2.2071939e-05 -10.790016 0 1357800 -10.790016 -10.790016 4.6661657e-08 -4.7710232e-07 -4.0831492e-07 1.0254022e-06 -10.790016 0 1357849 -10.790016 -10.790016 6.3282751e-08 2.786553e-07 5.0259209e-07 -5.9139913e-07 -10.790016 0 Loop time of 6.27241 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7898566758 -10.790015886 -10.790015886 Force two-norm initial, final = 0.0492771 2.18917e-09 Force max component initial, final = 0.047582 1.5581e-09 Final line search alpha, max atom move = 1 1.5581e-09 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4664 | 5.4664 | 5.4664 | 0.0 | 87.15 Neigh | 0.023574 | 0.023574 | 0.023574 | 0.0 | 0.38 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 2.53 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.29 Other | | 0.6049 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1357849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357849 -10.787509 -10.787509 3.6650402 -2.1229899 0.38042946 12.737681 -10.787509 0 1357900 -10.787588 -10.787588 -0.29023158 -0.13360047 -0.18023962 -0.55685465 -10.787588 0 1358000 -10.787591 -10.787591 -0.0055586696 -0.1344394 -0.046294119 0.16405751 -10.787591 0 1358100 -10.787591 -10.787591 0.05641841 0.017867777 0.14873986 0.0026475923 -10.787591 0 1358200 -10.787592 -10.787592 0.022399213 0.001187499 0.043770405 0.022239734 -10.787592 0 1358300 -10.787592 -10.787592 0.0031153789 0.015170148 -0.018703104 0.012879093 -10.787592 0 1358400 -10.787592 -10.787592 0.0049563324 0.0031442449 0.025120638 -0.013395885 -10.787592 0 1358500 -10.787592 -10.787592 -0.0051036047 -0.0066954161 -0.0068175981 -0.0017977999 -10.787592 0 1358600 -10.787592 -10.787592 -0.0013436894 -0.0019398536 -0.0017883356 -0.00030287902 -10.787592 0 1358700 -10.787592 -10.787592 0.002909835 0.0045219236 0.0035888649 0.00061871648 -10.787592 0 1358800 -10.787592 -10.787592 -0.00053076013 -0.00073864006 -0.00059534959 -0.00025829076 -10.787592 0 1358900 -10.787592 -10.787592 5.1297743e-05 6.3420018e-05 5.2829248e-05 3.7643962e-05 -10.787592 0 1358906 -10.787592 -10.787592 -1.5533745e-09 1.8349656e-08 -3.0168188e-08 7.158408e-09 -10.787592 0 Loop time of 6.37913 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7875087896 -10.7875916075 -10.7875916075 Force two-norm initial, final = 0.0347802 1.14263e-08 Force max component initial, final = 0.0335677 2.33025e-09 Final line search alpha, max atom move = 0.5 1.16513e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6351 | 5.6351 | 5.6351 | 0.0 | 88.34 Neigh | 0.0032651 | 0.0032651 | 0.0032651 | 0.0 | 0.05 Comm | 0.17236 | 0.17236 | 0.17236 | 0.0 | 2.70 Output | 0.019678 | 0.019678 | 0.019678 | 0.0 | 0.31 Modify | 0.03885 | 0.03885 | 0.03885 | 0.0 | 0.61 Other | | 0.5098 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1358906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358906 -10.786038 -10.786038 2.1877035 -1.2451956 0.19937981 7.6089262 -10.786038 0 1359000 -10.78607 -10.78607 -0.17335739 0.19121185 -0.55548848 -0.15579553 -10.78607 0 1359100 -10.78607 -10.78607 0.038562026 0.022121441 0.018060959 0.07550368 -10.78607 0 1359200 -10.78607 -10.78607 -0.0029504544 -0.00624454 0.00019016836 -0.0027969915 -10.78607 0 1359300 -10.78607 -10.78607 0.00058743259 0.0016886361 0.0014888854 -0.0014152238 -10.78607 0 1359400 -10.78607 -10.78607 0.0038667128 0.003788764 0.0038560529 0.0039553215 -10.78607 0 1359476 -10.78607 -10.78607 -0.00032579113 -0.00045168391 -0.00048422411 -4.1465362e-05 -10.78607 0 Loop time of 3.46151 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7860384804 -10.7860704532 -10.7860704532 Force two-norm initial, final = 0.0208065 1.78254e-06 Force max component initial, final = 0.0200556 1.27645e-06 Final line search alpha, max atom move = 1 1.27645e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0156 | 3.0156 | 3.0156 | 0.0 | 87.12 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.69 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 3.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.03 Other | | 0.2986 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1359476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359476 -10.785459 -10.785459 0.69584341 -0.56130179 0.02940203 2.61943 -10.785459 0 1359500 -10.785463 -10.785463 0.025699772 0.057851956 0.019521643 -0.00027428302 -10.785463 0 1359600 -10.785464 -10.785464 0.013176966 0.012071669 0.014485726 0.012973503 -10.785464 0 1359700 -10.785464 -10.785464 -0.0002196053 0.0029916816 -0.0099279483 0.0062774507 -10.785464 0 1359800 -10.785464 -10.785464 -0.0013253766 -0.0011396605 -0.00032712117 -0.002509348 -10.785464 0 1359811 -10.785464 -10.785464 0.00041628063 0.00069391345 0.00026280623 0.00029212222 -10.785464 0 Loop time of 2.03068 on 1 procs for 335 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 = -10.7854585543 -10.7854639381 -10.7854639381 Force two-norm initial, final = 0.00730435 2.19047e-06 Force max component initial, final = 0.00690509 1.82931e-06 Final line search alpha, max atom move = 1 1.82931e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 85.28 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Comm | 0.048714 | 0.048714 | 0.048714 | 0.0 | 2.40 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.03 Other | | 0.2483 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359811 -10.785783 -10.785783 -0.78186545 -0.079769593 -0.080447212 -2.1853795 -10.785783 0 1359900 -10.785785 -10.785785 0.073553276 0.078928525 0.047570573 0.09416073 -10.785785 0 1360000 -10.785785 -10.785785 0.0052606786 0.043482457 0.0087663945 -0.036466816 -10.785785 0 1360100 -10.785785 -10.785785 -0.033935144 -0.046616717 -0.022614791 -0.032573924 -10.785785 0 1360200 -10.785785 -10.785785 0.0014118161 0.023506789 -0.0036340916 -0.015637249 -10.785785 0 1360300 -10.785785 -10.785785 0.00066673286 0.0027422225 -0.0011578235 0.00041579953 -10.785785 0 1360400 -10.785785 -10.785785 -8.6358524e-06 4.1163387e-07 -1.9586142e-05 -6.7330493e-06 -10.785785 0 1360500 -10.785785 -10.785785 6.3080876e-06 3.5745721e-06 7.1865269e-07 1.4631038e-05 -10.785785 0 1360518 -10.785785 -10.785785 -4.9974834e-08 -2.3246653e-08 -1.2066196e-07 -6.0158919e-09 -10.785785 0 Loop time of 4.21771 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7857825421 -10.7857852012 -10.7857852012 Force two-norm initial, final = 0.00588377 5.80172e-09 Force max component initial, final = 0.00576111 1.33515e-09 Final line search alpha, max atom move = 0.5 6.67577e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6569 | 3.6569 | 3.6569 | 0.0 | 86.70 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.03 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 2.53 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.03 Other | | 0.4515 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360518 -10.787 -10.787 -2.1140958 0.54391467 -0.1776777 -6.7085243 -10.787 0 1360600 -10.787022 -10.787022 0.019716705 0.16819082 -0.15142975 0.042389045 -10.787022 0 1360700 -10.787022 -10.787022 0.016590085 0.013010703 0.016714953 0.020044599 -10.787022 0 1360800 -10.787022 -10.787022 -0.0022491154 -0.0022085628 -0.0013752249 -0.0031635586 -10.787022 0 1360900 -10.787022 -10.787022 0.0012000251 0.0045529755 -0.0020966714 0.0011437711 -10.787022 0 1361000 -10.787022 -10.787022 -0.00044007924 0.0002603399 -0.00084500219 -0.00073557542 -10.787022 0 1361100 -10.787022 -10.787022 -4.7821059e-05 -7.0904732e-05 -2.239326e-05 -5.0165185e-05 -10.787022 0 1361200 -10.787022 -10.787022 2.8253369e-07 -2.5212794e-06 4.5112686e-06 -1.1423882e-06 -10.787022 0 1361228 -10.787022 -10.787022 -2.1845212e-09 1.6342347e-07 -1.9333466e-08 -1.5064357e-07 -10.787022 0 Loop time of 4.24484 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 = -10.7870001098 -10.7870224312 -10.7870224312 Force two-norm initial, final = 0.0180881 1.3381e-09 Force max component initial, final = 0.0176844 4.30755e-10 Final line search alpha, max atom move = 1 4.30755e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6788 | 3.6788 | 3.6788 | 0.0 | 86.67 Neigh | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.03 Comm | 0.16405 | 0.16405 | 0.16405 | 0.0 | 3.86 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.03 Other | | 0.3993 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361228 -10.78909 -10.78909 -3.3190219 1.3460523 -0.29503643 -11.008081 -10.78909 0 1361300 -10.789148 -10.789148 -0.052002446 -0.072741554 -0.78725853 0.70399274 -10.789148 0 1361400 -10.789151 -10.789151 -0.030962422 0.013912926 -0.13780863 0.031008443 -10.789151 0 1361500 -10.789152 -10.789152 0.0047925566 -0.047234588 0.050126508 0.01148575 -10.789152 0 1361600 -10.789152 -10.789152 0.0028896684 0.002550528 0.0041464302 0.0019720469 -10.789152 0 1361700 -10.789152 -10.789152 0.00088741867 0.0019960503 0.00030142471 0.00036478104 -10.789152 0 1361800 -10.789152 -10.789152 -5.5958297e-05 -0.00016956732 -0.00016910056 0.00017079299 -10.789152 0 1361811 -10.789152 -10.789152 -6.3729178e-07 2.204348e-05 -2.7061998e-05 3.1066427e-06 -10.789152 0 Loop time of 3.49145 on 1 procs for 583 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 = -10.7890897583 -10.7891521155 -10.7891521155 Force two-norm initial, final = 0.0298281 1.45011e-07 Force max component initial, final = 0.0290155 7.13199e-08 Final line search alpha, max atom move = 1 7.13199e-08 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0242 | 3.0242 | 3.0242 | 0.0 | 86.62 Neigh | 0.044128 | 0.044128 | 0.044128 | 0.0 | 1.26 Comm | 0.082039 | 0.082039 | 0.082039 | 0.0 | 2.35 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.03 Other | | 0.3397 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361811 -10.792046 -10.792046 -4.4241603 2.3722552 -0.41961783 -15.225118 -10.792046 0 1361900 -10.792168 -10.792168 0.31277854 0.99741384 0.087826386 -0.1469046 -10.792168 0 1362000 -10.792169 -10.792169 0.021135046 -0.00012604395 0.046057804 0.017473378 -10.792169 0 1362100 -10.792169 -10.792169 0.044325946 0.06777734 0.016724876 0.048475621 -10.792169 0 1362200 -10.792169 -10.792169 0.0016873435 0.001181225 0.00095976951 0.0029210361 -10.792169 0 1362300 -10.792169 -10.792169 0.00050884477 0.00067579803 0.00070708456 0.00014365173 -10.792169 0 1362353 -10.792169 -10.792169 -0.00015039942 -0.00016854023 -0.00011153928 -0.00017111875 -10.792169 0 Loop time of 3.27603 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 = -10.7920464955 -10.7921688007 -10.7921688007 Force two-norm initial, final = 0.041448 8.00659e-07 Force max component initial, final = 0.0401241 4.50968e-07 Final line search alpha, max atom move = 1 4.50968e-07 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8025 | 2.8025 | 2.8025 | 0.0 | 85.54 Neigh | 0.067594 | 0.067594 | 0.067594 | 0.0 | 2.06 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.59 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.2871 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1362353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362353 -10.795894 -10.795894 -5.7893808 2.9746265 -0.73534534 -19.607423 -10.795894 0 1362400 -10.796092 -10.796092 -0.072362867 -0.13008493 0.094106717 -0.18111039 -10.796092 0 1362500 -10.796099 -10.796099 0.18044772 0.15558359 -0.020492351 0.40625192 -10.796099 0 1362600 -10.796099 -10.796099 0.11978067 0.035787993 0.25959209 0.063961936 -10.796099 0 1362700 -10.7961 -10.7961 0.051091364 -0.02540485 0.0051889271 0.17349002 -10.7961 0 1362800 -10.7961 -10.7961 0.0042196804 0.0080010081 -0.016601433 0.021259466 -10.7961 0 1362900 -10.7961 -10.7961 -0.0045174047 -0.0053974185 -0.0057635732 -0.0023912223 -10.7961 0 1363000 -10.7961 -10.7961 -0.0005088229 0.00080960156 0.0012570071 -0.0035930774 -10.7961 0 1363100 -10.7961 -10.7961 -0.00057694151 -0.00076763222 -0.00086823471 -9.4957584e-05 -10.7961 0 1363200 -10.7961 -10.7961 -0.00032076301 -0.0005457279 -0.00035424076 -6.2320351e-05 -10.7961 0 1363300 -10.7961 -10.7961 -0.00018414373 -0.00033918136 0.00017002136 -0.00038327121 -10.7961 0 1363400 -10.7961 -10.7961 -4.2750661e-05 7.3161334e-05 -3.8850212e-05 -0.00016256311 -10.7961 0 1363417 -10.7961 -10.7961 2.0457324e-05 6.9146127e-05 2.7679015e-05 -3.5453169e-05 -10.7961 0 Loop time of 6.40001 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 = -10.7958938364 -10.7960997038 -10.7960997038 Force two-norm initial, final = 0.0533525 2.20141e-07 Force max component initial, final = 0.0516612 1.8212e-07 Final line search alpha, max atom move = 1 1.8212e-07 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4529 | 5.4529 | 5.4529 | 0.0 | 85.20 Neigh | 0.04959 | 0.04959 | 0.04959 | 0.0 | 0.77 Comm | 0.25833 | 0.25833 | 0.25833 | 0.0 | 4.04 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.03 Other | | 0.6367 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1363417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363417 -10.80068 -10.80068 -7.3293955 3.1195998 -1.1360627 -23.971723 -10.80068 0 1363500 -10.80099 -10.80099 -0.38640969 0.38221501 -0.14065481 -1.4007893 -10.80099 0 1363600 -10.800991 -10.800991 0.033888193 0.11733586 0.060380797 -0.076052074 -10.800991 0 1363700 -10.800991 -10.800991 0.016734277 0.047844525 0.0085895164 -0.0062312098 -10.800991 0 1363800 -10.800991 -10.800991 -0.0057195028 -0.0073478041 0.0025884786 -0.012399183 -10.800991 0 1363900 -10.800991 -10.800991 0.0095824291 0.012271304 0.009372638 0.0071033456 -10.800991 0 1364000 -10.800991 -10.800991 -0.0018788527 -0.0085308633 -0.0029915761 0.0058858812 -10.800991 0 1364100 -10.800991 -10.800991 -0.0016032404 0.0013456185 -0.0026009607 -0.0035543791 -10.800991 0 1364200 -10.800991 -10.800991 -1.3350956e-05 -0.00016520864 9.3225438e-05 3.1930337e-05 -10.800991 0 1364300 -10.800991 -10.800991 -1.9192089e-05 2.9988131e-06 -3.6188278e-05 -2.4386803e-05 -10.800991 0 1364311 -10.800991 -10.800991 -6.7877819e-06 9.4054419e-06 -2.2457378e-05 -7.3114096e-06 -10.800991 0 Loop time of 5.41568 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8006802376 -10.800991404 -10.800991404 Force two-norm initial, final = 0.0650495 6.71817e-08 Force max component initial, final = 0.063141 5.91331e-08 Final line search alpha, max atom move = 1 5.91331e-08 Iterations, force evaluations = 894 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4468 | 4.4468 | 4.4468 | 0.0 | 82.11 Neigh | 0.095535 | 0.095535 | 0.095535 | 0.0 | 1.76 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 3.09 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.03 Other | | 0.7038 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1364311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364311 -10.806417 -10.806417 -8.6116704 3.236884 -1.2786413 -27.793254 -10.806417 0 1364400 -10.806816 -10.806816 0.55933802 0.41530514 -0.32200677 1.5847157 -10.806816 0 1364500 -10.806832 -10.806832 -0.57762286 -0.013193599 -0.85363056 -0.86604442 -10.806832 0 1364600 -10.806836 -10.806836 0.043853811 0.018164222 -0.27344721 0.38684442 -10.806836 0 1364700 -10.80684 -10.80684 -0.082633702 -0.10264889 -0.092209406 -0.053042813 -10.80684 0 1364800 -10.80684 -10.80684 -0.0061024022 -0.0070387989 -0.0077680489 -0.0035003589 -10.80684 0 1364900 -10.80684 -10.80684 -0.0012142271 0.0015226031 -0.00011244942 -0.0050528351 -10.80684 0 1365000 -10.80684 -10.80684 2.5610385e-05 3.6345216e-05 4.5507789e-05 -5.0218492e-06 -10.80684 0 Loop time of 4.19417 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 = -10.8064169627 -10.8068400207 -10.8068400207 Force two-norm initial, final = 0.075286 3.64941e-07 Force max component initial, final = 0.0731792 1.19777e-07 Final line search alpha, max atom move = 1 1.19777e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6325 | 3.6325 | 3.6325 | 0.0 | 86.61 Neigh | 0.088837 | 0.088837 | 0.088837 | 0.0 | 2.12 Comm | 0.086487 | 0.086487 | 0.086487 | 0.0 | 2.06 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.03 Other | | 0.3848 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1365000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365000 -10.813003 -10.813003 -9.5588965 3.1291505 -1.1833654 -30.622475 -10.813003 0 1365100 -10.813521 -10.813521 0.037733775 0.03776245 -0.81211019 0.88754906 -10.813521 0 1365200 -10.813524 -10.813524 0.004074763 -0.13477644 0.13252278 0.014477951 -10.813524 0 1365300 -10.813525 -10.813525 0.0024538212 -0.0069725084 -0.028096812 0.042430784 -10.813525 0 1365400 -10.813525 -10.813525 0.0016185915 -0.0012518206 0.0074551389 -0.0013475439 -10.813525 0 1365500 -10.813525 -10.813525 0.0019462455 0.0010979387 0.003599499 0.0011412987 -10.813525 0 1365600 -10.813525 -10.813525 0.00025579057 0.00039261405 5.2170304e-05 0.00032258734 -10.813525 0 1365700 -10.813525 -10.813525 -6.3504523e-06 -3.886996e-06 -6.0299596e-05 4.5135235e-05 -10.813525 0 1365746 -10.813525 -10.813525 -1.7259729e-06 -2.0396831e-06 -1.7965204e-06 -1.3417153e-06 -10.813525 0 Loop time of 4.58834 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8130028539 -10.8135246204 -10.8135246204 Force two-norm initial, final = 0.0828181 9.66734e-09 Force max component initial, final = 0.0805935 5.36505e-09 Final line search alpha, max atom move = 0.5 2.68252e-09 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.063 | 4.063 | 4.063 | 0.0 | 88.55 Neigh | 0.10091 | 0.10091 | 0.10091 | 0.0 | 2.20 Comm | 0.085312 | 0.085312 | 0.085312 | 0.0 | 1.86 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.03 Other | | 0.3375 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1365746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365746 -10.820196 -10.820196 -9.9695325 3.0729187 -0.93949734 -32.042019 -10.820196 0 1365800 -10.820756 -10.820756 -1.8034422 -5.8028615 -1.3760522 1.7685872 -10.820756 0 1365900 -10.820777 -10.820777 0.17226954 0.30779553 0.20402458 0.0049885222 -10.820777 0 1366000 -10.820779 -10.820779 -0.12629525 -0.20754877 -0.22673429 0.055397302 -10.820779 0 1366100 -10.820779 -10.820779 -0.14752519 -0.14829989 -0.15390936 -0.14036633 -10.820779 0 1366200 -10.820779 -10.820779 0.01530388 3.1337606e-05 0.022978715 0.022901587 -10.820779 0 1366300 -10.820779 -10.820779 -0.012280929 -0.011746492 -0.043107532 0.018011236 -10.820779 0 1366400 -10.820779 -10.820779 -0.0018827183 -0.0013676503 7.9826752e-05 -0.0043603315 -10.820779 0 1366500 -10.820779 -10.820779 -0.00068243471 0.0006316978 -0.00047078974 -0.0022082122 -10.820779 0 1366600 -10.820779 -10.820779 -2.3666085e-06 1.4757267e-06 1.4638532e-05 -2.3214085e-05 -10.820779 0 1366700 -10.820779 -10.820779 -1.4760935e-08 -5.0773729e-08 3.4371777e-08 -2.7880854e-08 -10.820779 0 1366720 -10.820779 -10.820779 -7.283469e-09 4.0086174e-09 -1.2309315e-08 -1.354971e-08 -10.820779 0 Loop time of 5.98341 on 1 procs for 974 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 = -10.8201963894 -10.8207786879 -10.8207786879 Force two-norm initial, final = 0.0866121 5.11244e-11 Force max component initial, final = 0.0842901 3.56462e-11 Final line search alpha, max atom move = 1 3.56462e-11 Iterations, force evaluations = 974 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0238 | 5.0238 | 5.0238 | 0.0 | 83.96 Neigh | 0.1583 | 0.1583 | 0.1583 | 0.0 | 2.65 Comm | 0.28972 | 0.28972 | 0.28972 | 0.0 | 4.84 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.03 Other | | 0.5093 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1366720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366720 -10.827589 -10.827589 -9.8570477 2.6940264 -0.57614011 -31.689029 -10.827589 0 1366800 -10.828153 -10.828153 0.020350249 0.30529157 -0.54478816 0.30054733 -10.828153 0 1366900 -10.828158 -10.828158 -0.17961955 -0.22710003 -0.12090999 -0.19084864 -10.828158 0 1367000 -10.828161 -10.828161 0.081269665 -0.14523442 0.11568598 0.27335743 -10.828161 0 1367100 -10.828167 -10.828167 -0.36167166 -0.60773086 -0.57688241 0.099598283 -10.828167 0 1367200 -10.828168 -10.828168 0.13076738 0.16905764 0.1866719 0.036572601 -10.828168 0 1367300 -10.828168 -10.828168 -0.032854972 -0.055324436 -0.052677441 0.0094369627 -10.828168 0 1367400 -10.828168 -10.828168 0.070207206 0.10645117 0.12188588 -0.017715429 -10.828168 0 1367500 -10.828168 -10.828168 0.00026048252 -0.0029534518 -0.00079436823 0.0045292676 -10.828168 0 1367600 -10.828168 -10.828168 0.0031294507 -0.00097062265 0.0014668172 0.0088921576 -10.828168 0 1367700 -10.828168 -10.828168 0.0092373004 0.0044759766 0.0069871436 0.016248781 -10.828168 0 1367800 -10.828168 -10.828168 -0.00036563492 0.001301342 -0.0011395409 -0.0012587058 -10.828168 0 1367892 -10.828168 -10.828168 6.9056657e-07 -8.6066014e-07 -1.691681e-07 3.1015279e-06 -10.828168 0 Loop time of 7.04343 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8275886864 -10.8281682295 -10.8281682295 Force two-norm initial, final = 0.0855938 2.13917e-07 Force max component initial, final = 0.0833223 4.61559e-08 Final line search alpha, max atom move = 0.5 2.3078e-08 Iterations, force evaluations = 1172 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2005 | 6.2005 | 6.2005 | 0.0 | 88.03 Neigh | 0.17765 | 0.17765 | 0.17765 | 0.0 | 2.52 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.71 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.03 Other | | 0.542 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 43 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 : 1367892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367892 -10.83457 -10.83457 -9.098719 1.7151966 -0.012487074 -28.998866 -10.83457 0 1367900 -10.834905 -10.834905 3.8399322 4.6675735 4.8229145 2.0293086 -10.834905 0 1368000 -10.835047 -10.835047 0.10203942 0.5521414 -0.6162966 0.37027347 -10.835047 0 1368100 -10.835059 -10.835059 -0.30278476 -0.87187752 0.18866439 -0.22514113 -10.835059 0 1368200 -10.835061 -10.835061 -0.084476008 0.21389339 -0.222654 -0.24466741 -10.835061 0 1368300 -10.835062 -10.835062 -0.085727487 -0.024698093 -0.099303379 -0.13318099 -10.835062 0 1368400 -10.835062 -10.835062 -0.055334302 0.0042701701 -0.10821233 -0.062060743 -10.835062 0 1368500 -10.835062 -10.835062 -0.017922761 0.015512433 -0.061038655 -0.0082420626 -10.835062 0 1368600 -10.835062 -10.835062 -0.00087072049 -0.0010045169 -0.001069736 -0.00053790858 -10.835062 0 1368700 -10.835062 -10.835062 0.00012316995 0.00020924021 4.6218059e-05 0.0001140516 -10.835062 0 1368800 -10.835062 -10.835062 7.1587942e-06 9.8779796e-06 4.1733062e-06 7.4250967e-06 -10.835062 0 1368832 -10.835062 -10.835062 -7.1941555e-06 -7.2538243e-06 -6.8220189e-06 -7.5066231e-06 -10.835062 0 Loop time of 5.6672 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8345697288 -10.8350624058 -10.8350624058 Force two-norm initial, final = 0.0782156 3.31651e-08 Force max component initial, final = 0.0762149 1.97308e-08 Final line search alpha, max atom move = 1 1.97308e-08 Iterations, force evaluations = 940 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9331 | 4.9331 | 4.9331 | 0.0 | 87.05 Neigh | 0.094025 | 0.094025 | 0.094025 | 0.0 | 1.66 Comm | 0.20179 | 0.20179 | 0.20179 | 0.0 | 3.56 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.03 Other | | 0.4362 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368832 -10.840359 -10.840359 -7.571293 0.14924873 0.72758756 -23.590715 -10.840359 0 1368900 -10.840678 -10.840678 0.64725405 0.041136521 -0.27307383 2.1736995 -10.840678 0 1369000 -10.840687 -10.840687 -0.092427251 -0.26134732 -0.024811307 0.0088768751 -10.840687 0 1369100 -10.840688 -10.840688 -0.034634673 0.10046353 -0.21608272 0.011715174 -10.840688 0 1369200 -10.840688 -10.840688 -0.15255468 -0.12060707 -0.36387461 0.026817642 -10.840688 0 1369300 -10.840688 -10.840688 -0.0019200067 0.0037430818 -0.016897682 0.0073945805 -10.840688 0 1369366 -10.840688 -10.840688 6.5863282e-06 -0.0011151481 0.00053578236 0.00059912468 -10.840688 0 Loop time of 3.27861 on 1 procs for 534 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 = -10.8403591713 -10.8406880668 -10.8406880668 Force two-norm initial, final = 0.0635816 3.62154e-06 Force max component initial, final = 0.0619769 2.92847e-06 Final line search alpha, max atom move = 1 2.92847e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7891 | 2.7891 | 2.7891 | 0.0 | 85.07 Neigh | 0.051458 | 0.051458 | 0.051458 | 0.0 | 1.57 Comm | 0.18329 | 0.18329 | 0.18329 | 0.0 | 5.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.021398 | 0.021398 | 0.021398 | 0.0 | 0.65 Other | | 0.2332 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1369366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369366 -10.844143 -10.844143 -5.0323961 -1.655433 1.8161443 -15.257899 -10.844143 0 1369400 -10.844275 -10.844275 1.3653292 1.9818112 0.11853022 1.9956461 -10.844275 0 1369500 -10.844281 -10.844281 -0.021164877 -0.030536218 -0.096240126 0.063281713 -10.844281 0 1369600 -10.844282 -10.844282 0.04151737 0.097395851 0.025583936 0.0015723216 -10.844282 0 1369700 -10.844282 -10.844282 0.085285231 0.12051104 0.027969702 0.10737495 -10.844282 0 1369800 -10.844283 -10.844283 0.01168689 0.024684406 -0.0020019596 0.012378223 -10.844283 0 1369900 -10.844283 -10.844283 0.00024327383 -0.0020432402 0.0043191168 -0.0015460551 -10.844283 0 1370000 -10.844283 -10.844283 0.00010922193 -0.00012451982 0.00021646198 0.00023572365 -10.844283 0 1370089 -10.844283 -10.844283 1.1696917e-07 -6.452709e-07 -7.6669775e-07 1.7628762e-06 -10.844283 0 Loop time of 4.36108 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8441428923 -10.8442827578 -10.8442827578 Force two-norm initial, final = 0.0416417 1.11338e-08 Force max component initial, final = 0.0400726 4.6302e-09 Final line search alpha, max atom move = 0.5 2.3151e-09 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6676 | 3.6676 | 3.6676 | 0.0 | 84.10 Neigh | 0.028862 | 0.028862 | 0.028862 | 0.0 | 0.66 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 2.38 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.5593 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1370089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370089 -10.845329 -10.845329 -1.6528244 -3.4712363 3.1699855 -4.6572223 -10.845329 0 1370100 -10.845344 -10.845344 -0.29043951 1.088821 -1.4073578 -0.55278164 -10.845344 0 1370200 -10.845348 -10.845348 0.041614114 -0.0014182947 0.04680809 0.079452546 -10.845348 0 1370300 -10.845348 -10.845348 0.0094450359 -0.0063720601 0.010027234 0.024679934 -10.845348 0 1370400 -10.845348 -10.845348 3.1323363e-05 4.2636728e-05 5.2249133e-05 -9.1577121e-07 -10.845348 0 1370447 -10.845348 -10.845348 2.4047432e-07 -5.2354109e-06 -1.1600915e-06 7.1169254e-06 -10.845348 0 Loop time of 2.16205 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8453286755 -10.8453476398 -10.8453476398 Force two-norm initial, final = 0.0177133 1.17082e-07 Force max component initial, final = 0.0122291 3.56589e-08 Final line search alpha, max atom move = 0.5 1.78295e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 86.30 Neigh | 0.023629 | 0.023629 | 0.023629 | 0.0 | 1.09 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 1.54 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.03 Other | | 0.2385 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1370447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370447 -10.84385 -10.84385 1.9334816 -5.0466833 4.4761012 6.3710269 -10.84385 0 1370500 -10.843877 -10.843877 0.0069777151 0.078170727 0.0018442213 -0.059081803 -10.843877 0 1370600 -10.843878 -10.843878 -0.0020369728 -0.0027934138 -0.02948516 0.026167655 -10.843878 0 1370700 -10.843878 -10.843878 0.0048469546 0.0023645123 0.010926737 0.0012496143 -10.843878 0 1370800 -10.843878 -10.843878 -5.9933751e-07 -0.00039495317 0.00039670924 -3.5540804e-06 -10.843878 0 1370900 -10.843878 -10.843878 1.3893463e-05 1.0466513e-05 4.4628673e-05 -1.3414798e-05 -10.843878 0 1371000 -10.843878 -10.843878 1.3937349e-06 1.6683249e-06 1.3030978e-06 1.2097819e-06 -10.843878 0 1371100 -10.843878 -10.843878 3.670809e-09 2.1943152e-09 -1.17994e-08 2.0617512e-08 -10.843878 0 1371154 -10.843878 -10.843878 1.9777354e-10 1.9526601e-10 1.9726708e-10 2.0078753e-10 -10.843878 0 Loop time of 4.21514 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438500531 -10.8438777584 -10.8438777584 Force two-norm initial, final = 0.0247106 1.11719e-12 Force max component initial, final = 0.0167282 5.27185e-13 Final line search alpha, max atom move = 0.5 2.63592e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5321 | 3.5321 | 3.5321 | 0.0 | 83.80 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.51 Comm | 0.16377 | 0.16377 | 0.16377 | 0.0 | 3.89 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.52 Other | | 0.4758 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371154 -10.840227 -10.840227 4.9805174 -6.1318128 5.4046696 15.668695 -10.840227 0 1371200 -10.840355 -10.840355 0.0066129916 -0.015566907 0.026749104 0.0086567775 -10.840355 0 1371300 -10.84036 -10.84036 -0.17529908 -0.25789405 -0.12628889 -0.1417143 -10.84036 0 1371400 -10.84036 -10.84036 -0.061212439 -0.10223103 -0.026780141 -0.054626144 -10.84036 0 1371500 -10.84036 -10.84036 -0.0090497682 -0.062257585 0.041035942 -0.0059276612 -10.84036 0 1371600 -10.84036 -10.84036 -0.0061266601 -0.0039620412 -0.0029057499 -0.011512189 -10.84036 0 1371700 -10.84036 -10.84036 -0.00017704614 0.0012407095 0.0014417692 -0.0032136171 -10.84036 0 1371800 -10.84036 -10.84036 0.003377984 0.0044684247 0.0036917861 0.0019737412 -10.84036 0 1371900 -10.84036 -10.84036 7.8613585e-06 0.00016265015 -0.00035432778 0.00021526171 -10.84036 0 1372000 -10.84036 -10.84036 -1.5890992e-06 -2.7787428e-06 -2.6671884e-05 2.4683329e-05 -10.84036 0 1372100 -10.84036 -10.84036 1.7679649e-07 3.2816066e-07 -2.8237603e-07 4.8460484e-07 -10.84036 0 1372161 -10.84036 -10.84036 4.4986684e-08 1.6090905e-07 -2.6113056e-08 1.640622e-10 -10.84036 0 Loop time of 6.02547 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8402267144 -10.8403601181 -10.8403601181 Force two-norm initial, final = 0.047351 4.29705e-10 Force max component initial, final = 0.0411438 4.22684e-10 Final line search alpha, max atom move = 1 4.22684e-10 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.015 | 5.015 | 5.015 | 0.0 | 83.23 Neigh | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 0.05 Comm | 0.19904 | 0.19904 | 0.19904 | 0.0 | 3.30 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.03 Other | | 0.8059 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1372161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372161 -10.835297 -10.835297 7.0255603 -6.6040693 5.7670795 21.913671 -10.835297 0 1372200 -10.835533 -10.835533 0.18109283 0.25267788 0.08085789 0.20974271 -10.835533 0 1372300 -10.835546 -10.835546 0.027557326 0.0020966586 0.060618181 0.019957139 -10.835546 0 1372400 -10.835546 -10.835546 -0.0045707388 -0.010603878 0.0031297435 -0.0062380819 -10.835546 0 1372500 -10.835546 -10.835546 -6.3688328e-06 -0.0050245889 0.0052510843 -0.00024560186 -10.835546 0 1372600 -10.835546 -10.835546 -0.0017324954 -0.0020846043 -0.0014565527 -0.0016563291 -10.835546 0 1372700 -10.835546 -10.835546 -6.3990563e-05 -8.7368912e-05 -3.9405041e-05 -6.5197735e-05 -10.835546 0 1372800 -10.835546 -10.835546 -1.0084558e-06 -1.1897026e-06 -1.3469931e-06 -4.8867178e-07 -10.835546 0 1372867 -10.835546 -10.835546 -1.1160927e-10 4.6819297e-11 -7.7128331e-10 3.896362e-10 -10.835546 0 Loop time of 4.23274 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8352967498 -10.8355462525 -10.8355462525 Force two-norm initial, final = 0.0633466 1.82477e-10 Force max component initial, final = 0.0575529 4.00477e-11 Final line search alpha, max atom move = 0.5 2.00239e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5972 | 3.5972 | 3.5972 | 0.0 | 84.99 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 0.63 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 3.39 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.03 Other | | 0.4636 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1372867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372867 -10.83953 -10.83953 -5.5359127 -0.79727708 1.7603656 -17.570827 -10.83953 0 1372900 -10.839677 -10.839677 -0.35978213 -2.057041 -1.6906805 2.6683751 -10.839677 0 1373000 -10.839699 -10.839699 -0.022872884 0.51560644 -0.025457208 -0.55876789 -10.839699 0 1373100 -10.839704 -10.839704 0.0069510646 0.10130041 0.24491463 -0.32536184 -10.839704 0 1373200 -10.839705 -10.839705 -0.23715033 -0.18648692 -0.24716919 -0.27779489 -10.839705 0 1373300 -10.839705 -10.839705 -0.010985543 -0.014684243 -0.0056380839 -0.012634304 -10.839705 0 1373400 -10.839705 -10.839705 -0.0015262649 -0.0020623392 -0.0035083131 0.00099185759 -10.839705 0 1373500 -10.839705 -10.839705 9.1356548e-05 0.00058979372 -0.00047086004 0.00015513597 -10.839705 0 1373583 -10.839705 -10.839705 4.2676069e-06 -2.0284721e-06 1.5692651e-05 -8.6135874e-07 -10.839705 0 Loop time of 4.37179 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8395302098 -10.8397050663 -10.8397050663 Force two-norm initial, final = 0.0475727 9.41825e-08 Force max component initial, final = 0.0461593 4.12134e-08 Final line search alpha, max atom move = 0.5 2.06067e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6934 | 3.6934 | 3.6934 | 0.0 | 84.48 Neigh | 0.079281 | 0.079281 | 0.079281 | 0.0 | 1.81 Comm | 0.21031 | 0.21031 | 0.21031 | 0.0 | 4.81 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.03 Other | | 0.3871 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373583 -10.834491 -10.834491 7.2501803 -7.4091626 6.5326143 22.627089 -10.834491 0 1373600 -10.834719 -10.834719 -0.42240155 -1.2768605 1.72613 -1.7164741 -10.834719 0 1373700 -10.834754 -10.834754 0.18618316 -0.011547384 0.010105472 0.5599914 -10.834754 0 1373800 -10.834755 -10.834755 -0.077721451 -0.089722785 -0.087734614 -0.055706953 -10.834755 0 1373900 -10.834755 -10.834755 0.036029374 0.095754609 0.10048905 -0.088155536 -10.834755 0 1374000 -10.834755 -10.834755 0.0026177364 0.002648853 0.01219433 -0.0069899736 -10.834755 0 1374100 -10.834755 -10.834755 0.00012321107 -0.0012861665 0.0011894299 0.00046636981 -10.834755 0 1374200 -10.834755 -10.834755 4.2336857e-05 -0.00021900511 1.235699e-05 0.00033365869 -10.834755 0 1374287 -10.834755 -10.834755 1.7354714e-06 -2.2384719e-06 4.6944299e-06 2.7504563e-06 -10.834755 0 Loop time of 4.2644 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8344910289 -10.8347550991 -10.8347550991 Force two-norm initial, final = 0.066222 6.96452e-08 Force max component initial, final = 0.0594289 1.89487e-08 Final line search alpha, max atom move = 0.5 9.47435e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6908 | 3.6908 | 3.6908 | 0.0 | 86.55 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.60 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 2.80 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.03 Other | | 0.427 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1374287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374287 -10.82943 -10.82943 7.3755655 -7.2671616 5.8296051 23.564253 -10.82943 0 1374300 -10.829654 -10.829654 2.6353616 2.0518929 3.4675242 2.3866677 -10.829654 0 1374400 -10.829705 -10.829705 -0.54542515 -0.96698134 -0.78732619 0.11803207 -10.829705 0 1374500 -10.829709 -10.829709 -0.05284931 0.37609092 -0.18786423 -0.34677462 -10.829709 0 1374600 -10.829709 -10.829709 0.11217044 -0.13566739 0.22335448 0.24882422 -10.829709 0 1374700 -10.82971 -10.82971 0.063699904 0.051046316 0.11040943 0.029643964 -10.82971 0 1374800 -10.82971 -10.82971 -0.0059615668 -0.0075557694 -0.00052966157 -0.0097992695 -10.82971 0 1374900 -10.82971 -10.82971 -3.9131518e-05 3.3853951e-06 0.00023208022 -0.00035286017 -10.82971 0 1374993 -10.82971 -10.82971 -3.9844446e-08 4.5063253e-08 -5.8504594e-07 4.2044935e-07 -10.82971 0 Loop time of 4.28202 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8294298261 -10.8297099798 -10.8297099798 Force two-norm initial, final = 0.0679839 2.75607e-07 Force max component initial, final = 0.0619072 5.54513e-08 Final line search alpha, max atom move = 0.5 2.77256e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6708 | 3.6708 | 3.6708 | 0.0 | 85.73 Neigh | 0.043091 | 0.043091 | 0.043091 | 0.0 | 1.01 Comm | 0.062132 | 0.062132 | 0.062132 | 0.0 | 1.45 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.03 Other | | 0.5044 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1374993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374993 -10.824824 -10.824824 6.914344 -6.3484271 4.9599821 22.131477 -10.824824 0 1375000 -10.82499 -10.82499 1.2068533 1.0816077 0.56551506 1.9734373 -10.82499 0 1375100 -10.825068 -10.825068 0.099204264 -0.021429092 0.045070452 0.27397143 -10.825068 0 1375200 -10.82507 -10.82507 0.041927548 0.015015948 -0.0049368351 0.11570353 -10.82507 0 1375300 -10.82507 -10.82507 0.049005823 -0.0053346697 0.0010530348 0.1512991 -10.82507 0 1375400 -10.82507 -10.82507 0.020049597 0.021438238 0.021108809 0.017601745 -10.82507 0 1375500 -10.82507 -10.82507 -0.0011640276 -0.0027215962 -0.0026716873 0.0019012008 -10.82507 0 1375563 -10.82507 -10.82507 -0.00051240744 -0.00042210926 -0.00042327645 -0.00069183662 -10.82507 0 Loop time of 3.45901 on 1 procs for 570 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 = -10.8248242634 -10.8250696109 -10.8250696109 Force two-norm initial, final = 0.0632087 2.51899e-06 Force max component initial, final = 0.0581599 1.818e-06 Final line search alpha, max atom move = 1 1.818e-06 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8622 | 2.8622 | 2.8622 | 0.0 | 82.75 Neigh | 0.068669 | 0.068669 | 0.068669 | 0.0 | 1.99 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 3.19 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.62 Other | | 0.3961 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1375563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375563 -10.820976 -10.820976 5.8990574 -5.2626775 3.9632611 18.996589 -10.820976 0 1375600 -10.821149 -10.821149 -1.2026064 2.3140006 -5.5991862 -0.32263345 -10.821149 0 1375700 -10.821157 -10.821157 -0.01497314 -0.018031299 -0.030470376 0.0035822554 -10.821157 0 1375800 -10.821157 -10.821157 -0.0029394367 -0.010043016 -0.0026064438 0.0038311502 -10.821157 0 1375900 -10.821157 -10.821157 -0.00089484296 -0.0013437962 -0.0032440766 0.0019033439 -10.821157 0 1376000 -10.821157 -10.821157 -0.00072028175 -0.0024907309 9.6912714e-05 0.00023297293 -10.821157 0 1376100 -10.821157 -10.821157 -0.00026120199 9.9180054e-05 -0.00049296892 -0.00038981711 -10.821157 0 1376159 -10.821157 -10.821157 0.00012372238 -1.7289349e-05 0.00042266335 -3.420687e-05 -10.821157 0 Loop time of 3.60644 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8209756845 -10.8211572801 -10.8211572801 Force two-norm initial, final = 0.0539773 1.15814e-06 Force max component initial, final = 0.0499357 1.11126e-06 Final line search alpha, max atom move = 1 1.11126e-06 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0321 | 3.0321 | 3.0321 | 0.0 | 84.08 Neigh | 0.066504 | 0.066504 | 0.066504 | 0.0 | 1.84 Comm | 0.082744 | 0.082744 | 0.082744 | 0.0 | 2.29 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.4237 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1376159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376159 -10.818041 -10.818041 4.5969587 -3.9935775 2.9450613 14.839392 -10.818041 0 1376200 -10.81815 -10.81815 -0.008830285 0.080525489 -1.8861541 1.7791377 -10.81815 0 1376300 -10.818154 -10.818154 -0.12012619 -0.10173125 -0.029235468 -0.22941186 -10.818154 0 1376400 -10.818154 -10.818154 0.00058962332 -0.00091346224 -0.0018927715 0.0045751037 -10.818154 0 1376500 -10.818154 -10.818154 -0.0017179046 -0.0019799075 0.00012112225 -0.0032949287 -10.818154 0 1376525 -10.818154 -10.818154 7.0661852e-07 -1.4848766e-06 8.3066581e-06 -4.7019259e-06 -10.818154 0 Loop time of 2.21388 on 1 procs for 366 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8180412418 -10.8181538815 -10.8181538815 Force two-norm initial, final = 0.0420268 3.73622e-07 Force max component initial, final = 0.0390175 7.64509e-08 Final line search alpha, max atom move = 0.5 3.82255e-08 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8877 | 1.8877 | 1.8877 | 0.0 | 85.27 Neigh | 0.0032377 | 0.0032377 | 0.0032377 | 0.0 | 0.15 Comm | 0.070294 | 0.070294 | 0.070294 | 0.0 | 3.18 Output | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.93 Modify | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.95 Other | | 0.211 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1376525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376525 -10.816068 -10.816068 3.0199644 -2.8140602 1.9014941 9.9724593 -10.816068 0 1376600 -10.81612 -10.81612 -0.0020843151 0.12539101 0.089162447 -0.2208064 -10.81612 0 1376700 -10.816121 -10.816121 0.016931503 -0.081872659 0.06846429 0.064202877 -10.816121 0 1376800 -10.816122 -10.816122 -0.0028531352 0.023408261 -0.095525132 0.063557466 -10.816122 0 1376900 -10.816122 -10.816122 0.017211688 0.036754148 0.0018286153 0.0130523 -10.816122 0 1377000 -10.816122 -10.816122 0.00011243617 -0.0082984943 0.0061740945 0.0024617083 -10.816122 0 1377100 -10.816122 -10.816122 -0.00015772183 -5.1333908e-05 -0.00025511226 -0.00016671933 -10.816122 0 1377200 -10.816122 -10.816122 3.4258641e-07 -2.6466975e-06 4.8768663e-06 -1.2024096e-06 -10.816122 0 1377280 -10.816122 -10.816122 7.2314188e-07 9.8107357e-07 7.7080439e-07 4.1754769e-07 -10.816122 0 Loop time of 4.52147 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8160679672 -10.8161216406 -10.8161216406 Force two-norm initial, final = 0.0283337 3.46267e-09 Force max component initial, final = 0.026226 2.58051e-09 Final line search alpha, max atom move = 1 2.58051e-09 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9351 | 3.9351 | 3.9351 | 0.0 | 87.03 Neigh | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 0.07 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 2.67 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.03 Other | | 0.4605 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1377280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377280 -10.815046 -10.815046 1.3897019 -1.6829171 0.90890698 4.9431158 -10.815046 0 1377300 -10.81506 -10.81506 -0.014261987 0.16057412 0.036846678 -0.24020676 -10.81506 0 1377400 -10.815061 -10.815061 0.052273367 0.02819573 -0.018279066 0.14690344 -10.815061 0 1377500 -10.815061 -10.815061 0.025612619 -0.0061794145 -0.022129852 0.10514712 -10.815061 0 1377600 -10.815061 -10.815061 0.02356818 0.022970557 0.022439071 0.025294913 -10.815061 0 1377700 -10.815061 -10.815061 -0.0097733792 -0.0090205067 -0.0029145836 -0.017385047 -10.815061 0 1377800 -10.815061 -10.815061 0.00088843268 0.0065077545 0.0037985993 -0.0076410558 -10.815061 0 1377900 -10.815061 -10.815061 0.00012217233 0.0001185776 0.00011836403 0.00012957537 -10.815061 0 1377986 -10.815061 -10.815061 -2.511384e-08 -1.8582801e-07 1.5854303e-07 -4.8056544e-08 -10.815061 0 Loop time of 4.24587 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8150461297 -10.8150614653 -10.8150614653 Force two-norm initial, final = 0.0143073 4.01823e-08 Force max component initial, final = 0.0130013 8.27146e-09 Final line search alpha, max atom move = 0.5 4.13573e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6631 | 3.6631 | 3.6631 | 0.0 | 86.27 Neigh | 0.022544 | 0.022544 | 0.022544 | 0.0 | 0.53 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 3.39 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4148 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1377986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377986 -10.814981 -10.814981 -0.11153394 -0.47388823 0.046658077 0.092628346 -10.814981 0 1378000 -10.814981 -10.814981 0.028094619 0.037777761 0.050989862 -0.0044837646 -10.814981 0 1378100 -10.814982 -10.814982 0.014481903 0.0094798148 0.011270065 0.02269583 -10.814982 0 1378200 -10.814982 -10.814982 0.0036760854 -0.0015078485 0.0078627356 0.004673369 -10.814982 0 1378267 -10.814982 -10.814982 -0.00016772585 9.6918498e-05 1.3790041e-07 -0.00060023395 -10.814982 0 Loop time of 1.69614 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 = -10.814980537 -10.8149816209 -10.8149816209 Force two-norm initial, final = 0.00154167 1.61311e-06 Force max component initial, final = 0.0012465 1.57882e-06 Final line search alpha, max atom move = 1 1.57882e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050752 | 0.050752 | 0.050752 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.03 Other | | 0.1363 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1378267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378267 -10.815879 -10.815879 -1.5214864 0.74295474 -0.76683498 -4.5405791 -10.815879 0 1378300 -10.815888 -10.815888 0.095938552 0.25373539 -0.14699525 0.18107551 -10.815888 0 1378400 -10.815889 -10.815889 -0.047274633 -0.12551543 0.2152834 -0.23159186 -10.815889 0 1378500 -10.815889 -10.815889 -0.013818881 -0.046309673 -0.021491775 0.026344805 -10.815889 0 1378600 -10.815889 -10.815889 0.027909593 0.062810651 0.006072857 0.014845271 -10.815889 0 1378700 -10.815889 -10.815889 -0.019652856 -0.042408551 -0.015439959 -0.0011100573 -10.815889 0 1378800 -10.815889 -10.815889 0.0023574282 -0.010556962 0.0082002923 0.0094289545 -10.815889 0 1378900 -10.815889 -10.815889 0.0005717402 0.00021413306 0.00085607263 0.00064501489 -10.815889 0 1378983 -10.815889 -10.815889 2.1059036e-07 2.0469126e-06 -5.7425618e-06 4.3274203e-06 -10.815889 0 Loop time of 4.28113 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.81587907 -10.8158891772 -10.8158891772 Force two-norm initial, final = 0.0125014 4.52814e-07 Force max component initial, final = 0.0119433 8.07491e-08 Final line search alpha, max atom move = 0.5 4.03745e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6902 | 3.6902 | 3.6902 | 0.0 | 86.20 Neigh | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.52 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 2.97 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.03 Other | | 0.4398 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1378983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378983 -10.817729 -10.817729 -2.7876132 2.0911961 -1.60449 -8.8495457 -10.817729 0 1379000 -10.817763 -10.817763 -2.3941341 -2.8279434 -0.50801284 -3.846446 -10.817763 0 1379100 -10.817769 -10.817769 0.003555873 0.018458792 -0.015918092 0.0081269187 -10.817769 0 1379200 -10.817769 -10.817769 -0.01411972 -0.008173852 -0.010277611 -0.023907699 -10.817769 0 1379300 -10.817769 -10.817769 0.0077289263 0.0077218125 0.0098870265 0.0055779399 -10.817769 0 1379400 -10.817769 -10.817769 0.00042031755 -7.6527057e-05 0.00025626616 0.0010812136 -10.817769 0 1379500 -10.817769 -10.817769 0.00068196545 0.0009110641 0.0010691026 6.5729659e-05 -10.817769 0 1379600 -10.817769 -10.817769 0.00021980697 -1.218445e-05 0.0003768165 0.00029478886 -10.817769 0 1379700 -10.817769 -10.817769 2.4276578e-06 9.9238709e-07 3.7683205e-06 2.5222657e-06 -10.817769 0 1379792 -10.817769 -10.817769 -4.3155722e-06 -9.3793883e-06 -1.0502593e-05 6.9352647e-06 -10.817769 0 Loop time of 4.88538 on 1 procs for 809 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 = -10.8177293323 -10.8177694704 -10.8177694704 Force two-norm initial, final = 0.024773 4.15324e-08 Force max component initial, final = 0.0232759 2.76208e-08 Final line search alpha, max atom move = 1 2.76208e-08 Iterations, force evaluations = 809 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1033 | 4.1033 | 4.1033 | 0.0 | 83.99 Neigh | 0.004374 | 0.004374 | 0.004374 | 0.0 | 0.09 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 5.01 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.37 Other | | 0.5147 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1379792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379792 -10.820517 -10.820517 -3.9937032 3.3839158 -2.5248679 -12.840158 -10.820517 0 1379800 -10.820576 -10.820576 0.45990347 0.48427987 0.40664869 0.48878186 -10.820576 0 1379900 -10.820604 -10.820604 0.16964486 0.1117772 0.20740685 0.18975053 -10.820604 0 1380000 -10.820604 -10.820604 -0.058518409 -0.054831808 -0.18189864 0.061175218 -10.820604 0 1380100 -10.820604 -10.820604 -0.011689759 -0.0098748704 0.0062506963 -0.031445102 -10.820604 0 1380200 -10.820604 -10.820604 0.0021169996 0.0061026999 0.0048083569 -0.0045600582 -10.820604 0 1380300 -10.820605 -10.820605 0.00017097435 4.2545682e-05 6.3649449e-05 0.00040672792 -10.820605 0 1380354 -10.820605 -10.820605 -3.1918616e-05 -0.00013764498 -0.00010075058 0.00014263971 -10.820605 0 Loop time of 3.41428 on 1 procs for 562 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 = -10.8205167189 -10.8206045024 -10.8206045024 Force two-norm initial, final = 0.0362824 5.94445e-07 Force max component initial, final = 0.0337678 3.75131e-07 Final line search alpha, max atom move = 1 3.75131e-07 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9605 | 2.9605 | 2.9605 | 0.0 | 86.71 Neigh | 0.024675 | 0.024675 | 0.024675 | 0.0 | 0.72 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 3.34 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.63 Other | | 0.2934 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1380354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380354 -10.824187 -10.824187 -5.0366289 4.6561964 -3.3949042 -16.371179 -10.824187 0 1380400 -10.82433 -10.82433 -0.68562079 -0.41846917 -1.6832822 0.044889048 -10.82433 0 1380500 -10.824334 -10.824334 -0.096459099 -0.13928242 -0.047379134 -0.10271574 -10.824334 0 1380600 -10.824334 -10.824334 -0.0060425424 -0.0034667049 -0.009743161 -0.0049177613 -10.824334 0 1380700 -10.824334 -10.824334 -0.0006584009 -0.0011918087 -0.00025693807 -0.00052645598 -10.824334 0 1380778 -10.824334 -10.824334 1.0781978e-06 9.0330205e-05 -2.7697682e-05 -5.9397929e-05 -10.824334 0 Loop time of 2.54077 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8241872239 -10.8243336986 -10.8243336986 Force two-norm initial, final = 0.0465937 5.52004e-07 Force max component initial, final = 0.0430463 2.3744e-07 Final line search alpha, max atom move = 0.5 1.1872e-07 Iterations, force evaluations = 424 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1029 | 2.1029 | 2.1029 | 0.0 | 82.77 Neigh | 0.025828 | 0.025828 | 0.025828 | 0.0 | 1.02 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 4.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Other | | 0.294 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1380778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380778 -10.828605 -10.828605 -5.9954499 5.5588006 -4.223033 -19.322117 -10.828605 0 1380800 -10.828787 -10.828787 0.15565528 -0.91600378 0.92345769 0.45951192 -10.828787 0 1380900 -10.828809 -10.828809 0.22819921 -0.020485681 3.134763 -2.4296797 -10.828809 0 1381000 -10.828812 -10.828812 0.022344396 -0.097291113 0.10477013 0.059554171 -10.828812 0 1381100 -10.828812 -10.828812 -0.0036367845 -0.0065178875 -0.0095853331 0.005192867 -10.828812 0 1381200 -10.828812 -10.828812 0.00017509764 0.00020730191 0.00090222519 -0.00058423417 -10.828812 0 1381300 -10.828812 -10.828812 3.4663498e-06 -8.3901751e-05 -0.00010458894 0.00019888974 -10.828812 0 1381396 -10.828812 -10.828812 -2.6685892e-06 -2.8495837e-06 -3.167548e-06 -1.988636e-06 -10.828812 0 Loop time of 3.73932 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8286051668 -10.8288122993 -10.8288122993 Force two-norm initial, final = 0.0551505 1.23698e-08 Force max component initial, final = 0.0507942 8.3253e-09 Final line search alpha, max atom move = 1 8.3253e-09 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2712 | 3.2712 | 3.2712 | 0.0 | 87.48 Neigh | 0.043102 | 0.043102 | 0.043102 | 0.0 | 1.15 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.03 Other | | 0.3196 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381396 -10.833533 -10.833533 -6.5453905 6.4012548 -4.9430702 -21.094356 -10.833533 0 1381400 -10.833634 -10.833634 -9.005072 -1.7377438 10.52717 -35.804642 -10.833634 0 1381500 -10.833783 -10.833783 -0.43069723 0.048089117 -0.82107201 -0.5191088 -10.833783 0 1381600 -10.833783 -10.833783 0.0054423811 0.003092134 0.0036173172 0.0096176921 -10.833783 0 1381700 -10.833783 -10.833783 2.786021e-05 0.00056556886 0.00041388753 -0.00089587576 -10.833783 0 1381703 -10.833783 -10.833783 -0.00059858598 0.00040058397 -0.00025630498 -0.0019400369 -10.833783 0 Loop time of 1.93543 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8335328626 -10.8337829185 -10.8337829185 Force two-norm initial, final = 0.0606298 5.33413e-06 Force max component initial, final = 0.0554388 5.09901e-06 Final line search alpha, max atom move = 1 5.09901e-06 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 82.33 Neigh | 0.034619 | 0.034619 | 0.034619 | 0.0 | 1.79 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 2.73 Output | 0.02051 | 0.02051 | 0.02051 | 0.0 | 1.06 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.03 Other | | 0.2333 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1381703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381703 -10.838577 -10.838577 -6.7305795 6.6533075 -5.6404978 -21.204548 -10.838577 0 1381800 -10.838825 -10.838825 -0.89284141 -1.5129668 -0.66524348 -0.50031393 -10.838825 0 1381900 -10.838832 -10.838832 0.10220854 -0.24708044 -0.020400863 0.57410691 -10.838832 0 1382000 -10.838833 -10.838833 0.13665855 0.071727251 0.28201251 0.056235879 -10.838833 0 1382100 -10.838833 -10.838833 -0.0099000883 -0.0033775613 -0.0088255389 -0.017497165 -10.838833 0 1382200 -10.838833 -10.838833 0.00025785897 0.00059419997 3.8843817e-05 0.00014053312 -10.838833 0 1382289 -10.838833 -10.838833 -8.7308241e-05 0.00023282675 -0.00030167144 -0.00019308003 -10.838833 0 Loop time of 3.5808 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8385773841 -10.8388332481 -10.8388332481 Force two-norm initial, final = 0.0615159 1.12924e-06 Force max component initial, final = 0.0557131 7.92488e-07 Final line search alpha, max atom move = 1 7.92488e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0414 | 3.0414 | 3.0414 | 0.0 | 84.94 Neigh | 0.049392 | 0.049392 | 0.049392 | 0.0 | 1.38 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 3.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.03 Other | | 0.3734 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1382289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382289 -10.843154 -10.843154 -6.2314655 6.5158695 -6.121973 -19.088293 -10.843154 0 1382300 -10.843325 -10.843325 -0.6286365 2.3393982 -3.0332643 -1.1920434 -10.843325 0 1382400 -10.843362 -10.843362 -0.15284212 -0.56046405 -0.48714095 0.58907865 -10.843362 0 1382500 -10.843363 -10.843363 0.043415793 0.070098426 0.029353606 0.030795346 -10.843363 0 1382600 -10.843363 -10.843363 0.034140334 0.01119218 0.052999421 0.038229401 -10.843363 0 1382700 -10.843363 -10.843363 0.00098204977 0.00026935339 0.0013998988 0.0012768972 -10.843363 0 1382800 -10.843363 -10.843363 0.0014161956 0.00033837976 0.0051047841 -0.001194577 -10.843363 0 1382900 -10.843363 -10.843363 -1.9501986e-05 -4.1067368e-05 1.56921e-05 -3.3130689e-05 -10.843363 0 1382951 -10.843363 -10.843363 1.5120989e-06 2.2246409e-06 2.8389154e-06 -5.2725957e-07 -10.843363 0 Loop time of 4.05207 on 1 procs for 662 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 = -10.8431541655 -10.8433627991 -10.8433627991 Force two-norm initial, final = 0.0565006 1.21498e-08 Force max component initial, final = 0.0501391 7.45616e-09 Final line search alpha, max atom move = 1 7.45616e-09 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4418 | 3.4418 | 3.4418 | 0.0 | 84.94 Neigh | 0.04764 | 0.04764 | 0.04764 | 0.0 | 1.18 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 3.12 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.54 Other | | 0.4142 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382951 -10.846506 -10.846506 -4.583762 6.3821746 -6.139485 -13.993976 -10.846506 0 1383000 -10.846616 -10.846616 -0.017763631 -0.11882724 0.20629787 -0.14076153 -10.846616 0 1383100 -10.846619 -10.846619 0.18270007 0.10714711 0.30419093 0.13676217 -10.846619 0 1383200 -10.846619 -10.846619 0.0022070252 0.011636227 0.093065184 -0.098080335 -10.846619 0 1383300 -10.846619 -10.846619 -0.026686437 0.019079305 -0.041060781 -0.058077833 -10.846619 0 1383400 -10.846619 -10.846619 -0.0013655282 -0.0031685045 0.00073596715 -0.0016640473 -10.846619 0 1383500 -10.846619 -10.846619 -0.0094439196 -0.0094712895 -0.0071568907 -0.011703579 -10.846619 0 1383600 -10.846619 -10.846619 -0.00040426077 -0.00069149332 -0.00026209193 -0.00025919706 -10.846619 0 1383700 -10.846619 -10.846619 8.325845e-05 0.00016391529 3.4203804e-05 5.1656253e-05 -10.846619 0 1383735 -10.846619 -10.846619 -0.0010423832 -0.0023395224 -2.2498167e-05 -0.00076512916 -10.846619 0 Loop time of 4.79778 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 = -10.8465061565 -10.8466194749 -10.8466194749 Force two-norm initial, final = 0.044271 6.48855e-06 Force max component initial, final = 0.036749 6.14142e-06 Final line search alpha, max atom move = 1 6.14142e-06 Iterations, force evaluations = 784 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0144 | 4.0144 | 4.0144 | 0.0 | 83.67 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 0.59 Comm | 0.27315 | 0.27315 | 0.27315 | 0.0 | 5.69 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.46 Other | | 0.4599 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1383735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383735 -10.847814 -10.847814 -1.8051911 5.7909685 -5.6146596 -5.5918822 -10.847814 0 1383800 -10.847837 -10.847837 -0.34026525 -0.036415474 -0.42377512 -0.56060516 -10.847837 0 1383900 -10.847837 -10.847837 -0.0075540776 -0.039071672 0.017157163 -0.00074772377 -10.847837 0 1384000 -10.847837 -10.847837 0.0031259069 0.0058414899 -3.72474e-05 0.0035734784 -10.847837 0 1384100 -10.847837 -10.847837 0.0010093639 0.0030034373 0.00025853052 -0.00023387593 -10.847837 0 1384200 -10.847837 -10.847837 0.00029104643 0.00024796374 0.00014999001 0.00047518555 -10.847837 0 1384300 -10.847837 -10.847837 -4.7614909e-07 -4.9563292e-06 -4.1873055e-07 3.9466125e-06 -10.847837 0 1384400 -10.847837 -10.847837 -5.4302372e-07 -3.4213172e-07 -7.063507e-07 -5.8058873e-07 -10.847837 0 1384494 -10.847837 -10.847837 -2.4689381e-09 -1.8234075e-08 8.1232026e-09 2.7040577e-09 -10.847837 0 Loop time of 4.58963 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.847814319 -10.8478374992 -10.8478374992 Force two-norm initial, final = 0.0260199 8.94361e-11 Force max component initial, final = 0.0152048 4.78645e-11 Final line search alpha, max atom move = 0.5 2.39322e-11 Iterations, force evaluations = 759 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0613 | 4.0613 | 4.0613 | 0.0 | 88.49 Neigh | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.47 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 3.88 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.48 Other | | 0.3065 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384494 -10.846472 -10.846472 1.8260221 4.6072211 -4.5763867 5.4472318 -10.846472 0 1384500 -10.846488 -10.846488 0.071083993 0.23001547 0.055266974 -0.072030467 -10.846488 0 1384600 -10.846495 -10.846495 -0.025601073 -0.078819503 0.018809372 -0.016793089 -10.846495 0 1384700 -10.846495 -10.846495 -0.042314945 -0.045805982 -0.052336846 -0.028802008 -10.846495 0 1384800 -10.846495 -10.846495 -0.00040929306 0.00070340469 -0.0019788258 4.7541891e-05 -10.846495 0 1384900 -10.846495 -10.846495 3.5214719e-05 -0.00064536455 0.0029625771 -0.0022115683 -10.846495 0 1385000 -10.846495 -10.846495 1.3492236e-05 2.1485575e-05 2.2433965e-05 -3.4428306e-06 -10.846495 0 1385002 -10.846495 -10.846495 -5.740865e-05 -2.8345519e-05 -8.2919562e-05 -6.0960868e-05 -10.846495 0 Loop time of 3.06683 on 1 procs for 508 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 = -10.8464715293 -10.8464951303 -10.8464951303 Force two-norm initial, final = 0.022599 2.84214e-07 Force max component initial, final = 0.0143014 2.17738e-07 Final line search alpha, max atom move = 1 2.17738e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6851 | 2.6851 | 2.6851 | 0.0 | 87.55 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.03 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 3.79 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.03 Other | | 0.2633 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385002 -10.842401 -10.842401 5.6741717 2.8991916 -3.2074495 17.330773 -10.842401 0 1385100 -10.842558 -10.842558 0.074352531 -0.44979215 0.11960532 0.55324443 -10.842558 0 1385200 -10.842561 -10.842561 -0.16433477 -0.14977589 -0.27450211 -0.068726301 -10.842561 0 1385300 -10.842563 -10.842563 -0.042824715 -0.056353004 0.1438439 -0.21596504 -10.842563 0 1385400 -10.842563 -10.842563 0.0061141507 0.0079093511 0.0066655214 0.0037675797 -10.842563 0 1385500 -10.842563 -10.842563 -0.0004637499 -0.00027257539 -0.0004644373 -0.00065423701 -10.842563 0 1385538 -10.842563 -10.842563 -0.00011561761 -0.00011957586 -0.00020784083 -1.943614e-05 -10.842563 0 Loop time of 3.27827 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 = -10.8424013243 -10.8425629611 -10.8425629611 Force two-norm initial, final = 0.0480818 8.28298e-07 Force max component initial, final = 0.0455038 5.45849e-07 Final line search alpha, max atom move = 1 5.45849e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6634 | 2.6634 | 2.6634 | 0.0 | 81.24 Neigh | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.66 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 4.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.03 Other | | 0.4498 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385538 -10.836141 -10.836141 8.9625383 0.9265172 -1.7869879 27.748085 -10.836141 0 1385600 -10.836524 -10.836524 0.036351202 0.33207971 -0.36431962 0.14129351 -10.836524 0 1385700 -10.836526 -10.836526 -0.037052019 -0.13043914 0.064127561 -0.044844483 -10.836526 0 1385800 -10.836527 -10.836527 -0.16277833 -0.012792719 -0.25491078 -0.22063149 -10.836527 0 1385900 -10.836528 -10.836528 0.0033060927 2.8648653e-05 0.006917808 0.0029718215 -10.836528 0 1386000 -10.836528 -10.836528 0.0089073775 0.010865794 0.007860472 0.0079958663 -10.836528 0 1386100 -10.836528 -10.836528 -0.0082640992 -0.013709532 -0.0062544998 -0.0048282656 -10.836528 0 1386200 -10.836528 -10.836528 0.010070122 0.024214393 0.0053810564 0.00061491542 -10.836528 0 1386300 -10.836528 -10.836528 -6.0956556e-05 -6.6659765e-05 6.4175372e-06 -0.00012262744 -10.836528 0 Loop time of 4.67267 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8361408392 -10.8365277472 -10.8365277472 Force two-norm initial, final = 0.0749159 5.19683e-07 Force max component initial, final = 0.0728699 3.22005e-07 Final line search alpha, max atom move = 0.5 1.61002e-07 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0561 | 4.0561 | 4.0561 | 0.0 | 86.80 Neigh | 0.067292 | 0.067292 | 0.067292 | 0.0 | 1.44 Comm | 0.14648 | 0.14648 | 0.14648 | 0.0 | 3.13 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.03 Other | | 0.4011 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1386300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386300 -10.82858 -10.82858 11.178861 -0.95017185 -0.60889405 35.095649 -10.82858 0 1386400 -10.829151 -10.829151 0.97227033 0.31299232 1.2589852 1.3448335 -10.829151 0 1386500 -10.829165 -10.829165 -0.20920674 -0.78532511 -0.20483951 0.36254441 -10.829165 0 1386600 -10.829169 -10.829169 0.067091543 -0.25138718 0.56341759 -0.11075577 -10.829169 0 1386700 -10.829174 -10.829174 -0.097032035 -0.097564119 -0.12435639 -0.069175599 -10.829174 0 1386800 -10.829174 -10.829174 -0.024401652 -0.013729784 -0.046184317 -0.013290855 -10.829174 0 1386900 -10.829174 -10.829174 -0.021544223 -0.005344652 -0.039785681 -0.019502337 -10.829174 0 1387000 -10.829174 -10.829174 -0.0024862237 -0.0014758142 -0.0024645877 -0.0035182693 -10.829174 0 1387100 -10.829174 -10.829174 0.00037861074 0.0016743198 -0.00062990164 9.1414091e-05 -10.829174 0 1387105 -10.829174 -10.829174 -0.00036138589 -0.00043310192 -0.00028447188 -0.00036658385 -10.829174 0 Loop time of 4.92566 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8285796654 -10.8291742278 -10.8291742278 Force two-norm initial, final = 0.0945179 1.74032e-06 Force max component initial, final = 0.0921949 1.13836e-06 Final line search alpha, max atom move = 1 1.13836e-06 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2085 | 4.2085 | 4.2085 | 0.0 | 85.44 Neigh | 0.031402 | 0.031402 | 0.031402 | 0.0 | 0.64 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 3.00 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.03 Other | | 0.5362 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1387105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387105 -10.820599 -10.820599 12.262229 -2.3870846 0.1766937 38.997079 -10.820599 0 1387200 -10.821309 -10.821309 -0.056686417 -0.055519433 -0.056014674 -0.058525144 -10.821309 0 1387300 -10.82131 -10.82131 -0.10157646 -0.12333413 -0.0079002369 -0.173495 -10.82131 0 1387400 -10.82131 -10.82131 0.0028035391 0.0020241062 0.0033788725 0.0030076386 -10.82131 0 1387460 -10.82131 -10.82131 -7.5061413e-09 -7.9592553e-08 7.1262576e-08 -1.4188446e-08 -10.82131 0 Loop time of 2.262 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8205987644 -10.8213104151 -10.8213104151 Force two-norm initial, final = 0.105105 6.97849e-08 Force max component initial, final = 0.102486 2.03724e-08 Final line search alpha, max atom move = 0.5 1.01862e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8197 | 1.8197 | 1.8197 | 0.0 | 80.45 Neigh | 0.090954 | 0.090954 | 0.090954 | 0.0 | 4.02 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 5.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.2343 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1387460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387460 -10.812877 -10.812877 12.428874 -3.1169745 0.689819 39.713777 -10.812877 0 1387500 -10.813564 -10.813564 0.5363297 0.69918168 0.28142396 0.62838344 -10.813564 0 1387600 -10.813599 -10.813599 0.43982942 0.20383321 0.50449975 0.61115528 -10.813599 0 1387700 -10.8136 -10.8136 -0.035565225 -0.0077559196 -0.00081326249 -0.098126492 -10.8136 0 1387800 -10.8136 -10.8136 -0.00030258288 -0.00019614217 -0.001231607 0.00052000057 -10.8136 0 1387871 -10.8136 -10.8136 0.00024031971 0.0010534637 -0.00040483235 7.2327765e-05 -10.8136 0 Loop time of 2.56844 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8128766758 -10.8135995234 -10.8135995234 Force two-norm initial, final = 0.10712 3.20853e-06 Force max component initial, final = 0.104419 2.77161e-06 Final line search alpha, max atom move = 1 2.77161e-06 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1274 | 2.1274 | 2.1274 | 0.0 | 82.83 Neigh | 0.11421 | 0.11421 | 0.11421 | 0.0 | 4.45 Comm | 0.073157 | 0.073157 | 0.073157 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Other | | 0.2528 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1387871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387871 -10.805845 -10.805845 11.77547 -3.3780466 0.9648723 37.739584 -10.805845 0 1387900 -10.806435 -10.806435 -1.4054237 -0.65682389 -1.9040967 -1.6553505 -10.806435 0 1388000 -10.806491 -10.806491 0.066414129 0.0013516323 0.13035209 0.067538663 -10.806491 0 1388100 -10.806492 -10.806492 0.039126498 0.052223143 0.02586988 0.03928647 -10.806492 0 1388200 -10.806493 -10.806493 0.05105756 0.11661682 -0.011492838 0.048048697 -10.806493 0 1388300 -10.806493 -10.806493 -0.00044232331 -0.0032341027 0.0002246905 0.0016824423 -10.806493 0 1388372 -10.806493 -10.806493 7.8381357e-06 4.6473895e-05 -6.1512241e-05 3.8552754e-05 -10.806493 0 Loop time of 3.08505 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 = -10.8058446826 -10.8064925877 -10.8064925877 Force two-norm initial, final = 0.101875 2.62625e-07 Force max component initial, final = 0.0992781 1.61885e-07 Final line search alpha, max atom move = 1 1.61885e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6003 | 2.6003 | 2.6003 | 0.0 | 84.29 Neigh | 0.088455 | 0.088455 | 0.088455 | 0.0 | 2.87 Comm | 0.039023 | 0.039023 | 0.039023 | 0.0 | 1.26 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.03 Other | | 0.3561 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1388372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388372 -10.799722 -10.799722 10.462989 -3.5732241 1.0027457 33.959445 -10.799722 0 1388400 -10.800204 -10.800204 -0.46775408 1.2855404 1.1304718 -3.8192744 -10.800204 0 1388500 -10.800248 -10.800248 -0.002174742 -0.044518888 -0.044650011 0.082644673 -10.800248 0 1388600 -10.800248 -10.800248 -0.048017887 -0.060462214 -0.036474362 -0.047117085 -10.800248 0 1388700 -10.800248 -10.800248 0.0020990571 0.011389467 -0.0028449767 -0.0022473192 -10.800248 0 1388800 -10.800248 -10.800248 0.00031062304 -4.1923913e-05 0.00052161814 0.0004521749 -10.800248 0 1388900 -10.800248 -10.800248 5.8607878e-05 1.7565594e-05 9.2514905e-05 6.5743133e-05 -10.800248 0 1389000 -10.800248 -10.800248 2.5576015e-05 6.0290743e-05 -7.4825294e-06 2.391983e-05 -10.800248 0 1389078 -10.800248 -10.800248 -6.3196859e-09 -1.9206329e-08 2.2397864e-07 -2.2373137e-07 -10.800248 0 Loop time of 4.30956 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7997221782 -10.8002479235 -10.8002479235 Force two-norm initial, final = 0.0918022 1.56764e-08 Force max component initial, final = 0.0893788 3.60314e-09 Final line search alpha, max atom move = 0.5 1.80157e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5797 | 3.5797 | 3.5797 | 0.0 | 83.06 Neigh | 0.070395 | 0.070395 | 0.070395 | 0.0 | 1.63 Comm | 0.083261 | 0.083261 | 0.083261 | 0.0 | 1.93 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.5746 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1389078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389078 -10.794602 -10.794602 8.9005601 -3.4158548 0.89579361 29.221742 -10.794602 0 1389100 -10.794947 -10.794947 -0.080318657 -0.46137748 -0.055455186 0.2758767 -10.794947 0 1389200 -10.794993 -10.794993 -0.13748375 -0.049033885 -0.21344441 -0.14997297 -10.794993 0 1389300 -10.794994 -10.794994 0.13382907 0.11754879 0.37753546 -0.093597036 -10.794994 0 1389400 -10.794994 -10.794994 0.032163529 0.081204146 -0.0051336254 0.020420067 -10.794994 0 1389500 -10.794994 -10.794994 -0.012256137 -0.012039652 -0.036828825 0.012100065 -10.794994 0 1389600 -10.794994 -10.794994 0.0066101744 0.015115371 0.0014189061 0.0032962463 -10.794994 0 1389700 -10.794994 -10.794994 -0.0024546638 -0.0018059951 -0.0028780225 -0.0026799737 -10.794994 0 1389800 -10.794994 -10.794994 -0.00013761954 -8.6444821e-06 -8.5847168e-05 -0.00031836698 -10.794994 0 1389900 -10.794994 -10.794994 -1.2283997e-05 6.3751501e-07 4.4787691e-06 -4.1968276e-05 -10.794994 0 1390000 -10.794994 -10.794994 -3.0985352e-07 -3.1225037e-08 8.3567196e-07 -1.7340075e-06 -10.794994 0 1390003 -10.794994 -10.794994 -8.4733879e-06 -7.7104214e-06 -8.6890454e-06 -9.020697e-06 -10.794994 0 Loop time of 5.65001 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7946016866 -10.7949940184 -10.7949940184 Force two-norm initial, final = 0.0790906 3.96596e-08 Force max component initial, final = 0.0769456 2.37527e-08 Final line search alpha, max atom move = 1 2.37527e-08 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6977 | 4.6977 | 4.6977 | 0.0 | 83.14 Neigh | 0.069861 | 0.069861 | 0.069861 | 0.0 | 1.24 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 3.26 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.29 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.03 Other | | 0.6796 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1390003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390003 -10.79048 -10.79048 7.0145324 -3.2515841 0.64867388 23.646507 -10.79048 0 1390100 -10.790742 -10.790742 0.023239944 -0.0076329725 0.052307536 0.025045268 -10.790742 0 1390200 -10.790743 -10.790743 0.0051041077 -0.0053299182 -0.0018589787 0.02250122 -10.790743 0 1390300 -10.790743 -10.790743 0.012750268 0.018490468 0.014235992 0.0055243433 -10.790743 0 1390400 -10.790743 -10.790743 -0.0018716143 -0.00097592408 -0.0015367149 -0.0031022038 -10.790743 0 1390500 -10.790743 -10.790743 -2.3734993e-05 8.3457101e-05 -6.0235553e-05 -9.4426528e-05 -10.790743 0 1390600 -10.790743 -10.790743 -7.2331176e-05 8.9606461e-05 -0.0001110809 -0.00019551909 -10.790743 0 1390641 -10.790743 -10.790743 5.2449513e-06 1.6235936e-05 2.3861137e-05 -2.4362219e-05 -10.790743 0 Loop time of 3.90766 on 1 procs for 638 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 = -10.7904796744 -10.7907427456 -10.7907427456 Force two-norm initial, final = 0.0641829 1.17602e-07 Force max component initial, final = 0.0622909 6.41758e-08 Final line search alpha, max atom move = 1 6.41758e-08 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2554 | 3.2554 | 3.2554 | 0.0 | 83.31 Neigh | 0.048374 | 0.048374 | 0.048374 | 0.0 | 1.24 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 3.72 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.03 Other | | 0.457 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1390641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390641 -10.787286 -10.787286 5.1565088 -2.8563826 0.35824654 17.967663 -10.787286 0 1390700 -10.787442 -10.787442 0.25171109 0.39690291 0.37012437 -0.011893998 -10.787442 0 1390800 -10.787443 -10.787443 0.080867986 0.051799762 0.091814382 0.098989814 -10.787443 0 1390900 -10.787443 -10.787443 0.0050398172 0.0070491511 0.0080021161 6.8184341e-05 -10.787443 0 1391000 -10.787443 -10.787443 -0.00041710557 -0.010036293 -0.0017957085 0.010580685 -10.787443 0 1391100 -10.787443 -10.787443 -6.5904362e-05 0.00021682772 -0.0012093461 0.00079480532 -10.787443 0 1391200 -10.787443 -10.787443 -3.7641796e-05 0.00038877419 -0.00016320481 -0.00033849477 -10.787443 0 1391300 -10.787443 -10.787443 -3.6986277e-06 8.853492e-05 0.00017975066 -0.00027938146 -10.787443 0 1391348 -10.787443 -10.787443 -8.4362978e-08 -3.9781528e-07 3.8024162e-08 1.0670218e-07 -10.787443 0 Loop time of 4.26772 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7872859978 -10.7874434427 -10.7874434427 Force two-norm initial, final = 0.0489459 4.9006e-08 Force max component initial, final = 0.0473474 1.02543e-08 Final line search alpha, max atom move = 0.5 5.12717e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6144 | 3.6144 | 3.6144 | 0.0 | 84.69 Neigh | 0.0033002 | 0.0033002 | 0.0033002 | 0.0 | 0.08 Comm | 0.18827 | 0.18827 | 0.18827 | 0.0 | 4.41 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.42 Other | | 0.4437 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1391348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391348 -10.784973 -10.784973 3.6486842 -1.9533342 0.21393238 12.685454 -10.784973 0 1391400 -10.785049 -10.785049 0.30433113 0.3505002 0.24670963 0.31578357 -10.785049 0 1391500 -10.785052 -10.785052 -0.20675125 -0.11957349 -0.072765531 -0.42791473 -10.785052 0 1391600 -10.785053 -10.785053 -0.164311 0.12723584 -0.31935892 -0.30080992 -10.785053 0 1391700 -10.785054 -10.785054 -0.025029038 -0.077594169 0.10114437 -0.098637313 -10.785054 0 1391800 -10.785054 -10.785054 0.00026680871 -2.4142731e-05 -0.00011389029 0.00093845914 -10.785054 0 1391900 -10.785054 -10.785054 -0.00043541644 -0.00066507926 -0.0002267092 -0.00041446085 -10.785054 0 1392000 -10.785054 -10.785054 -1.0538826e-08 1.1853353e-07 -1.7430828e-08 -1.3271918e-07 -10.785054 0 1392053 -10.785054 -10.785054 -4.9782565e-09 8.9877821e-08 -1.6382642e-07 5.9013825e-08 -10.785054 0 Loop time of 4.25744 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7849725507 -10.7850544534 -10.7850544534 Force two-norm initial, final = 0.0345619 6.1029e-10 Force max component initial, final = 0.0334367 4.31891e-10 Final line search alpha, max atom move = 0.5 2.15945e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5961 | 3.5961 | 3.5961 | 0.0 | 84.47 Neigh | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.56 Comm | 0.22116 | 0.22116 | 0.22116 | 0.0 | 5.19 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.51 Other | | 0.3944 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392053 -10.783528 -10.783528 2.261739 -0.99054092 0.14643265 7.6293253 -10.783528 0 1392100 -10.783559 -10.783559 -0.35491001 -0.7821877 0.066557813 -0.34910014 -10.783559 0 1392200 -10.78356 -10.78356 -0.11570368 -0.00023151048 -0.13913305 -0.20774648 -10.78356 0 1392300 -10.78356 -10.78356 -0.027850299 -0.02518292 -0.058676917 0.00030893799 -10.78356 0 1392400 -10.78356 -10.78356 -0.028518322 -0.060136066 -0.021498628 -0.0039202719 -10.78356 0 1392500 -10.78356 -10.78356 -0.01482927 -0.01359017 -0.016588938 -0.014308703 -10.78356 0 1392600 -10.78356 -10.78356 0.0027189304 0.0042580655 0.0012054998 0.002693226 -10.78356 0 1392700 -10.78356 -10.78356 -0.00039182201 -0.00081262109 4.0073926e-05 -0.00040291886 -10.78356 0 1392800 -10.78356 -10.78356 -5.7902184e-05 -5.6669124e-05 -6.4932456e-05 -5.2104973e-05 -10.78356 0 1392882 -10.78356 -10.78356 -3.7075382e-05 -4.1811149e-05 -1.2938552e-05 -5.6476446e-05 -10.78356 0 Loop time of 4.99062 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 = -10.7835278779 -10.7835597786 -10.7835597786 Force two-norm initial, final = 0.0207584 1.88743e-07 Force max component initial, final = 0.0201134 1.48891e-07 Final line search alpha, max atom move = 1 1.48891e-07 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1082 | 4.1082 | 4.1082 | 0.0 | 82.32 Neigh | 0.0032918 | 0.0032918 | 0.0032918 | 0.0 | 0.07 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 3.70 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.042343 | 0.042343 | 0.042343 | 0.0 | 0.85 Other | | 0.652 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392882 -10.782961 -10.782961 0.75336285 -0.42805124 0.035947324 2.6521925 -10.782961 0 1392900 -10.782966 -10.782966 0.06563257 0.047398219 0.091964857 0.057534636 -10.782966 0 1393000 -10.782966 -10.782966 0.0029474518 -0.010113611 -0.0036379978 0.022593964 -10.782966 0 1393100 -10.782966 -10.782966 -0.0034250352 0.036234892 0.0099592493 -0.056469247 -10.782966 0 1393200 -10.782966 -10.782966 -0.0082480531 -0.025390911 -0.0083776475 0.0090243992 -10.782966 0 1393300 -10.782966 -10.782966 0.029944205 0.0084592652 0.072407046 0.0089663019 -10.782966 0 1393400 -10.782966 -10.782966 -0.00093236135 -0.00031891951 -0.0026884269 0.00021026233 -10.782966 0 1393500 -10.782966 -10.782966 -8.2355012e-06 3.1009464e-05 -3.5143427e-05 -2.0572541e-05 -10.782966 0 1393522 -10.782966 -10.782966 -1.5476308e-05 -6.7812434e-05 1.0531582e-05 1.085193e-05 -10.782966 0 Loop time of 3.83758 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 = -10.7829607768 -10.7829661589 -10.7829661589 Force two-norm initial, final = 0.00732125 1.90167e-07 Force max component initial, final = 0.00699288 1.78805e-07 Final line search alpha, max atom move = 1 1.78805e-07 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2291 | 3.2291 | 3.2291 | 0.0 | 84.14 Neigh | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.03 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 5.59 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.03 Other | | 0.3915 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393522 -10.783284 -10.783284 -0.79656528 -0.14322673 -0.04969716 -2.1967719 -10.783284 0 1393600 -10.783287 -10.783287 -0.0077847339 -0.09262184 0.10408177 -0.034814127 -10.783287 0 1393700 -10.783287 -10.783287 0.011657014 -0.020966294 0.00093808847 0.054999249 -10.783287 0 1393800 -10.783287 -10.783287 -0.019597545 0.0026623526 -0.039219999 -0.022234987 -10.783287 0 1393900 -10.783287 -10.783287 -0.00097200097 -0.0025497825 0.00052994288 -0.00089616326 -10.783287 0 1394000 -10.783287 -10.783287 -7.9060614e-05 0.0010126513 -0.00034913071 -0.00090070244 -10.783287 0 1394100 -10.783287 -10.783287 0.00015616394 0.00038971928 -0.00042377268 0.00050254524 -10.783287 0 1394198 -10.783287 -10.783287 0.00027020943 0.00064348971 -9.1052529e-05 0.00025819112 -10.783287 0 Loop time of 4.04721 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 = -10.7832839734 -10.7832867223 -10.7832867223 Force two-norm initial, final = 0.00592404 1.98861e-06 Force max component initial, final = 0.00579234 1.69667e-06 Final line search alpha, max atom move = 1 1.69667e-06 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5194 | 3.5194 | 3.5194 | 0.0 | 86.96 Neigh | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.53 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 3.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.03 Other | | 0.3504 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394198 -10.784486 -10.784486 -2.1881868 0.31489874 -0.12255383 -6.7569054 -10.784486 0 1394200 -10.784488 -10.784488 -0.54319266 -0.75086047 -0.7551416 -0.1235759 -10.784488 0 1394300 -10.784509 -10.784509 -0.12490902 -0.29277155 -0.038678018 -0.043277486 -10.784509 0 1394400 -10.784509 -10.784509 0.030973096 0.018420866 0.067818329 0.0066800938 -10.784509 0 1394500 -10.784509 -10.784509 -0.0012970586 -0.0026220429 -0.0016136424 0.0003445094 -10.784509 0 1394600 -10.784509 -10.784509 0.00038038335 0.00021853044 0.00058383049 0.00033878913 -10.784509 0 1394700 -10.784509 -10.784509 -7.0043583e-05 -8.7494768e-05 -5.45043e-05 -6.8131682e-05 -10.784509 0 1394800 -10.784509 -10.784509 5.9707451e-06 1.7581267e-05 -5.3508323e-06 5.6818e-06 -10.784509 0 1394900 -10.784509 -10.784509 1.7321678e-07 9.7679148e-08 2.3175535e-07 1.9021583e-07 -10.784509 0 1394904 -10.784509 -10.784509 -1.0234885e-09 1.2248952e-08 9.8864926e-08 -1.1418434e-07 -10.784509 0 Loop time of 4.21526 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.784486457 -10.7845092008 -10.7845092008 Force two-norm initial, final = 0.0181798 2.10474e-09 Force max component initial, final = 0.0178156 5.72098e-10 Final line search alpha, max atom move = 0.5 2.86049e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7324 | 3.7324 | 3.7324 | 0.0 | 88.54 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.51 Comm | 0.086246 | 0.086246 | 0.086246 | 0.0 | 2.05 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.03 Other | | 0.3734 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394904 -10.786551 -10.786551 -3.3294991 1.1751934 -0.15486404 -11.008827 -10.786551 0 1395000 -10.786613 -10.786613 -0.24340431 -0.018641878 -0.41824456 -0.2933265 -10.786613 0 1395100 -10.786614 -10.786614 0.053941574 0.099221234 0.025444999 0.037158491 -10.786614 0 1395200 -10.786614 -10.786614 -0.0002397343 0.0012536108 -0.0024940741 0.00052126036 -10.786614 0 1395259 -10.786614 -10.786614 -1.0238808e-07 -1.1546756e-07 -1.5796424e-07 -3.3732446e-08 -10.786614 0 Loop time of 2.1231 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7865510074 -10.7866136008 -10.7866136008 Force two-norm initial, final = 0.0297764 7.5255e-08 Force max component initial, final = 0.0290233 1.51692e-08 Final line search alpha, max atom move = 0.5 7.58462e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6932 | 1.6932 | 1.6932 | 0.0 | 79.75 Neigh | 0.023562 | 0.023562 | 0.023562 | 0.0 | 1.11 Comm | 0.053554 | 0.053554 | 0.053554 | 0.0 | 2.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.03 Other | | 0.352 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395259 -10.78948 -10.78948 -4.3385481 2.270928 -0.18340539 -15.103167 -10.78948 0 1395300 -10.789596 -10.789596 -0.93592544 -1.5191609 1.3377218 -2.6263372 -10.789596 0 1395400 -10.789601 -10.789601 -0.12451886 -0.1493431 -0.15312309 -0.071090377 -10.789601 0 1395500 -10.789601 -10.789601 0.017806673 0.043809789 -0.010382461 0.019992691 -10.789601 0 1395600 -10.789601 -10.789601 -0.0029623776 -0.0023139146 0.0066388099 -0.013212028 -10.789601 0 1395700 -10.789601 -10.789601 -0.0115608 -0.009338757 -0.024517853 -0.00082578948 -10.789601 0 1395800 -10.789601 -10.789601 0.0013455602 0.0017395444 0.0031749898 -0.00087785358 -10.789601 0 1395900 -10.789601 -10.789601 -9.3470474e-05 -0.0002440383 -0.00024447794 0.00020810482 -10.789601 0 1395994 -10.789601 -10.789601 2.0498592e-06 0.00014635486 -0.00011045231 -2.9752972e-05 -10.789601 0 Loop time of 4.45277 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 = -10.7894798724 -10.7896012772 -10.7896012772 Force two-norm initial, final = 0.0410849 4.90978e-07 Force max component initial, final = 0.0398106 3.85676e-07 Final line search alpha, max atom move = 1 3.85676e-07 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7777 | 3.7777 | 3.7777 | 0.0 | 84.84 Neigh | 0.04845 | 0.04845 | 0.04845 | 0.0 | 1.09 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 3.26 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.49 Other | | 0.4596 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395994 -10.793299 -10.793299 -5.6459454 2.8950842 -0.41755972 -19.415361 -10.793299 0 1396000 -10.793434 -10.793434 -0.90298417 -0.65695854 -0.63691281 -1.4150812 -10.793434 0 1396100 -10.793503 -10.793503 0.11572815 0.12754128 -0.012529664 0.23217284 -10.793503 0 1396200 -10.793503 -10.793503 0.010605162 -0.0026230472 0.09159244 -0.057153908 -10.793503 0 1396300 -10.793503 -10.793503 -0.00013086502 -0.00016951582 -0.00039031311 0.00016723387 -10.793503 0 1396349 -10.793503 -10.793503 -7.4050256e-09 -1.0872217e-07 9.3347624e-08 -6.8405354e-09 -10.793503 0 Loop time of 2.18895 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7932988032 -10.7935028068 -10.7935028068 Force two-norm initial, final = 0.0528076 5.87377e-08 Force max component initial, final = 0.0511653 1.15528e-08 Final line search alpha, max atom move = 0.5 5.77639e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7603 | 1.7603 | 1.7603 | 0.0 | 80.42 Neigh | 0.069721 | 0.069721 | 0.069721 | 0.0 | 3.19 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 7.12 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.03 Other | | 0.2021 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1396349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396349 -10.798058 -10.798058 -7.1544797 3.1013155 -0.71342192 -23.851333 -10.798058 0 1396400 -10.798342 -10.798342 -0.46917487 -0.58544791 0.4672884 -1.2893651 -10.798342 0 1396500 -10.798361 -10.798361 -0.0063082016 -0.76174792 -0.45889311 1.2017164 -10.798361 0 1396600 -10.798367 -10.798367 -0.18844842 0.22891501 -0.074444241 -0.71981602 -10.798367 0 1396700 -10.798368 -10.798368 0.06574139 0.094915095 0.023035214 0.079273861 -10.798368 0 1396800 -10.798369 -10.798369 -0.10492693 -0.096163778 0.00080978659 -0.21942679 -10.798369 0 1396900 -10.798369 -10.798369 -0.0011957908 -0.0041356351 0.0049090766 -0.0043608139 -10.798369 0 1397000 -10.798369 -10.798369 6.8688909e-05 1.7176233e-05 0.00025196169 -6.3071192e-05 -10.798369 0 1397055 -10.798369 -10.798369 -1.1174525e-07 -5.7877624e-07 1.8145448e-06 -1.5710043e-06 -10.798369 0 Loop time of 4.38469 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7980584257 -10.7983687411 -10.7983687411 Force two-norm initial, final = 0.0646981 1.81639e-07 Force max component initial, final = 0.0628365 3.82153e-08 Final line search alpha, max atom move = 0.5 1.91077e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7743 | 3.7743 | 3.7743 | 0.0 | 86.08 Neigh | 0.12537 | 0.12537 | 0.12537 | 0.0 | 2.86 Comm | 0.12507 | 0.12507 | 0.12507 | 0.0 | 2.85 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.03 Other | | 0.3583 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1397055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397055 -10.803788 -10.803788 -8.5711398 3.1054464 -0.88843354 -27.930432 -10.803788 0 1397100 -10.804185 -10.804185 -1.5158046 -0.672412 -1.3977438 -2.477258 -10.804185 0 1397200 -10.804216 -10.804216 -0.12173104 -0.26806379 0.073893417 -0.17102275 -10.804216 0 1397300 -10.804217 -10.804217 -0.040488242 -0.11709085 -0.10501357 0.10063969 -10.804217 0 1397400 -10.804217 -10.804217 0.10003877 0.16955895 0.070542634 0.060014721 -10.804217 0 1397500 -10.804217 -10.804217 0.0063772541 0.016746437 0.005174391 -0.0027890659 -10.804217 0 1397600 -10.804217 -10.804217 -0.0028495313 -0.013310041 0.0066849408 -0.0019234938 -10.804217 0 1397700 -10.804217 -10.804217 -0.0112049 -0.020923019 -0.013554153 0.00086247153 -10.804217 0 1397800 -10.804217 -10.804217 -0.00024331766 -0.00099251074 -0.00068359004 0.0009461478 -10.804217 0 1397900 -10.804217 -10.804217 2.2325935e-05 -9.6722432e-05 -0.00020558579 0.00036928603 -10.804217 0 1398000 -10.804217 -10.804217 0.00021599568 -0.00014637059 6.1207843e-06 0.00078823684 -10.804217 0 1398100 -10.804217 -10.804217 8.3541197e-05 5.5403299e-05 2.2512048e-05 0.00017270824 -10.804217 0 1398110 -10.804217 -10.804217 5.5464438e-06 -6.2067093e-06 -8.2991871e-06 3.1145228e-05 -10.804217 0 Loop time of 6.43495 on 1 procs for 1055 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8037879537 -10.8042172595 -10.8042172595 Force two-norm initial, final = 0.0755854 9.93722e-08 Force max component initial, final = 0.0735552 8.20229e-08 Final line search alpha, max atom move = 0.5 4.10115e-08 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4426 | 5.4426 | 5.4426 | 0.0 | 84.58 Neigh | 0.15609 | 0.15609 | 0.15609 | 0.0 | 2.43 Comm | 0.25528 | 0.25528 | 0.25528 | 0.0 | 3.97 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.03 Other | | 0.5785 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1398110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398110 -10.810422 -10.810422 -9.680036 2.9312583 -0.84995599 -31.12141 -10.810422 0 1398200 -10.810948 -10.810948 0.4676732 1.4971816 -1.0306182 0.93645612 -10.810948 0 1398300 -10.810962 -10.810962 0.12173784 0.18558883 0.14260681 0.037017879 -10.810962 0 1398400 -10.810963 -10.810963 0.0468602 0.043387073 0.057965663 0.039227863 -10.810963 0 1398500 -10.810963 -10.810963 0.0033782824 0.018826771 -0.0028645487 -0.005827375 -10.810963 0 1398600 -10.810963 -10.810963 0.054892342 0.0324731 0.052921945 0.079281982 -10.810963 0 1398700 -10.810963 -10.810963 -0.0020221859 -0.013149313 -0.00071542892 0.0077981847 -10.810963 0 1398800 -10.810963 -10.810963 -0.0008785975 -0.00063789244 -2.3550532e-05 -0.0019743495 -10.810963 0 1398900 -10.810963 -10.810963 0.0007653547 0.00079741846 0.00081232542 0.00068632021 -10.810963 0 1398980 -10.810963 -10.810963 2.3105173e-06 3.2603051e-06 2.9617956e-06 7.0945118e-07 -10.810963 0 Loop time of 5.28866 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8104217952 -10.810962619 -10.810962619 Force two-norm initial, final = 0.0840776 1.47349e-08 Force max component initial, final = 0.0819226 8.57728e-09 Final line search alpha, max atom move = 1 8.57728e-09 Iterations, force evaluations = 870 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6363 | 4.6363 | 4.6363 | 0.0 | 87.67 Neigh | 0.080143 | 0.080143 | 0.080143 | 0.0 | 1.52 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 2.38 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.03 Other | | 0.4444 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1398980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398980 -10.817766 -10.817766 -10.280375 2.8061324 -0.63465394 -33.012605 -10.817766 0 1399000 -10.818283 -10.818283 -0.61264023 -0.8233689 5.9358635 -6.9504152 -10.818283 0 1399100 -10.818383 -10.818383 1.0602084 1.3108082 1.2691104 0.60070649 -10.818383 0 1399200 -10.818386 -10.818386 0.00092869007 0.012698163 0.0026291901 -0.012541283 -10.818386 0 1399300 -10.818386 -10.818386 -0.00015328436 -0.0038737671 -0.001479902 0.004893816 -10.818386 0 1399400 -10.818386 -10.818386 0.0010361152 0.012594743 0.018347691 -0.027834089 -10.818386 0 1399500 -10.818386 -10.818386 0.0035639423 0.0074041417 0.0055891773 -0.0023014922 -10.818386 0 1399600 -10.818386 -10.818386 9.3294885e-05 9.3422813e-05 0.00024459138 -5.8129539e-05 -10.818386 0 1399691 -10.818386 -10.818386 -1.959672e-09 2.4505535e-08 2.4554473e-06 -2.4858319e-06 -10.818386 0 Loop time of 4.40516 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8177659156 -10.8183858985 -10.8183858985 Force two-norm initial, final = 0.0891295 1.11859e-08 Force max component initial, final = 0.086859 6.54079e-09 Final line search alpha, max atom move = 0.5 3.2704e-09 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7473 | 3.7473 | 3.7473 | 0.0 | 85.07 Neigh | 0.15962 | 0.15962 | 0.15962 | 0.0 | 3.62 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 2.94 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.03 Other | | 0.3671 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 47 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 : 1399691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399691 -10.825468 -10.825468 -10.372076 2.3665899 -0.21495854 -33.26786 -10.825468 0 1399700 -10.825902 -10.825902 -2.2222286 -0.44397326 2.3549145 -8.5776271 -10.825902 0 1399800 -10.826081 -10.826081 -1.1537771 -0.070178753 -1.267111 -2.1240414 -10.826081 0 1399900 -10.8261 -10.8261 0.2848862 1.0409102 0.081463764 -0.26771539 -10.8261 0 1400000 -10.826105 -10.826105 -0.036990775 -0.18129944 0.30526569 -0.23493857 -10.826105 0 1400100 -10.826109 -10.826109 -0.056024409 -0.1620753 -0.021350998 0.015353074 -10.826109 0 1400200 -10.826109 -10.826109 -0.0070286987 -0.0018818331 0.00056966446 -0.019773928 -10.826109 0 1400300 -10.826109 -10.826109 -0.0052395553 0.00067889331 0.012442153 -0.028839712 -10.826109 0 1400400 -10.826109 -10.826109 -0.00055528214 0.0010447358 -0.0028937283 0.000183146 -10.826109 0 1400500 -10.826109 -10.826109 0.0022203551 0.0053281823 0.0028166713 -0.0014837883 -10.826109 0 1400600 -10.826109 -10.826109 8.4153339e-05 0.00011006954 0.00047903783 -0.00033664736 -10.826109 0 1400700 -10.826109 -10.826109 -2.6122912e-05 0.00018106962 -9.9274149e-06 -0.00024951094 -10.826109 0 1400758 -10.826109 -10.826109 5.620767e-06 8.1348959e-06 8.6450465e-06 8.2358708e-08 -10.826109 0 Loop time of 6.66758 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.825468256 -10.8261092283 -10.8261092283 Force two-norm initial, final = 0.0897489 3.88509e-08 Force max component initial, final = 0.0874873 2.27252e-08 Final line search alpha, max atom move = 0.5 1.13626e-08 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4751 | 5.4751 | 5.4751 | 0.0 | 82.11 Neigh | 0.20067 | 0.20067 | 0.20067 | 0.0 | 3.01 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 3.02 Output | 0.020786 | 0.020786 | 0.020786 | 0.0 | 0.31 Modify | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.28 Other | | 0.7513 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 95 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 : 1400758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400758 -10.832984 -10.832984 -9.8963495 1.3400466 0.37814437 -31.40724 -10.832984 0 1400800 -10.833507 -10.833507 1.7122547 2.5647312 2.2468816 0.3251514 -10.833507 0 1400900 -10.833562 -10.833562 0.16572576 -0.048293023 0.31095261 0.23451769 -10.833562 0 1401000 -10.833563 -10.833563 0.070393029 0.17749263 -0.0051614773 0.038847938 -10.833563 0 1401100 -10.833563 -10.833563 0.026020598 0.00014045077 0.05110105 0.026820294 -10.833563 0 1401200 -10.833564 -10.833564 0.0017588539 -0.02057136 0.023617375 0.0022305473 -10.833564 0 1401300 -10.833564 -10.833564 0.013196773 0.018353769 0.013267027 0.0079695225 -10.833564 0 1401400 -10.833564 -10.833564 0.0039275487 0.014588455 -0.008745172 0.0059393628 -10.833564 0 1401500 -10.833564 -10.833564 -0.0002270993 -0.00086959529 0.00026849592 -8.0198527e-05 -10.833564 0 1401600 -10.833564 -10.833564 6.3382553e-05 0.00020210864 -0.00013981976 0.00012785877 -10.833564 0 1401700 -10.833564 -10.833564 1.5962374e-07 2.5774382e-06 -7.9942153e-06 5.8956483e-06 -10.833564 0 1401772 -10.833564 -10.833564 1.8255527e-06 3.9485693e-07 3.1207411e-06 1.96106e-06 -10.833564 0 Loop time of 6.15552 on 1 procs for 1014 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8329835065 -10.8335635317 -10.8335635317 Force two-norm initial, final = 0.0846384 9.78904e-09 Force max component initial, final = 0.0825548 8.19977e-09 Final line search alpha, max atom move = 1 8.19977e-09 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2729 | 5.2729 | 5.2729 | 0.0 | 85.66 Neigh | 0.034666 | 0.034666 | 0.034666 | 0.0 | 0.56 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 2.80 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.03 Other | | 0.673 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 35 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 : 1401772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401772 -10.839583 -10.839583 -8.6440711 -0.20915466 1.1979503 -26.921009 -10.839583 0 1401800 -10.839964 -10.839964 0.35640858 -1.2218605 2.992741 -0.70165469 -10.839964 0 1401900 -10.840005 -10.840005 -0.15803941 -0.45835285 -0.70101782 0.68525244 -10.840005 0 1402000 -10.840011 -10.840011 -0.0091524404 0.063842742 0.019704871 -0.11100493 -10.840011 0 1402100 -10.840012 -10.840012 -0.00036397021 0.00057344439 0.036348781 -0.038014136 -10.840012 0 1402200 -10.840012 -10.840012 -0.016752777 -0.0068334064 -0.01935456 -0.024070366 -10.840012 0 1402300 -10.840012 -10.840012 -0.0058591097 -0.0078777148 0.0064472027 -0.016146817 -10.840012 0 1402400 -10.840012 -10.840012 -0.0045705193 0.018941273 -0.002835486 -0.029817344 -10.840012 0 1402500 -10.840012 -10.840012 -0.0014826799 -0.0017100508 -0.0011487059 -0.001589283 -10.840012 0 1402600 -10.840012 -10.840012 -1.9877593e-05 -7.1402544e-05 2.074639e-05 -8.9766243e-06 -10.840012 0 1402631 -10.840012 -10.840012 -6.4064265e-05 -0.00010198768 -2.4909447e-05 -6.5295664e-05 -10.840012 0 Loop time of 5.19997 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8395825435 -10.8400119933 -10.8400119933 Force two-norm initial, final = 0.0725765 3.3238e-07 Force max component initial, final = 0.0707317 2.67834e-07 Final line search alpha, max atom move = 1 2.67834e-07 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4694 | 4.4694 | 4.4694 | 0.0 | 85.95 Neigh | 0.070278 | 0.070278 | 0.070278 | 0.0 | 1.35 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 3.59 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.03 Other | | 0.4718 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402631 -10.844428 -10.844428 -6.302695 -1.9850373 2.432268 -19.355316 -10.844428 0 1402700 -10.844633 -10.844633 -0.44253935 0.43585487 -0.09125075 -1.6722222 -10.844633 0 1402800 -10.844644 -10.844644 0.70551384 0.93310874 0.83163848 0.35179431 -10.844644 0 1402900 -10.844648 -10.844648 -0.10377693 0.1936432 -0.040251918 -0.46472206 -10.844648 0 1403000 -10.844651 -10.844651 0.0060088592 -0.12016163 0.0083317305 0.12985647 -10.844651 0 1403100 -10.844652 -10.844652 0.0068568656 0.0028423265 0.023988184 -0.0062599136 -10.844652 0 1403200 -10.844652 -10.844652 -0.0074451556 0.0083191132 -0.036020924 0.0053663438 -10.844652 0 1403300 -10.844652 -10.844652 0.0052118759 -0.0068353568 0.023801015 -0.0013300307 -10.844652 0 1403400 -10.844652 -10.844652 0.00080392817 0.0033893986 9.2091321e-05 -0.0010697054 -10.844652 0 1403500 -10.844652 -10.844652 -4.7868574e-07 6.3029468e-07 -4.0845359e-06 2.018184e-06 -10.844652 0 1403600 -10.844652 -10.844652 4.1486893e-09 1.1771419e-08 2.6537272e-09 -1.9790787e-09 -10.844652 0 1403693 -10.844652 -10.844652 2.7723294e-10 2.4654741e-10 2.7954404e-10 3.0560737e-10 -10.844652 0 Loop time of 6.40119 on 1 procs for 1062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8444275429 -10.8446515589 -10.8446515589 Force two-norm initial, final = 0.0528105 1.73019e-12 Force max component initial, final = 0.0508353 8.02716e-13 Final line search alpha, max atom move = 0.5 4.01358e-13 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5005 | 5.5005 | 5.5005 | 0.0 | 85.93 Neigh | 0.051283 | 0.051283 | 0.051283 | 0.0 | 0.80 Comm | 0.24248 | 0.24248 | 0.24248 | 0.0 | 3.79 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.35 Other | | 0.5842 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403693 -10.846805 -10.846805 -3.0729648 -3.8535375 3.9019255 -9.2672824 -10.846805 0 1403700 -10.846844 -10.846844 -0.32655353 -0.58854612 -1.1422286 0.75111418 -10.846844 0 1403800 -10.846861 -10.846861 -0.052773014 0.26728859 0.27759679 -0.70320443 -10.846861 0 1403900 -10.846862 -10.846862 -0.062494738 -0.032071848 -0.032919297 -0.12249307 -10.846862 0 1404000 -10.846862 -10.846862 -0.051394637 -0.057731705 -0.059491679 -0.036960528 -10.846862 0 1404100 -10.846862 -10.846862 0.033557173 0.041172233 0.025186539 0.034312748 -10.846862 0 1404200 -10.846862 -10.846862 -0.0011213396 -0.0022074605 -0.00040544889 -0.00075110942 -10.846862 0 1404257 -10.846862 -10.846862 0.00046597078 0.00053109127 0.00041483646 0.00045198462 -10.846862 0 Loop time of 3.40609 on 1 procs for 564 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 = -10.8468053934 -10.8468616958 -10.8468616958 Force two-norm initial, final = 0.028893 2.31145e-06 Force max component initial, final = 0.0243337 1.39443e-06 Final line search alpha, max atom move = 1 1.39443e-06 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8966 | 2.8966 | 2.8966 | 0.0 | 85.04 Neigh | 0.0031846 | 0.0031846 | 0.0031846 | 0.0 | 0.09 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 3.23 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.63 Other | | 0.3746 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1404257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404257 -10.846464 -10.846464 0.52616174 -5.5160366 5.3232005 1.7713213 -10.846464 0 1404300 -10.846473 -10.846473 0.01758391 0.034833781 -0.03661613 0.054534079 -10.846473 0 1404400 -10.846473 -10.846473 -0.090819602 -0.0050584632 -0.0060071827 -0.26139316 -10.846473 0 1404500 -10.846473 -10.846473 0.035931354 -0.032687808 0.058266023 0.082215848 -10.846473 0 1404600 -10.846473 -10.846473 -0.003374966 -0.0055096337 0.0013470823 -0.0059623466 -10.846473 0 1404700 -10.846473 -10.846473 0.00043128213 0.00039091039 0.0008744327 2.8503308e-05 -10.846473 0 1404800 -10.846473 -10.846473 -2.2163445e-05 2.264014e-05 -5.8881622e-05 -3.0248854e-05 -10.846473 0 1404891 -10.846473 -10.846473 3.2928659e-06 -3.3811989e-06 9.6741427e-06 3.5856538e-06 -10.846473 0 Loop time of 3.77116 on 1 procs for 634 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 = -10.8464643731 -10.8464729604 -10.8464729604 Force two-norm initial, final = 0.020761 2.8613e-08 Force max component initial, final = 0.0144821 2.53962e-08 Final line search alpha, max atom move = 1 2.53962e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0976 | 3.0976 | 3.0976 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 3.18 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.5523 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1404891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404891 -10.843761 -10.843761 3.7585454 -6.7021288 6.3486956 11.62907 -10.843761 0 1404900 -10.843818 -10.843818 1.2755575 -0.59772262 7.1913948 -2.7669996 -10.843818 0 1405000 -10.843838 -10.843838 0.13117463 0.21816874 0.0089026418 0.16645251 -10.843838 0 1405100 -10.843838 -10.843838 0.074548904 -0.022639782 0.17119081 0.075095679 -10.843838 0 1405200 -10.843838 -10.843838 0.030915438 0.077299417 0.0037254783 0.011721419 -10.843838 0 1405300 -10.843838 -10.843838 0.0021968295 0.0013691153 0.0030628503 0.0021585227 -10.843838 0 1405400 -10.843838 -10.843838 0.00044180095 0.0011916897 9.3254486e-05 4.0458724e-05 -10.843838 0 1405500 -10.843838 -10.843838 5.4509321e-08 -2.4647363e-07 -3.8879526e-08 4.4888112e-07 -10.843838 0 1405551 -10.843838 -10.843838 -4.0939071e-06 -4.9937583e-06 1.661267e-06 -8.9492298e-06 -10.843838 0 Loop time of 3.9673 on 1 procs for 660 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 = -10.8437605091 -10.8438384819 -10.8438384819 Force two-norm initial, final = 0.0396248 2.73082e-08 Force max component initial, final = 0.0305322 2.34951e-08 Final line search alpha, max atom move = 1 2.34951e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4701 | 3.4701 | 3.4701 | 0.0 | 87.47 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 0.65 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 2.65 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.03 Other | | 0.3646 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 1405551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405551 -10.839467 -10.839467 6.0773334 -7.2536165 6.7467483 18.738868 -10.839467 0 1405600 -10.839643 -10.839643 0.67960271 0.59790073 -0.92612617 2.3670336 -10.839643 0 1405700 -10.839652 -10.839652 0.19609363 -0.10323545 0.49129572 0.20022061 -10.839652 0 1405800 -10.839654 -10.839654 0.18424824 0.1996254 0.099328231 0.2537911 -10.839654 0 1405900 -10.839654 -10.839654 0.041966116 0.18137268 0.0045589883 -0.060033323 -10.839654 0 1406000 -10.839655 -10.839655 -0.0051189253 -0.00079337802 -0.0082155447 -0.006347853 -10.839655 0 1406100 -10.839655 -10.839655 -0.002273936 -0.0090121823 -0.0067587122 0.0089490866 -10.839655 0 1406185 -10.839655 -10.839655 -0.0001286177 0.00048036501 -0.0010488129 0.00018259477 -10.839655 0 Loop time of 3.79896 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 = -10.83946708 -10.8396546361 -10.8396546361 Force two-norm initial, final = 0.0567871 3.17832e-06 Force max component initial, final = 0.0492058 2.75426e-06 Final line search alpha, max atom move = 1 2.75426e-06 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2738 | 3.2738 | 3.2738 | 0.0 | 86.18 Neigh | 0.0043066 | 0.0043066 | 0.0043066 | 0.0 | 0.11 Comm | 0.063477 | 0.063477 | 0.063477 | 0.0 | 1.67 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.03 Other | | 0.4559 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 1406185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406185 -10.843635 -10.843635 -5.4034535 -0.76483615 1.720412 -17.165936 -10.843635 0 1406200 -10.843765 -10.843765 1.9642952 1.7774643 0.45846604 3.6569551 -10.843765 0 1406300 -10.843795 -10.843795 0.27623272 -0.36014539 -0.24606841 1.434912 -10.843795 0 1406400 -10.843801 -10.843801 0.58359098 0.49494582 0.50264699 0.75318012 -10.843801 0 1406500 -10.843803 -10.843803 0.046600625 0.20524067 0.086067474 -0.15150627 -10.843803 0 1406600 -10.843803 -10.843803 0.0033259424 0.037483858 -0.038465638 0.010959607 -10.843803 0 1406700 -10.843803 -10.843803 -0.0012277462 0.0009904465 -0.0030456906 -0.0016279946 -10.843803 0 1406800 -10.843803 -10.843803 0.0017989163 0.00087296644 0.0024908676 0.0020329148 -10.843803 0 1406842 -10.843803 -10.843803 0.0003580006 0.00071576718 0.00057954588 -0.00022131127 -10.843803 0 Loop time of 4.03478 on 1 procs for 657 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 = -10.843634965 -10.843803256 -10.843803256 Force two-norm initial, final = 0.0464856 2.54567e-06 Force max component initial, final = 0.0450856 1.87952e-06 Final line search alpha, max atom move = 1 1.87952e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3469 | 3.3469 | 3.3469 | 0.0 | 82.95 Neigh | 0.060009 | 0.060009 | 0.060009 | 0.0 | 1.49 Comm | 0.098368 | 0.098368 | 0.098368 | 0.0 | 2.44 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.03 Other | | 0.528 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1406842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406842 -10.83908 -10.83908 6.505042 -8.1578505 7.4668423 20.206134 -10.83908 0 1406900 -10.839283 -10.839283 -0.54569838 -1.8120924 0.016900313 0.15809691 -10.839283 0 1407000 -10.839291 -10.839291 -0.14656121 -0.42599939 -0.49688837 0.48320414 -10.839291 0 1407100 -10.839293 -10.839293 -0.039197062 0.020404742 -0.19438792 0.056391987 -10.839293 0 1407200 -10.839295 -10.839295 0.044084221 -0.19061569 0.37526348 -0.052395124 -10.839295 0 1407300 -10.839295 -10.839295 -0.025317007 0.012335228 -0.04923764 -0.039048609 -10.839295 0 1407400 -10.839295 -10.839295 0.012523618 0.00070908281 0.020464812 0.01639696 -10.839295 0 1407500 -10.839295 -10.839295 -0.0013438402 -0.00025716448 -0.00054064194 -0.0032337143 -10.839295 0 1407600 -10.839295 -10.839295 -0.00044601942 -0.0011224627 -0.0022850808 0.0020694853 -10.839295 0 1407700 -10.839295 -10.839295 1.7416949e-05 2.4888575e-05 1.1020693e-05 1.6341578e-05 -10.839295 0 1407742 -10.839295 -10.839295 1.3592838e-07 2.2925821e-06 -1.2714453e-05 1.0829656e-05 -10.839295 0 Loop time of 5.37382 on 1 procs for 900 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 = -10.8390798662 -10.839295124 -10.839295124 Force two-norm initial, final = 0.0616861 4.43823e-08 Force max component initial, final = 0.0530591 3.339e-08 Final line search alpha, max atom move = 1 3.339e-08 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5365 | 4.5365 | 4.5365 | 0.0 | 84.42 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 0.46 Comm | 0.2116 | 0.2116 | 0.2116 | 0.0 | 3.94 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.03 Other | | 0.5989 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1407742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407742 -10.834252 -10.834252 6.87767 -7.9659928 6.7050942 21.893909 -10.834252 0 1407800 -10.834492 -10.834492 1.43959 0.27673535 3.8486633 0.19337127 -10.834492 0 1407900 -10.834498 -10.834498 -0.13816658 -0.11030069 -0.21099113 -0.093207911 -10.834498 0 1408000 -10.834498 -10.834498 0.028331732 0.0099955729 0.010034384 0.06496524 -10.834498 0 1408100 -10.834498 -10.834498 0.025709841 0.041357436 0.012974515 0.022797571 -10.834498 0 1408200 -10.834498 -10.834498 0.0053928657 0.0081523045 0.0055479643 0.0024783283 -10.834498 0 1408300 -10.834498 -10.834498 -0.00047283764 -0.00068147779 -0.0003258378 -0.00041119734 -10.834498 0 1408400 -10.834498 -10.834498 5.424177e-05 5.3986101e-05 7.3127364e-05 3.5611844e-05 -10.834498 0 1408492 -10.834498 -10.834498 -7.6940827e-06 -1.0238269e-05 -7.2598401e-06 -5.5841388e-06 -10.834498 0 Loop time of 4.47487 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 = -10.8342519249 -10.8344979732 -10.8344979732 Force two-norm initial, final = 0.0649796 3.61916e-08 Force max component initial, final = 0.0575048 2.6903e-08 Final line search alpha, max atom move = 1 2.6903e-08 Iterations, force evaluations = 750 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8446 | 3.8446 | 3.8446 | 0.0 | 85.92 Neigh | 0.047895 | 0.047895 | 0.047895 | 0.0 | 1.07 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 3.70 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.03 Other | | 0.415 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408492 -10.82975 -10.82975 6.5846333 -7.0088347 5.7199374 21.042797 -10.82975 0 1408500 -10.829905 -10.829905 -3.7984676 -0.076270708 -5.931862 -5.3872699 -10.829905 0 1408600 -10.829975 -10.829975 0.42689993 -0.011395864 -0.075501626 1.3675973 -10.829975 0 1408700 -10.829975 -10.829975 0.0049439938 0.036317722 -0.0031118378 -0.018373903 -10.829975 0 1408800 -10.829975 -10.829975 -0.021674183 -0.019772441 -0.025733763 -0.019516344 -10.829975 0 1408900 -10.829975 -10.829975 0.0021747211 0.00032769033 0.002291916 0.0039045569 -10.829975 0 1409000 -10.829975 -10.829975 0.00087202919 0.00050027591 0.00079664584 0.0013191658 -10.829975 0 1409100 -10.829975 -10.829975 0.00026125771 0.00022681572 0.00020383672 0.00035312068 -10.829975 0 1409126 -10.829975 -10.829975 7.7970864e-05 4.7523757e-05 8.9316672e-05 9.7072163e-05 -10.829975 0 Loop time of 3.80478 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 = -10.8297504013 -10.8299754152 -10.8299754152 Force two-norm initial, final = 0.0614267 4.04956e-07 Force max component initial, final = 0.0552837 2.55013e-07 Final line search alpha, max atom move = 1 2.55013e-07 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1843 | 3.1843 | 3.1843 | 0.0 | 83.69 Neigh | 0.042144 | 0.042144 | 0.042144 | 0.0 | 1.11 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 5.10 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.03 Other | | 0.3827 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409126 -10.825938 -10.825938 5.7127665 -5.8243996 4.5641702 18.398529 -10.825938 0 1409200 -10.826095 -10.826095 0.97132681 0.34329012 1.436908 1.1337823 -10.826095 0 1409300 -10.826104 -10.826104 0.22833345 0.23983663 -0.011415066 0.45657879 -10.826104 0 1409400 -10.826107 -10.826107 0.14242732 0.21871929 0.28307375 -0.074511078 -10.826107 0 1409500 -10.826109 -10.826109 -0.13729957 0.0078908053 -0.013184016 -0.40660549 -10.826109 0 1409600 -10.826109 -10.826109 -0.036689677 -0.035350426 -0.04519681 -0.029521793 -10.826109 0 1409700 -10.826109 -10.826109 -0.0048021974 -0.012352941 -0.0084903925 0.006436741 -10.826109 0 1409800 -10.826109 -10.826109 0.0040592503 -0.0027203706 0.00015840921 0.014739712 -10.826109 0 1409900 -10.826109 -10.826109 0.0015463464 0.00033097459 0.0027206885 0.0015873762 -10.826109 0 1410000 -10.826109 -10.826109 0.00023545873 0.00062442189 -0.00017971801 0.00026167231 -10.826109 0 1410100 -10.826109 -10.826109 1.6834896e-05 3.6642146e-05 -1.3776141e-06 1.5240156e-05 -10.826109 0 1410125 -10.826109 -10.826109 -0.0001068749 -0.00018539788 -2.2022439e-05 -0.00011320437 -10.826109 0 Loop time of 6.05186 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8259377156 -10.8261093698 -10.8261093698 Force two-norm initial, final = 0.0531991 5.76023e-07 Force max component initial, final = 0.0483492 4.87368e-07 Final line search alpha, max atom move = 1 4.87368e-07 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1612 | 5.1612 | 5.1612 | 0.0 | 85.28 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.36 Comm | 0.19509 | 0.19509 | 0.19509 | 0.0 | 3.22 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.03 Other | | 0.6715 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1410125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410125 -10.82301 -10.82301 4.5638917 -4.277716 3.3675384 14.601853 -10.82301 0 1410200 -10.823118 -10.823118 -0.16315263 -0.10974589 0.016118642 -0.39583063 -10.823118 0 1410300 -10.823119 -10.823119 0.12164705 0.018743087 0.23545875 0.11073931 -10.823119 0 1410400 -10.823119 -10.823119 -0.0028122097 0.099855986 0.0013949151 -0.10968753 -10.823119 0 1410500 -10.823119 -10.823119 -0.151056 -0.054439378 -0.23405146 -0.16467716 -10.823119 0 1410600 -10.823119 -10.823119 0.0051635524 0.015321977 0.0072278269 -0.0070591463 -10.823119 0 1410700 -10.823119 -10.823119 -0.019261193 -0.018669024 -0.022071612 -0.017042943 -10.823119 0 1410800 -10.823119 -10.823119 0.0019693401 -0.0002621606 0.00022601869 0.0059441622 -10.823119 0 1410900 -10.823119 -10.823119 0.00014395079 0.00019914171 0.00010277289 0.00012993778 -10.823119 0 1411000 -10.823119 -10.823119 2.8759856e-05 0.00022595619 0.00026592612 -0.00040560274 -10.823119 0 1411100 -10.823119 -10.823119 -3.3069182e-07 -4.2732116e-07 -1.9365498e-07 -3.7109932e-07 -10.823119 0 1411187 -10.823119 -10.823119 -6.7122012e-11 4.5065084e-08 -2.6646304e-08 -1.8620146e-08 -10.823119 0 Loop time of 6.3892 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8230101961 -10.8231193117 -10.8231193117 Force two-norm initial, final = 0.0418287 3.10077e-10 Force max component initial, final = 0.0383809 1.18484e-10 Final line search alpha, max atom move = 0.5 5.9242e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7084 | 5.7084 | 5.7084 | 0.0 | 89.35 Neigh | 0.0032396 | 0.0032396 | 0.0032396 | 0.0 | 0.05 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 1.81 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.03 Other | | 0.5597 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1411187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411187 -10.821043 -10.821043 3.0682729 -2.8544934 2.1922916 9.8670206 -10.821043 0 1411200 -10.821085 -10.821085 1.5071197 2.2449615 2.4147887 -0.13839106 -10.821085 0 1411300 -10.821095 -10.821095 0.0083518213 -0.055818706 0.040495652 0.040378518 -10.821095 0 1411400 -10.821095 -10.821095 0.0012598909 0.01713532 0.0053611253 -0.018716773 -10.821095 0 1411500 -10.821095 -10.821095 0.0034158839 0.0060498914 -0.0037352235 0.007932984 -10.821095 0 1411600 -10.821095 -10.821095 -0.0021042702 -0.0040467356 -0.004060118 0.001794043 -10.821095 0 1411700 -10.821095 -10.821095 0.00094668269 0.0011210575 0.0010672292 0.0006517613 -10.821095 0 1411768 -10.821095 -10.821095 9.4672501e-05 6.3879965e-05 6.7834481e-05 0.00015230306 -10.821095 0 Loop time of 3.47756 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 = -10.8210426599 -10.8210954056 -10.8210954056 Force two-norm initial, final = 0.0282361 5.26302e-07 Force max component initial, final = 0.0259404 4.00396e-07 Final line search alpha, max atom move = 1 4.00396e-07 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8571 | 2.8571 | 2.8571 | 0.0 | 82.16 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.65 Comm | 0.085834 | 0.085834 | 0.085834 | 0.0 | 2.47 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.03 Other | | 0.5106 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1411768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411768 -10.820038 -10.820038 1.4053511 -1.7027377 1.1005075 4.8182836 -10.820038 0 1411800 -10.820052 -10.820052 0.035907752 0.035107368 -0.0095533678 0.082169255 -10.820052 0 1411900 -10.820053 -10.820053 -0.039958257 -0.11356074 -0.054857838 0.048543807 -10.820053 0 1412000 -10.820053 -10.820053 0.0033036564 -0.02493492 0.079535416 -0.044689528 -10.820053 0 1412100 -10.820053 -10.820053 -0.0011850082 0.0028781292 -0.023540434 0.01710728 -10.820053 0 1412200 -10.820053 -10.820053 -0.00013924989 0.00017099931 0.00017324353 -0.00076199251 -10.820053 0 1412240 -10.820053 -10.820053 -0.00050559984 -0.00045422955 -0.00037030351 -0.00069226646 -10.820053 0 Loop time of 2.81064 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 = -10.8200382327 -10.8200531191 -10.8200531191 Force two-norm initial, final = 0.0141113 2.41691e-06 Force max component initial, final = 0.0126689 1.82018e-06 Final line search alpha, max atom move = 1 1.82018e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3859 | 2.3859 | 2.3859 | 0.0 | 84.89 Neigh | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.80 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 5.52 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.017162 | 0.017162 | 0.017162 | 0.0 | 0.61 Other | | 0.2295 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1412240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412240 -10.819998 -10.819998 -0.12653084 -0.4847714 0.08314423 0.022034643 -10.819998 0 1412300 -10.819999 -10.819999 0.050527919 0.0051223204 0.047699708 0.098761728 -10.819999 0 1412400 -10.819999 -10.819999 0.012585536 0.010311552 -0.013834831 0.041279888 -10.819999 0 1412500 -10.819999 -10.819999 0.0043421979 0.001630365 0.015342674 -0.003946445 -10.819999 0 1412600 -10.819999 -10.819999 -0.00021526085 -7.9366558e-05 -0.00029449056 -0.00027192542 -10.819999 0 1412700 -10.819999 -10.819999 0.00015875765 0.00050203838 0.00019366805 -0.00021943349 -10.819999 0 1412800 -10.819999 -10.819999 2.9050849e-06 2.5111283e-06 3.782483e-06 2.4216434e-06 -10.819999 0 1412900 -10.819999 -10.819999 -3.7642815e-08 -1.3850578e-07 -9.0402343e-09 3.461757e-08 -10.819999 0 1412972 -10.819999 -10.819999 1.575752e-08 2.2235969e-08 2.2856883e-08 2.1797089e-09 -10.819999 0 Loop time of 4.35641 on 1 procs for 732 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 = -10.8199979885 -10.819998999 -10.819998999 Force two-norm initial, final = 0.00154713 1.00374e-10 Force max component initial, final = 0.00127471 6.01018e-11 Final line search alpha, max atom move = 1 6.01018e-11 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8429 | 3.8429 | 3.8429 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 3.30 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.03 Other | | 0.368 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1412972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412972 -10.820925 -10.820925 -1.5326704 0.77978253 -0.88508516 -4.4927085 -10.820925 0 1413000 -10.820934 -10.820934 0.10185937 0.071815106 0.109421 0.12434201 -10.820934 0 1413100 -10.820935 -10.820935 -0.016807018 -0.0081418278 -0.0053605985 -0.036918627 -10.820935 0 1413200 -10.820935 -10.820935 0.0036866182 0.0047074967 0.0029186047 0.0034337533 -10.820935 0 1413300 -10.820935 -10.820935 -4.7924629e-05 -0.00047372036 -7.8681375e-05 0.00040862785 -10.820935 0 1413330 -10.820935 -10.820935 1.5975405e-07 1.0974471e-05 1.102141e-05 -2.1516619e-05 -10.820935 0 Loop time of 2.16164 on 1 procs for 358 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 = -10.8209252112 -10.8209352737 -10.8209352737 Force two-norm initial, final = 0.0124523 1.29101e-07 Force max component initial, final = 0.0118135 5.65781e-08 Final line search alpha, max atom move = 0.5 2.82891e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9154 | 1.9154 | 1.9154 | 0.0 | 88.61 Neigh | 0.022574 | 0.022574 | 0.022574 | 0.0 | 1.04 Comm | 0.045344 | 0.045344 | 0.045344 | 0.0 | 2.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.1775 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1413330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413330 -10.822803 -10.822803 -2.7891061 2.1685874 -1.8417301 -8.6941756 -10.822803 0 1413400 -10.822842 -10.822842 -0.063180645 0.087225118 -0.24209044 -0.034676615 -10.822842 0 1413500 -10.822842 -10.822842 -0.0056708377 0.027218309 0.014988269 -0.059219091 -10.822842 0 1413600 -10.822843 -10.822843 -0.0013774642 -0.0036986121 0.0060972811 -0.0065310615 -10.822843 0 1413700 -10.822843 -10.822843 0.0076923933 0.0093273841 0.0015111619 0.012238634 -10.822843 0 1413800 -10.822843 -10.822843 6.0667006e-05 -7.00277e-05 0.00062929698 -0.00037726826 -10.822843 0 1413871 -10.822843 -10.822843 -6.367809e-07 -3.4774759e-06 -1.606051e-06 3.1731842e-06 -10.822843 0 Loop time of 3.25529 on 1 procs for 541 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 = -10.8228032052 -10.8228426492 -10.8228426492 Force two-norm initial, final = 0.0245467 2.22152e-08 Force max component initial, final = 0.0228598 9.14204e-09 Final line search alpha, max atom move = 1 9.14204e-09 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6993 | 2.6993 | 2.6993 | 0.0 | 82.92 Neigh | 0.004261 | 0.004261 | 0.004261 | 0.0 | 0.13 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 5.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.03 Other | | 0.3762 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1413871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413871 -10.825606 -10.825606 -3.8840664 3.6808945 -2.8215618 -12.511532 -10.825606 0 1413900 -10.825686 -10.825686 -1.2578194 -1.7209153 -1.598864 -0.45367883 -10.825686 0 1414000 -10.825691 -10.825691 -0.034493675 -0.053233229 -0.0025438315 -0.047703963 -10.825691 0 1414100 -10.825691 -10.825691 -0.0090311084 -0.015673655 0.0069153185 -0.018334989 -10.825691 0 1414200 -10.825691 -10.825691 -0.0071095391 -0.035638522 0.020744922 -0.006435017 -10.825691 0 1414300 -10.825691 -10.825691 0.0013170352 0.0075280683 0.0010891757 -0.0046661383 -10.825691 0 1414377 -10.825691 -10.825691 0.00015929991 -0.00044985872 0.00020002641 0.00072773204 -10.825691 0 Loop time of 3.0663 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 = -10.8256060676 -10.8256908027 -10.8256908027 Force two-norm initial, final = 0.0358147 2.31315e-06 Force max component initial, final = 0.032893 1.91328e-06 Final line search alpha, max atom move = 1 1.91328e-06 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6433 | 2.6433 | 2.6433 | 0.0 | 86.20 Neigh | 0.026821 | 0.026821 | 0.026821 | 0.0 | 0.87 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 3.93 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.2747 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1414377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414377 -10.829257 -10.829257 -4.8403411 5.1729067 -3.847353 -15.846577 -10.829257 0 1414400 -10.829383 -10.829383 0.039695615 -0.37761984 -0.65812032 1.154827 -10.829383 0 1414500 -10.829396 -10.829396 -0.012169004 0.070429711 -0.096075126 -0.010861597 -10.829396 0 1414600 -10.829396 -10.829396 -0.0047372173 0.0076554554 -0.019613313 -0.0022537947 -10.829396 0 1414700 -10.829396 -10.829396 -5.098642e-05 -0.00019962564 8.8656272e-05 -4.1989888e-05 -10.829396 0 1414800 -10.829396 -10.829396 -0.00021142413 -0.00086911756 -0.00021938042 0.00045422558 -10.829396 0 1414841 -10.829396 -10.829396 -1.0997932e-05 -7.869189e-05 7.5984117e-05 -3.0286023e-05 -10.829396 0 Loop time of 2.84608 on 1 procs for 464 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 = -10.8292569586 -10.8293962629 -10.8293962629 Force two-norm initial, final = 0.0459096 3.05399e-07 Force max component initial, final = 0.041654 2.06785e-07 Final line search alpha, max atom move = 1 2.06785e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.368 | 2.368 | 2.368 | 0.0 | 83.20 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 1.06 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 5.48 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2908 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414841 -10.833593 -10.833593 -5.7273236 6.1878383 -4.8463472 -18.523462 -10.833593 0 1414900 -10.83378 -10.83378 0.029748422 0.18988659 -0.37116642 0.27052509 -10.83378 0 1415000 -10.833786 -10.833786 0.030054389 -0.069420187 0.24521249 -0.085629139 -10.833786 0 1415100 -10.833786 -10.833786 0.00069581883 -0.0073480882 -0.044381284 0.053816829 -10.833786 0 1415200 -10.833786 -10.833786 -0.00083879065 0.0014837278 -0.0063444756 0.0023443759 -10.833786 0 1415300 -10.833786 -10.833786 -7.4906991e-05 0.00066169803 0.00015501045 -0.0010414295 -10.833786 0 1415400 -10.833786 -10.833786 -0.00014763975 0.00038746127 -0.00033889994 -0.0004914806 -10.833786 0 1415446 -10.833786 -10.833786 -2.4121199e-06 -2.0188632e-05 -3.6053145e-06 1.6557587e-05 -10.833786 0 Loop time of 3.7011 on 1 procs for 605 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 = -10.8335930947 -10.8337859911 -10.8337859911 Force two-norm initial, final = 0.0539831 8.74123e-08 Force max component initial, final = 0.0486804 5.30368e-08 Final line search alpha, max atom move = 1 5.30368e-08 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1797 | 3.1797 | 3.1797 | 0.0 | 85.91 Neigh | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.78 Comm | 0.17297 | 0.17297 | 0.17297 | 0.0 | 4.67 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.03 Other | | 0.318 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1415446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415446 -10.838329 -10.838329 -6.194671 7.0062263 -5.7236641 -19.866575 -10.838329 0 1415500 -10.838548 -10.838548 -0.12284876 -0.028480715 -0.25396246 -0.086103109 -10.838548 0 1415600 -10.838554 -10.838554 -0.0065455025 -0.0071929192 -0.031863674 0.019420085 -10.838554 0 1415697 -10.838554 -10.838554 5.8345851e-05 0.00010225433 0.00020358973 -0.00013080651 -10.838554 0 Loop time of 1.55165 on 1 procs for 251 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 = -10.8383288166 -10.838553746 -10.838553746 Force two-norm initial, final = 0.0585378 1.13019e-06 Force max component initial, final = 0.0521976 5.34833e-07 Final line search alpha, max atom move = 1 5.34833e-07 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 84.16 Neigh | 0.090258 | 0.090258 | 0.090258 | 0.0 | 5.82 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 6.93 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.03 Other | | 0.04735 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1415697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415697 -10.843009 -10.843009 -6.1418979 7.3825655 -6.4859635 -19.322296 -10.843009 0 1415700 -10.843028 -10.843028 1.9949598 -7.9545025 8.5240102 5.4153718 -10.843028 0 1415800 -10.843225 -10.843225 0.063572864 -0.21059765 0.25786086 0.14345538 -10.843225 0 1415900 -10.843225 -10.843225 0.0049975815 -0.0064980999 0.003062207 0.018428637 -10.843225 0 1416000 -10.843225 -10.843225 0.020337516 -0.0020438296 0.010666579 0.052389799 -10.843225 0 1416100 -10.843225 -10.843225 0.00073537404 0.0014657972 8.012202e-06 0.0007323127 -10.843225 0 1416200 -10.843225 -10.843225 0.00022488878 0.00036839236 8.1975924e-05 0.00022429807 -10.843225 0 1416209 -10.843225 -10.843225 -9.5492933e-05 3.0347656e-05 -0.00022026708 -9.6559376e-05 -10.843225 0 Loop time of 3.15923 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 = -10.8430090912 -10.8432250459 -10.8432250459 Force two-norm initial, final = 0.0580876 6.38837e-07 Force max component initial, final = 0.0507548 5.7852e-07 Final line search alpha, max atom move = 1 5.7852e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6403 | 2.6403 | 2.6403 | 0.0 | 83.58 Neigh | 0.068002 | 0.068002 | 0.068002 | 0.0 | 2.15 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 3.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.03 Other | | 0.3489 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1416209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416209 -10.846988 -10.846988 -5.4063941 7.257903 -7.0645837 -16.412502 -10.846988 0 1416300 -10.847142 -10.847142 0.27070331 0.17246111 0.39597956 0.24366926 -10.847142 0 1416400 -10.847143 -10.847143 0.16941566 0.19815919 0.17566666 0.13442113 -10.847143 0 1416500 -10.847144 -10.847144 0.04843128 0.20164089 -0.21715742 0.16081037 -10.847144 0 1416600 -10.847145 -10.847145 0.098329825 0.14896374 0.085912791 0.06011294 -10.847145 0 1416700 -10.847145 -10.847145 -0.0074417582 0.014113754 -0.025316395 -0.011122634 -10.847145 0 1416800 -10.847145 -10.847145 -0.0024352298 -0.010352441 -0.01260724 0.015653991 -10.847145 0 1416900 -10.847145 -10.847145 0.0077046122 0.0030456845 0.012550187 0.0075179651 -10.847145 0 1417000 -10.847145 -10.847145 -0.00038517544 -0.00023055189 0.00010876037 -0.0010337348 -10.847145 0 1417100 -10.847145 -10.847145 -8.9964125e-07 -2.7339533e-06 -9.0418837e-06 9.0769133e-06 -10.847145 0 1417200 -10.847145 -10.847145 -1.2027274e-06 -2.594466e-06 -1.34261e-05 1.2412384e-05 -10.847145 0 1417212 -10.847145 -10.847145 1.0556413e-05 9.2222226e-06 2.1401731e-05 1.0452843e-06 -10.847145 0 Loop time of 6.0653 on 1 procs for 1003 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 = -10.8469879686 -10.847145138 -10.847145138 Force two-norm initial, final = 0.0515835 6.1342e-08 Force max component initial, final = 0.0431011 5.62005e-08 Final line search alpha, max atom move = 1 5.62005e-08 Iterations, force evaluations = 1003 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1901 | 5.1901 | 5.1901 | 0.0 | 85.57 Neigh | 0.027109 | 0.027109 | 0.027109 | 0.0 | 0.45 Comm | 0.26841 | 0.26841 | 0.26841 | 0.0 | 4.43 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.022445 | 0.022445 | 0.022445 | 0.0 | 0.37 Other | | 0.5569 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1417212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417212 -10.849475 -10.849475 -3.4374419 7.1070686 -7.1026386 -10.316756 -10.849475 0 1417300 -10.84954 -10.84954 0.0034005152 0.03277192 0.029790716 -0.052361091 -10.84954 0 1417400 -10.84954 -10.84954 0.078456653 0.042016118 0.11386507 0.079488774 -10.84954 0 1417500 -10.84954 -10.84954 0.0020232601 0.0032397624 0.00068680729 0.0021432107 -10.84954 0 1417600 -10.84954 -10.84954 3.9893644e-05 -4.8015283e-05 -5.6619497e-05 0.00022431571 -10.84954 0 1417651 -10.84954 -10.84954 -0.00054674881 -0.00029432879 -0.00024234022 -0.0011035774 -10.84954 0 Loop time of 2.6648 on 1 procs for 439 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 = -10.8494748404 -10.8495401682 -10.8495401682 Force two-norm initial, final = 0.0383201 3.07022e-06 Force max component initial, final = 0.0270874 2.89765e-06 Final line search alpha, max atom move = 1 2.89765e-06 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 85.36 Neigh | 0.003298 | 0.003298 | 0.003298 | 0.0 | 0.12 Comm | 0.08935 | 0.08935 | 0.08935 | 0.0 | 3.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.03 Other | | 0.2965 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1417651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417651 -10.849681 -10.849681 -0.36031932 6.4440272 -6.5186106 -1.0063746 -10.849681 0 1417700 -10.849689 -10.849689 0.043949659 0.009150716 0.1094661 0.013232163 -10.849689 0 1417800 -10.84969 -10.84969 0.015330601 0.0062388836 0.0032892617 0.036463657 -10.84969 0 1417900 -10.84969 -10.84969 0.00016938518 0.00068060237 -0.0005975205 0.00042507368 -10.84969 0 1417974 -10.84969 -10.84969 1.0892519e-05 4.7772017e-05 -2.2347232e-06 -1.2859737e-05 -10.84969 0 Loop time of 1.95721 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8496813395 -10.8496895641 -10.8496895641 Force two-norm initial, final = 0.0242808 2.26191e-07 Force max component initial, final = 0.017113 1.25391e-07 Final line search alpha, max atom move = 1 1.25391e-07 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 82.32 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 1.10 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 6.62 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.03 Other | | 0.1941 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1417974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417974 -10.847136 -10.847136 3.4097463 5.1256748 -5.3783996 10.481964 -10.847136 0 1418000 -10.847197 -10.847197 -1.423357 -0.4849216 -2.4339652 -1.3511842 -10.847197 0 1418100 -10.847202 -10.847202 -0.068414828 -0.039366739 -0.0033255564 -0.16255219 -10.847202 0 1418200 -10.847202 -10.847202 -0.00043084431 -0.0062737107 0.0003736081 0.0046075697 -10.847202 0 1418300 -10.847202 -10.847202 0.0048540881 0.0016977948 0.0036588166 0.0092056529 -10.847202 0 1418400 -10.847202 -10.847202 3.8458258e-05 3.0734525e-05 2.8645992e-05 5.5994258e-05 -10.847202 0 1418500 -10.847202 -10.847202 -1.5374779e-06 -1.2260054e-06 -1.5073858e-06 -1.8790425e-06 -10.847202 0 1418600 -10.847202 -10.847202 -3.8312683e-09 -9.1147318e-09 -1.2991079e-08 1.0612006e-08 -10.847202 0 1418700 -10.847202 -10.847202 8.5976864e-10 -1.3762951e-09 4.3024292e-09 -3.4682819e-10 -10.847202 0 1418800 -10.847202 -10.847202 2.9072698e-10 7.4356866e-10 -6.5210984e-10 7.8072212e-10 -10.847202 0 1418818 -10.847202 -10.847202 -2.2662314e-10 -2.5930743e-10 -3.7122209e-10 -4.9339887e-11 -10.847202 0 Loop time of 5.07021 on 1 procs for 844 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 = -10.8471357434 -10.8472024281 -10.8472024281 Force two-norm initial, final = 0.0343944 1.33102e-12 Force max component initial, final = 0.0275174 9.74772e-13 Final line search alpha, max atom move = 1 9.74772e-13 Iterations, force evaluations = 844 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2314 | 4.2314 | 4.2314 | 0.0 | 83.46 Neigh | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.45 Comm | 0.2299 | 0.2299 | 0.2299 | 0.0 | 4.53 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.042368 | 0.042368 | 0.042368 | 0.0 | 0.84 Other | | 0.5437 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1418818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418818 -10.841959 -10.841959 7.1923429 3.2808978 -3.8972155 22.193346 -10.841959 0 1418900 -10.842209 -10.842209 0.10433197 0.11446725 -0.18757454 0.3861032 -10.842209 0 1419000 -10.842213 -10.842213 -0.014286984 -0.25327217 0.051548846 0.15886237 -10.842213 0 1419100 -10.842215 -10.842215 0.25903367 0.30721152 0.15928284 0.31060664 -10.842215 0 1419200 -10.842217 -10.842217 0.021841627 -0.11562751 0.16130927 0.019843118 -10.842217 0 1419300 -10.842217 -10.842217 -6.4570872e-05 0.0001638261 -0.00018028081 -0.00017725791 -10.842217 0 1419400 -10.842217 -10.842217 1.0314223e-06 1.4231818e-05 -4.9714012e-05 3.8576461e-05 -10.842217 0 1419500 -10.842217 -10.842217 -6.0472935e-07 -1.0661353e-05 2.4634434e-07 8.6008209e-06 -10.842217 0 1419600 -10.842217 -10.842217 -1.948491e-07 -3.1400832e-07 -7.5855647e-08 -1.9468333e-07 -10.842217 0 1419626 -10.842217 -10.842217 -3.3598252e-07 -5.0374326e-07 -2.6636908e-07 -2.3783523e-07 -10.842217 0 Loop time of 4.90452 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 = -10.8419593483 -10.8422173503 -10.8422173503 Force two-norm initial, final = 0.0612871 1.65069e-09 Force max component initial, final = 0.0582691 1.32294e-09 Final line search alpha, max atom move = 1 1.32294e-09 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0696 | 4.0696 | 4.0696 | 0.0 | 82.98 Neigh | 0.048409 | 0.048409 | 0.048409 | 0.0 | 0.99 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 3.67 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.03 Other | | 0.6048 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419626 -10.83484 -10.83484 10.233493 1.2100654 -2.382656 31.87307 -10.83484 0 1419700 -10.835337 -10.835337 -1.0943338 -2.8302745 -0.53396589 0.081238889 -10.835337 0 1419800 -10.835343 -10.835343 0.096785466 0.23622718 0.012829615 0.041299607 -10.835343 0 1419900 -10.835344 -10.835344 -0.020547782 -0.054021983 -0.00048236094 -0.0071390023 -10.835344 0 1420000 -10.835344 -10.835344 0.012690578 0.013181383 0.0066281531 0.018262199 -10.835344 0 1420100 -10.835344 -10.835344 0.0012494008 0.0026351346 0.00019183108 0.00092123687 -10.835344 0 1420200 -10.835344 -10.835344 0.00051758129 0.0010651401 0.00023901078 0.00024859298 -10.835344 0 1420300 -10.835344 -10.835344 0.00054924912 0.0010443003 0.00021432636 0.00038912068 -10.835344 0 1420344 -10.835344 -10.835344 -8.253899e-05 -8.4611434e-05 -8.1433601e-05 -8.1571935e-05 -10.835344 0 Loop time of 4.4051 on 1 procs for 718 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8348403179 -10.8353437701 -10.8353437701 Force two-norm initial, final = 0.0861235 4.24782e-07 Force max component initial, final = 0.0837042 2.22306e-07 Final line search alpha, max atom move = 0.5 1.11153e-07 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6399 | 3.6399 | 3.6399 | 0.0 | 82.63 Neigh | 0.092436 | 0.092436 | 0.092436 | 0.0 | 2.10 Comm | 0.21785 | 0.21785 | 0.21785 | 0.0 | 4.95 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.042314 | 0.042314 | 0.042314 | 0.0 | 0.96 Other | | 0.4124 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1420344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420344 -10.826708 -10.826708 12.170789 -0.65546438 -1.0994737 38.267304 -10.826708 0 1420400 -10.827372 -10.827372 0.10240245 -1.1215983 2.0570883 -0.62828256 -10.827372 0 1420500 -10.8274 -10.8274 -0.15217086 0.10326178 -0.72420624 0.16443187 -10.8274 0 1420600 -10.827405 -10.827405 0.024494582 -0.13577736 0.19686153 0.012399586 -10.827405 0 1420700 -10.827406 -10.827406 0.058971568 -0.11635406 0.64666412 -0.35339536 -10.827406 0 1420800 -10.827407 -10.827407 0.00012882107 -0.039144293 -0.017668357 0.057199114 -10.827407 0 1420900 -10.827407 -10.827407 -0.034936169 -0.065692302 -0.051778583 0.012662379 -10.827407 0 1421000 -10.827407 -10.827407 -0.0023460386 -0.0025991892 -0.002600564 -0.0018383627 -10.827407 0 1421100 -10.827407 -10.827407 -0.0010433343 -0.0024499984 -0.0021590204 0.0014790158 -10.827407 0 1421156 -10.827407 -10.827407 2.332194e-05 -2.4966689e-05 -4.6102659e-05 0.00014103517 -10.827407 0 Loop time of 4.94952 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 = -10.8267078673 -10.8274067926 -10.8274067926 Force two-norm initial, final = 0.103063 4.12565e-07 Force max component initial, final = 0.100533 3.7048e-07 Final line search alpha, max atom move = 1 3.7048e-07 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2336 | 4.2336 | 4.2336 | 0.0 | 85.54 Neigh | 0.045489 | 0.045489 | 0.045489 | 0.0 | 0.92 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 2.49 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.45 Other | | 0.5246 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1421156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421156 -10.818404 -10.818404 12.979469 -2.0664501 -0.23435651 41.239215 -10.818404 0 1421200 -10.819151 -10.819151 -0.16748233 -0.20841245 -2.5328276 2.2387931 -10.819151 0 1421300 -10.819191 -10.819191 -0.19080999 -0.3262465 -0.70936196 0.46317848 -10.819191 0 1421400 -10.819192 -10.819192 0.11975412 0.055979686 -0.032914672 0.33619735 -10.819192 0 1421500 -10.819192 -10.819192 0.13610763 0.15020874 0.13838488 0.11972929 -10.819192 0 1421600 -10.819192 -10.819192 -0.020442058 -0.016618738 -0.02282073 -0.021886706 -10.819192 0 1421700 -10.819192 -10.819192 -0.0010207647 0.0036199379 0.002891667 -0.0095738989 -10.819192 0 1421800 -10.819192 -10.819192 0.0077791373 0.0026559832 0.014479143 0.0062022855 -10.819192 0 1421900 -10.819192 -10.819192 0.00030460162 0.00021148834 8.6399513e-05 0.00061591701 -10.819192 0 1421915 -10.819192 -10.819192 0.00031050992 0.00010643926 2.4554747e-05 0.00080053577 -10.819192 0 Loop time of 4.68274 on 1 procs for 759 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 = -10.8184040687 -10.8191919209 -10.8191919209 Force two-norm initial, final = 0.111079 2.16205e-06 Force max component initial, final = 0.108389 2.10388e-06 Final line search alpha, max atom move = 1 2.10388e-06 Iterations, force evaluations = 759 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9131 | 3.9131 | 3.9131 | 0.0 | 83.57 Neigh | 0.090476 | 0.090476 | 0.090476 | 0.0 | 1.93 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 3.66 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.03 Other | | 0.506 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1421915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421915 -10.810533 -10.810533 12.892342 -2.8166298 0.32255497 41.171102 -10.810533 0 1422000 -10.811289 -10.811289 -0.16758378 0.28865195 -0.99287456 0.20147126 -10.811289 0 1422100 -10.8113 -10.8113 -0.029733921 -0.18450814 -0.2818857 0.37719208 -10.8113 0 1422200 -10.811302 -10.811302 0.081027807 0.19946231 0.061464029 -0.017842922 -10.811302 0 1422300 -10.811303 -10.811303 0.0048355453 0.030447106 0.045805704 -0.061746175 -10.811303 0 1422400 -10.811303 -10.811303 0.038080282 0.036147773 0.055506631 0.022586442 -10.811303 0 1422470 -10.811303 -10.811303 1.1374508e-05 0.00014706006 0.00012127758 -0.00023421412 -10.811303 0 Loop time of 3.41909 on 1 procs for 555 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 = -10.810533157 -10.8113034425 -10.8113034425 Force two-norm initial, final = 0.110953 1.14471e-06 Force max component initial, final = 0.108265 6.15861e-07 Final line search alpha, max atom move = 1 6.15861e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7891 | 2.7891 | 2.7891 | 0.0 | 81.57 Neigh | 0.076285 | 0.076285 | 0.076285 | 0.0 | 2.23 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 5.37 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.058055 | 0.058055 | 0.058055 | 0.0 | 1.70 Other | | 0.312 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1422470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422470 -10.80346 -10.80346 11.999947 -3.154002 0.5742231 38.579619 -10.80346 0 1422500 -10.804082 -10.804082 0.27001308 0.19516194 0.43854195 0.17633536 -10.804082 0 1422600 -10.804132 -10.804132 0.11634498 0.24937189 0.064672385 0.034990652 -10.804132 0 1422700 -10.804133 -10.804133 0.028457798 -0.031057037 -0.029476766 0.1459072 -10.804133 0 1422800 -10.804133 -10.804133 0.0057027357 0.007952706 -0.0046876957 0.013843197 -10.804133 0 1422900 -10.804133 -10.804133 0.009446672 -0.0029063925 0.022471751 0.0087746574 -10.804133 0 1423000 -10.804133 -10.804133 -0.00049696292 -0.004077332 0.002626807 -4.0363778e-05 -10.804133 0 1423100 -10.804133 -10.804133 -0.0020336896 -0.0029497338 -0.00084492342 -0.0023064116 -10.804133 0 1423200 -10.804133 -10.804133 0.00079520592 0.00094754141 0.00055708285 0.0008809935 -10.804133 0 1423300 -10.804133 -10.804133 -3.5430908e-06 -1.2659772e-05 -2.2658485e-06 4.2963486e-06 -10.804133 0 1423307 -10.804133 -10.804133 -3.2240712e-07 -3.043249e-06 2.2575555e-06 -1.8152786e-07 -10.804133 0 Loop time of 5.13419 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 = -10.8034601466 -10.8041327081 -10.8041327081 Force two-norm initial, final = 0.104048 1.38328e-08 Force max component initial, final = 0.101504 8.01177e-09 Final line search alpha, max atom move = 1 8.01177e-09 Iterations, force evaluations = 837 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2749 | 4.2749 | 4.2749 | 0.0 | 83.26 Neigh | 0.050996 | 0.050996 | 0.050996 | 0.0 | 0.99 Comm | 0.1654 | 0.1654 | 0.1654 | 0.0 | 3.22 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.43 Other | | 0.6206 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1423307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423307 -10.797358 -10.797358 10.493352 -3.4467942 0.61453381 34.312316 -10.797358 0 1423400 -10.797891 -10.797891 -0.85528962 0.24364067 -1.4262913 -1.3832182 -10.797891 0 1423500 -10.797892 -10.797892 -0.024954222 -0.051690302 -0.038986583 0.015814219 -10.797892 0 1423600 -10.797892 -10.797892 0.0047176094 0.072306771 0.040725057 -0.098879 -10.797892 0 1423700 -10.797892 -10.797892 -0.0047023488 -0.01084669 -0.0029087659 -0.00035159059 -10.797892 0 1423800 -10.797892 -10.797892 6.463279e-05 0.00043141097 0.00028065523 -0.00051816783 -10.797892 0 1423817 -10.797892 -10.797892 1.3965854e-05 -9.5708915e-06 0.00013220123 -8.0732779e-05 -10.797892 0 Loop time of 3.13636 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 = -10.797357521 -10.7978921402 -10.7978921402 Force two-norm initial, final = 0.0926873 4.87244e-07 Force max component initial, final = 0.0903229 3.48147e-07 Final line search alpha, max atom move = 1 3.48147e-07 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6185 | 2.6185 | 2.6185 | 0.0 | 83.49 Neigh | 0.050489 | 0.050489 | 0.050489 | 0.0 | 1.61 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 4.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.03 Other | | 0.3289 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1423817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423817 -10.792279 -10.792279 8.7887937 -3.3909032 0.5477681 29.209516 -10.792279 0 1423900 -10.792665 -10.792665 -0.091695461 0.0025341286 -0.1951817 -0.082438812 -10.792665 0 1424000 -10.79267 -10.79267 -0.0093051335 0.15889518 0.046160807 -0.23297139 -10.79267 0 1424100 -10.79267 -10.79267 -0.00067731947 -0.019644508 0.019551839 -0.0019392894 -10.79267 0 1424200 -10.792671 -10.792671 0.017214534 0.014748599 0.022563797 0.014331204 -10.792671 0 1424300 -10.792671 -10.792671 -0.00072975958 -0.00032699547 -4.6751309e-05 -0.001815532 -10.792671 0 1424400 -10.792671 -10.792671 4.8572698e-05 7.1945512e-05 -0.00015870131 0.0002324739 -10.792671 0 1424500 -10.792671 -10.792671 1.6626095e-07 -3.8544902e-06 2.22044e-05 -1.7851127e-05 -10.792671 0 1424522 -10.792671 -10.792671 -5.1808153e-08 -4.5692119e-07 1.367131e-06 -1.0656342e-06 -10.792671 0 Loop time of 4.35736 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7922790584 -10.7926705114 -10.7926705114 Force two-norm initial, final = 0.0790366 6.29107e-09 Force max component initial, final = 0.076927 3.60182e-09 Final line search alpha, max atom move = 0.5 1.80091e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7425 | 3.7425 | 3.7425 | 0.0 | 85.89 Neigh | 0.10216 | 0.10216 | 0.10216 | 0.0 | 2.34 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 2.39 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.03 Other | | 0.4071 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424522 -10.788192 -10.788192 6.911827 -3.1714748 0.38319208 23.523764 -10.788192 0 1424600 -10.788451 -10.788451 -0.045938289 -0.2023846 0.13987958 -0.075309845 -10.788451 0 1424700 -10.788453 -10.788453 -0.059518862 0.10192088 -0.025828743 -0.25464872 -10.788453 0 1424800 -10.788453 -10.788453 0.0014564205 0.0076036792 0.0018961423 -0.0051305599 -10.788453 0 1424877 -10.788453 -10.788453 -6.1955918e-07 -4.5175606e-05 4.6000015e-05 -2.6830866e-06 -10.788453 0 Loop time of 2.16893 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7881924275 -10.7884525941 -10.7884525941 Force two-norm initial, final = 0.0638226 3.23832e-07 Force max component initial, final = 0.0619785 1.21233e-07 Final line search alpha, max atom move = 0.5 6.06164e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 80.89 Neigh | 0.048295 | 0.048295 | 0.048295 | 0.0 | 2.23 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 6.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.2299 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1424877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424877 -10.785031 -10.785031 5.1721317 -2.6322422 0.21033161 17.938306 -10.785031 0 1424900 -10.785172 -10.785172 0.49849179 0.56678744 0.86804231 0.060645612 -10.785172 0 1425000 -10.785187 -10.785187 -0.020831466 0.03049071 -0.1120216 0.01903649 -10.785187 0 1425100 -10.785188 -10.785188 0.10931908 0.24020175 0.02165464 0.06610086 -10.785188 0 1425200 -10.785188 -10.785188 0.00040300651 -0.067313021 0.0046992096 0.063822831 -10.785188 0 1425300 -10.785188 -10.785188 0.0094467066 0.021196321 -0.0046720273 0.011815826 -10.785188 0 1425400 -10.785188 -10.785188 0.0074971425 0.0020111613 0.016325458 0.0041548078 -10.785188 0 1425500 -10.785188 -10.785188 0.0006131992 0.0014495679 -0.00068201307 0.0010720428 -10.785188 0 1425593 -10.785188 -10.785188 3.2909794e-08 6.835838e-09 3.8821443e-07 -2.9632089e-07 -10.785188 0 Loop time of 4.33456 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7850313694 -10.7851879362 -10.7851879362 Force two-norm initial, final = 0.048776 4.62378e-08 Force max component initial, final = 0.0472783 9.47114e-09 Final line search alpha, max atom move = 0.5 4.73557e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7435 | 3.7435 | 3.7435 | 0.0 | 86.36 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.50 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.38 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.03 Other | | 0.4647 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1425593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425593 -10.782753 -10.782753 3.6663388 -1.781724 0.11242779 12.668313 -10.782753 0 1425600 -10.782807 -10.782807 -0.32099483 -0.61022961 -0.58380245 0.23104758 -10.782807 0 1425700 -10.782834 -10.782834 0.064478197 -0.0031888324 0.20700573 -0.010382312 -10.782834 0 1425800 -10.782834 -10.782834 0.01058047 0.091003285 -0.037225548 -0.022036326 -10.782834 0 1425900 -10.782834 -10.782834 0.02031888 0.072039004 -0.020670697 0.0095883332 -10.782834 0 1426000 -10.782834 -10.782834 0.0013210127 -0.0014863692 0.0021621292 0.0032872782 -10.782834 0 1426100 -10.782834 -10.782834 -5.7556974e-05 -0.0002127974 -9.8897465e-05 0.00013902395 -10.782834 0 1426200 -10.782834 -10.782834 -1.4092311e-05 -1.1494805e-05 -2.0681268e-05 -1.010086e-05 -10.782834 0 1426286 -10.782834 -10.782834 3.214645e-08 1.3258593e-07 8.1162789e-08 -1.1730937e-07 -10.782834 0 Loop time of 4.17058 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7827527059 -10.7828340664 -10.7828340664 Force two-norm initial, final = 0.0344461 9.04018e-10 Force max component initial, final = 0.0333974 3.49609e-10 Final line search alpha, max atom move = 1 3.49609e-10 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5768 | 3.5768 | 3.5768 | 0.0 | 85.76 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 0.47 Comm | 0.1799 | 0.1799 | 0.1799 | 0.0 | 4.31 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.52 Other | | 0.3723 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426286 -10.781336 -10.781336 2.3378443 -0.7759703 0.12450621 7.6649971 -10.781336 0 1426300 -10.781364 -10.781364 0.76464205 1.9081398 0.87896484 -0.49317846 -10.781364 0 1426400 -10.781368 -10.781368 -0.022032576 -0.16879919 0.080598908 0.022102551 -10.781368 0 1426500 -10.781368 -10.781368 -0.0058507126 -0.043381326 0.032741122 -0.006911934 -10.781368 0 1426600 -10.781368 -10.781368 -0.011345798 -0.053965755 0.032848144 -0.012919784 -10.781368 0 1426700 -10.781368 -10.781368 0.0073311043 0.040038676 -0.050195423 0.03215006 -10.781368 0 1426800 -10.781368 -10.781368 0.0050204059 -0.0044250905 0.0056696448 0.013816663 -10.781368 0 1426900 -10.781368 -10.781368 0.0010343967 0.00090183263 0.0014617493 0.00073960802 -10.781368 0 1427000 -10.781368 -10.781368 -2.790953e-05 -1.8746312e-05 -3.6838567e-05 -2.814371e-05 -10.781368 0 1427012 -10.781368 -10.781368 2.5344567e-05 2.519685e-05 5.4793769e-05 -3.9569194e-06 -10.781368 0 Loop time of 4.33564 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 = -10.7813361174 -10.7813680033 -10.7813680033 Force two-norm initial, final = 0.0207833 1.82656e-07 Force max component initial, final = 0.0202111 1.44496e-07 Final line search alpha, max atom move = 1 1.44496e-07 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7466 | 3.7466 | 3.7466 | 0.0 | 86.41 Neigh | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.52 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 3.23 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.50 Other | | 0.4044 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1427012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427012 -10.780783 -10.780783 0.83763334 -0.27893723 0.068335579 2.7235017 -10.780783 0 1427100 -10.780788 -10.780788 -0.07481272 -0.060545934 -0.10229136 -0.061600865 -10.780788 0 1427200 -10.780789 -10.780789 -0.063831245 -0.023810394 -0.1000595 -0.067623836 -10.780789 0 1427300 -10.780789 -10.780789 -0.066275098 -0.080736255 -0.071614066 -0.046474973 -10.780789 0 1427400 -10.780789 -10.780789 0.0019282958 0.0069499759 0.0011287635 -0.0022938521 -10.780789 0 1427500 -10.780789 -10.780789 -0.0013949363 -0.0059100545 0.00049295165 0.001232294 -10.780789 0 1427600 -10.780789 -10.780789 0.00036726262 0.0011862396 8.2832488e-05 -0.00016728421 -10.780789 0 1427700 -10.780789 -10.780789 -1.8629032e-05 -2.8076694e-05 -2.0365479e-05 -7.4449234e-06 -10.780789 0 1427728 -10.780789 -10.780789 5.3482466e-08 1.406613e-07 1.0626248e-08 9.1598539e-09 -10.780789 0 Loop time of 4.26177 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7807834531 -10.7807889013 -10.7807889013 Force two-norm initial, final = 0.00745269 4.06227e-09 Force max component initial, final = 0.00718221 9.44527e-10 Final line search alpha, max atom move = 0.5 4.72263e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.786 | 3.786 | 3.786 | 0.0 | 88.84 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.03 Comm | 0.041561 | 0.041561 | 0.041561 | 0.0 | 0.98 Output | 0.040974 | 0.040974 | 0.040974 | 0.0 | 0.96 Modify | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.51 Other | | 0.3703 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427728 -10.781106 -10.781106 -0.79435473 -0.21062058 -0.011548323 -2.1608953 -10.781106 0 1427800 -10.781108 -10.781108 0.054104765 0.026037835 0.15465856 -0.018382103 -10.781108 0 1427900 -10.781108 -10.781108 -0.020144241 -0.069415633 -0.069895421 0.07887833 -10.781108 0 1428000 -10.781108 -10.781108 -0.00070033608 -0.00041683703 -0.0017693528 8.5181595e-05 -10.781108 0 1428083 -10.781108 -10.781108 8.1676826e-08 -4.5055099e-06 4.1150505e-06 6.3548994e-07 -10.781108 0 Loop time of 2.12394 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7811056122 -10.7811084032 -10.7811084032 Force two-norm initial, final = 0.00584845 1.25564e-07 Force max component initial, final = 0.0056988 2.85105e-08 Final line search alpha, max atom move = 0.5 1.42552e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9731 | 1.9731 | 1.9731 | 0.0 | 92.90 Neigh | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.05 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.60 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1362 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428083 -10.782291 -10.782291 -2.2428703 0.10637631 -0.076613245 -6.758374 -10.782291 0 1428100 -10.782311 -10.782311 0.59444901 2.7007713 -0.32174755 -0.59567674 -10.782311 0 1428200 -10.782314 -10.782314 0.056697901 0.012724833 -0.0014220729 0.15879094 -10.782314 0 1428300 -10.782314 -10.782314 0.0224007 0.11580767 -0.040146314 -0.0084592565 -10.782314 0 1428400 -10.782314 -10.782314 0.0080597796 0.035321477 0.0016207614 -0.0127629 -10.782314 0 1428500 -10.782314 -10.782314 0.0069674803 0.0015978073 0.016344841 0.0029597929 -10.782314 0 1428600 -10.782314 -10.782314 8.7261001e-05 0.00019539051 0.00017706023 -0.00011066774 -10.782314 0 1428700 -10.782314 -10.782314 4.5496556e-05 5.8929032e-05 7.5033018e-05 2.5276176e-06 -10.782314 0 1428800 -10.782314 -10.782314 -1.9285121e-06 -1.9177563e-06 -1.9518844e-06 -1.9158956e-06 -10.782314 0 1428810 -10.782314 -10.782314 -2.0653024e-07 -2.9883848e-07 -3.2525831e-07 4.5060672e-09 -10.782314 0 Loop time of 4.33575 on 1 procs for 727 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 = -10.7822911989 -10.7823142192 -10.7823142192 Force two-norm initial, final = 0.0181713 1.66523e-09 Force max component initial, final = 0.0178228 8.57661e-10 Final line search alpha, max atom move = 1 8.57661e-10 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9764 | 3.9764 | 3.9764 | 0.0 | 91.71 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.02 Comm | 0.066288 | 0.066288 | 0.066288 | 0.0 | 1.53 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.03 Other | | 0.2903 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428810 -10.78433 -10.78433 -3.3327783 1.0413337 -0.050660912 -10.989008 -10.78433 0 1428900 -10.784391 -10.784391 -0.0061419714 0.10054472 0.17444439 -0.29341502 -10.784391 0 1429000 -10.784393 -10.784393 -0.0015606556 -0.038223917 0.0069342793 0.026607671 -10.784393 0 1429100 -10.784393 -10.784393 0.013055959 0.038893556 -0.019180353 0.019454672 -10.784393 0 1429200 -10.784393 -10.784393 8.5542523e-06 -0.00029087416 -0.00021220266 0.00052873958 -10.784393 0 1429300 -10.784393 -10.784393 -1.6601134e-05 -4.2029246e-06 4.4798887e-05 -9.0399365e-05 -10.784393 0 1429305 -10.784393 -10.784393 1.0539872e-06 -6.3434853e-05 -2.4890187e-05 9.1487002e-05 -10.784393 0 Loop time of 2.95104 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 = -10.7843302963 -10.7843930424 -10.7843930424 Force two-norm initial, final = 0.0296912 3.21985e-07 Force max component initial, final = 0.0289763 2.41236e-07 Final line search alpha, max atom move = 1 2.41236e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2125 | 2.2125 | 2.2125 | 0.0 | 74.97 Neigh | 0.0053451 | 0.0053451 | 0.0053451 | 0.0 | 0.18 Comm | 0.1851 | 0.1851 | 0.1851 | 0.0 | 6.27 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.72 Other | | 0.5266 | | | 17.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429305 -10.787233 -10.787233 -4.3355984 2.1022819 -0.044968841 -15.064108 -10.787233 0 1429400 -10.787354 -10.787354 -0.10547534 0.171518 -0.32731379 -0.16063024 -10.787354 0 1429500 -10.787354 -10.787354 -0.055708181 0.054270126 -0.15231851 -0.069076157 -10.787354 0 1429600 -10.787355 -10.787355 -0.05671461 0.017724285 -0.1003714 -0.087496712 -10.787355 0 1429700 -10.787355 -10.787355 -0.012899654 -0.047917291 -0.043692132 0.052910462 -10.787355 0 1429800 -10.787355 -10.787355 -0.011044052 -0.015040408 -0.0058490441 -0.012242705 -10.787355 0 1429900 -10.787355 -10.787355 -6.2743529e-05 0.0068548002 -0.0035403762 -0.0035026546 -10.787355 0 1430000 -10.787355 -10.787355 0.00062018032 0.00076243117 0.0010535844 4.4525429e-05 -10.787355 0 1430100 -10.787355 -10.787355 -0.00068913852 -0.0051515495 0.0027799794 0.00030415455 -10.787355 0 1430200 -10.787355 -10.787355 0.00019568716 0.00018568494 0.00038365043 1.7726106e-05 -10.787355 0 1430300 -10.787355 -10.787355 7.0759002e-05 3.5808576e-05 0.00011259067 6.3877763e-05 -10.787355 0 1430323 -10.787355 -10.787355 2.4549234e-05 0.00010127902 -5.1055131e-05 2.3423815e-05 -10.787355 0 Loop time of 6.06756 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7872334513 -10.7873549365 -10.7873549365 Force two-norm initial, final = 0.0409235 3.22194e-07 Force max component initial, final = 0.0397148 2.6694e-07 Final line search alpha, max atom move = 1 2.6694e-07 Iterations, force evaluations = 1018 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9645 | 4.9645 | 4.9645 | 0.0 | 81.82 Neigh | 0.067125 | 0.067125 | 0.067125 | 0.0 | 1.11 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 2.41 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.022365 | 0.022365 | 0.022365 | 0.0 | 0.37 Other | | 0.8669 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430323 -10.791031 -10.791031 -5.5590803 2.7928867 -0.19080367 -19.279324 -10.791031 0 1430400 -10.79123 -10.79123 1.1070809 0.88358901 0.67808818 1.7595656 -10.79123 0 1430500 -10.791232 -10.791232 0.16663644 -0.039667823 0.4088834 0.13069373 -10.791232 0 1430600 -10.791233 -10.791233 0.14227679 0.19427771 0.010344219 0.22220845 -10.791233 0 1430700 -10.791234 -10.791234 0.030130669 -0.11394424 -0.019413741 0.22374999 -10.791234 0 1430800 -10.791234 -10.791234 -0.0094739542 0.0038617233 -0.048897259 0.016613673 -10.791234 0 1430900 -10.791234 -10.791234 -0.0028190492 -0.0073465324 -0.0015103447 0.00039972966 -10.791234 0 1431000 -10.791234 -10.791234 -0.000348762 -0.00059547897 0.00059523664 -0.0010460437 -10.791234 0 1431100 -10.791234 -10.791234 7.2308188e-06 4.5075346e-05 -6.559127e-05 4.220838e-05 -10.791234 0 1431144 -10.791234 -10.791234 2.7976093e-06 -5.4666407e-05 5.244896e-05 1.0610275e-05 -10.791234 0 Loop time of 4.8953 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7910308439 -10.7912338418 -10.7912338418 Force two-norm initial, final = 0.052414 2.02211e-07 Force max component initial, final = 0.0508158 1.44038e-07 Final line search alpha, max atom move = 1 1.44038e-07 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0743 | 4.0743 | 4.0743 | 0.0 | 83.23 Neigh | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.44 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 2.17 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.03 Other | | 0.6911 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1431144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431144 -10.795769 -10.795769 -6.9790445 3.1258192 -0.37335098 -23.689602 -10.795769 0 1431200 -10.796055 -10.796055 0.74052163 1.0990176 0.23373166 0.88881562 -10.796055 0 1431300 -10.796076 -10.796076 -0.031272117 -0.061047855 0.008355715 -0.041124212 -10.796076 0 1431400 -10.796077 -10.796077 0.06487461 0.17184092 -0.23957875 0.26236166 -10.796077 0 1431500 -10.796078 -10.796078 0.067200551 0.17180243 -0.60671241 0.63651163 -10.796078 0 1431600 -10.796078 -10.796078 -0.063686441 -0.045787276 -0.10141569 -0.043856356 -10.796078 0 1431700 -10.796078 -10.796078 -0.004927769 0.0013206503 -0.0061239636 -0.0099799938 -10.796078 0 1431800 -10.796078 -10.796078 0.0030246232 0.003595927 0.01299913 -0.0075211868 -10.796078 0 1431900 -10.796078 -10.796078 -0.00032836843 -0.00055580583 0.0017938513 -0.0022231508 -10.796078 0 1432000 -10.796078 -10.796078 -0.00016136851 -0.0038121932 0.00059921735 0.0027288704 -10.796078 0 1432100 -10.796078 -10.796078 -6.5718053e-05 0.00025676016 -0.00062908944 0.00017517512 -10.796078 0 1432200 -10.796078 -10.796078 -3.0660108e-07 -1.5254828e-05 9.7508833e-06 4.5841419e-06 -10.796078 0 1432300 -10.796078 -10.796078 0.00018022234 9.7636934e-05 0.00016314744 0.00027988263 -10.796078 0 1432400 -10.796078 -10.796078 -0.00038501985 -0.00046121927 -0.00025935925 -0.00043448104 -10.796078 0 1432500 -10.796078 -10.796078 1.6636863e-05 1.435513e-05 2.2858971e-05 1.2696487e-05 -10.796078 0 1432550 -10.796078 -10.796078 -5.6606072e-08 2.7814107e-08 4.5913229e-08 -2.4354555e-07 -10.796078 0 Loop time of 8.44183 on 1 procs for 1406 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7957686522 -10.7960780013 -10.7960780013 Force two-norm initial, final = 0.0642741 1.99863e-09 Force max component initial, final = 0.0624215 6.41743e-10 Final line search alpha, max atom move = 0.5 3.20871e-10 Iterations, force evaluations = 1406 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9741 | 6.9741 | 6.9741 | 0.0 | 82.61 Neigh | 0.032015 | 0.032015 | 0.032015 | 0.0 | 0.38 Comm | 0.2501 | 0.2501 | 0.2501 | 0.0 | 2.96 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.01 Modify | 0.002717 | 0.002717 | 0.002717 | 0.0 | 0.03 Other | | 1.182 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1432550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432550 -10.801488 -10.801488 -8.486908 3.0542698 -0.52435548 -27.990638 -10.801488 0 1432600 -10.801905 -10.801905 0.40546811 -2.138005 1.7666062 1.5878031 -10.801905 0 1432700 -10.801921 -10.801921 -0.1003985 -0.030355406 -0.41329463 0.14245453 -10.801921 0 1432800 -10.801921 -10.801921 -0.07567473 -0.013097622 -0.1198969 -0.094029669 -10.801921 0 1432900 -10.801921 -10.801921 0.075267863 0.20520142 0.025939436 -0.0053372652 -10.801921 0 1433000 -10.801922 -10.801922 0.0048256732 0.008389434 -0.0037047711 0.0097923567 -10.801922 0 1433100 -10.801922 -10.801922 -0.007562872 -0.009906976 -0.0049171099 -0.00786453 -10.801922 0 1433200 -10.801922 -10.801922 0.00017582095 0.00037115175 0.000159429 -3.1179049e-06 -10.801922 0 1433255 -10.801922 -10.801922 -8.9902954e-08 -8.3032593e-07 4.7147753e-07 8.9139535e-08 -10.801922 0 Loop time of 4.27482 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8014876529 -10.8019215247 -10.8019215247 Force two-norm initial, final = 0.0757195 6.25877e-08 Force max component initial, final = 0.0737269 1.54241e-08 Final line search alpha, max atom move = 1 1.54241e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7501 | 3.7501 | 3.7501 | 0.0 | 87.73 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 3.19 Comm | 0.099613 | 0.099613 | 0.099613 | 0.0 | 2.33 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.03 Other | | 0.2873 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1433255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433255 -10.808155 -10.808155 -9.7689779 2.7710408 -0.56186336 -31.516111 -10.808155 0 1433300 -10.808681 -10.808681 -1.1899298 -2.9418159 0.052874161 -0.68084773 -10.808681 0 1433400 -10.8087 -10.8087 0.2696081 -0.22356718 0.58421117 0.44818032 -10.8087 0 1433500 -10.808704 -10.808704 -0.043204209 -0.18351782 -0.33164262 0.38554782 -10.808704 0 1433600 -10.808707 -10.808707 -0.029764581 0.33291818 -0.13641089 -0.28580104 -10.808707 0 1433700 -10.808711 -10.808711 -0.068001956 -0.034929277 -0.053446711 -0.11562988 -10.808711 0 1433800 -10.808711 -10.808711 -0.010095689 -0.0048634789 -0.013312328 -0.01211126 -10.808711 0 1433900 -10.808711 -10.808711 -0.010150514 -0.0012791859 -0.018553723 -0.010618635 -10.808711 0 1434000 -10.808711 -10.808711 -2.3759308e-05 -9.0493007e-05 -5.5155063e-06 2.4730591e-05 -10.808711 0 1434100 -10.808711 -10.808711 1.000186e-05 1.3732001e-05 1.522594e-06 1.4750987e-05 -10.808711 0 1434185 -10.808711 -10.808711 5.7628644e-08 -3.1166269e-07 3.5408048e-07 1.3046814e-07 -10.808711 0 Loop time of 5.62854 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8081547372 -10.8087106911 -10.8087106911 Force two-norm initial, final = 0.0850843 1.2915e-09 Force max component initial, final = 0.082976 9.31831e-10 Final line search alpha, max atom move = 1 9.31831e-10 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6596 | 4.6596 | 4.6596 | 0.0 | 82.78 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 2.11 Comm | 0.23822 | 0.23822 | 0.23822 | 0.0 | 4.23 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.03 Other | | 0.6098 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1434185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434185 -10.815613 -10.815613 -10.531091 2.5706078 -0.35092373 -33.812957 -10.815613 0 1434200 -10.81613 -10.81613 1.7364051 -0.0096700578 0.58739731 4.6314879 -10.81613 0 1434300 -10.816256 -10.816256 0.2003098 0.35290262 0.16314139 0.084885405 -10.816256 0 1434400 -10.81626 -10.81626 0.13523964 0.25944209 0.20059276 -0.054315924 -10.81626 0 1434500 -10.816262 -10.816262 0.21082339 -0.0066569299 0.14644154 0.49268556 -10.816262 0 1434600 -10.816265 -10.816265 0.093835436 0.13229883 -0.047736861 0.19694434 -10.816265 0 1434700 -10.816265 -10.816265 -8.5097438e-05 0.000252211 0.0072997512 -0.0078072545 -10.816265 0 1434800 -10.816265 -10.816265 -0.00053018845 -0.0010684182 -0.00090554053 0.00038339341 -10.816265 0 1434891 -10.816265 -10.816265 -4.7657444e-09 -2.0434549e-06 2.4660733e-06 -4.3691566e-07 -10.816265 0 Loop time of 4.35739 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.815613217 -10.8162647813 -10.8162647813 Force two-norm initial, final = 0.0912145 2.39002e-07 Force max component initial, final = 0.0889792 5.23593e-08 Final line search alpha, max atom move = 0.5 2.61796e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5658 | 3.5658 | 3.5658 | 0.0 | 81.83 Neigh | 0.2135 | 0.2135 | 0.2135 | 0.0 | 4.90 Comm | 0.20666 | 0.20666 | 0.20666 | 0.0 | 4.74 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.03 Other | | 0.3698 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 49 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 : 1434891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434891 -10.823566 -10.823566 -10.796611 2.0940638 0.11868825 -34.602584 -10.823566 0 1434900 -10.824036 -10.824036 -2.5618823 -0.29303705 2.4865845 -9.8791944 -10.824036 0 1435000 -10.824255 -10.824255 0.13011545 0.39488812 0.63450621 -0.63904797 -10.824255 0 1435100 -10.824257 -10.824257 0.19257542 0.20696405 0.11419893 0.25656329 -10.824257 0 1435200 -10.824259 -10.824259 0.0081532308 0.16884661 0.038175146 -0.18256206 -10.824259 0 1435300 -10.824261 -10.824261 0.25723302 -0.028689532 0.3402124 0.46017619 -10.824261 0 1435400 -10.824261 -10.824261 -0.0069950555 -0.0076137333 -0.024448365 0.011076932 -10.824261 0 1435500 -10.824261 -10.824261 -0.00034885587 -0.00052648623 -0.00035387008 -0.00016621129 -10.824261 0 1435595 -10.824261 -10.824261 5.3405669e-07 2.0301541e-05 -9.0478146e-06 -9.6515563e-06 -10.824261 0 Loop time of 4.29248 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.823565866 -10.8242612069 -10.8242612069 Force two-norm initial, final = 0.0932804 8.30904e-08 Force max component initial, final = 0.0910103 5.33617e-08 Final line search alpha, max atom move = 0.5 2.66809e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3332 | 3.3332 | 3.3332 | 0.0 | 77.65 Neigh | 0.14119 | 0.14119 | 0.14119 | 0.0 | 3.29 Comm | 0.23057 | 0.23057 | 0.23057 | 0.0 | 5.37 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.51 Other | | 0.5655 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 36 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 : 1435595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435595 -10.831536 -10.831536 -10.586893 1.0189268 0.73030773 -33.509914 -10.831536 0 1435600 -10.831975 -10.831975 7.4309023 9.7816748 11.850786 0.66024633 -10.831975 0 1435700 -10.832183 -10.832183 3.3905085 4.8937424 3.7511222 1.526661 -10.832183 0 1435800 -10.832196 -10.832196 -0.043747667 -0.0200396 -0.00074332752 -0.11046007 -10.832196 0 1435900 -10.832197 -10.832197 -0.11610635 -0.072216478 -0.13666311 -0.13943947 -10.832197 0 1436000 -10.832198 -10.832198 0.0050487849 0.0049884294 0.0054795382 0.004678387 -10.832198 0 1436100 -10.832198 -10.832198 -0.00088815764 -0.00032337608 -0.00018112845 -0.0021599684 -10.832198 0 1436200 -10.832198 -10.832198 -7.320427e-05 -0.00040776138 -0.00033524096 0.00052338953 -10.832198 0 1436300 -10.832198 -10.832198 3.5010324e-08 -3.936185e-06 3.3595043e-06 6.8171164e-07 -10.832198 0 1436314 -10.832198 -10.832198 -4.6899162e-05 -2.5918564e-05 -2.3521147e-05 -9.1257775e-05 -10.832198 0 Loop time of 4.38654 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8315358393 -10.8321978896 -10.8321978896 Force two-norm initial, final = 0.0902668 3.41815e-07 Force max component initial, final = 0.0880917 2.39923e-07 Final line search alpha, max atom move = 0.5 1.19961e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5096 | 3.5096 | 3.5096 | 0.0 | 80.01 Neigh | 0.11385 | 0.11385 | 0.11385 | 0.0 | 2.60 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 2.85 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.50 Other | | 0.616 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1436314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436314 -10.83885 -10.83885 -9.5601104 -0.48513942 1.6589085 -29.8541 -10.83885 0 1436400 -10.839374 -10.839374 -0.59097879 -0.49214914 -0.13993552 -1.1408517 -10.839374 0 1436500 -10.839377 -10.839377 -0.023495722 -0.14429849 -0.10537009 0.17918141 -10.839377 0 1436600 -10.839378 -10.839378 0.10842527 0.0088051888 0.0081426401 0.30832798 -10.839378 0 1436700 -10.83938 -10.83938 0.0070316867 -0.07786047 -0.063955069 0.1629106 -10.83938 0 1436800 -10.83938 -10.83938 0.010495412 0.020624336 0.018346618 -0.007484718 -10.83938 0 1436900 -10.83938 -10.83938 -0.0091438645 0.00061819031 0.0064952893 -0.034545073 -10.83938 0 1437000 -10.83938 -10.83938 -0.0017099911 -0.0018918372 -0.001742172 -0.0014959642 -10.83938 0 1437100 -10.83938 -10.83938 0.0004296646 4.2614103e-05 0.00089449365 0.00035188604 -10.83938 0 1437200 -10.83938 -10.83938 0.00016277548 0.00023413674 -2.3527577e-05 0.00027771729 -10.83938 0 1437258 -10.83938 -10.83938 0.00024979306 6.0388906e-05 0.00055126232 0.00013772795 -10.83938 0 Loop time of 5.68405 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 = -10.8388504703 -10.8393798576 -10.8393798576 Force two-norm initial, final = 0.0805177 1.50606e-06 Force max component initial, final = 0.0784438 1.44791e-06 Final line search alpha, max atom move = 1 1.44791e-06 Iterations, force evaluations = 944 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7342 | 4.7342 | 4.7342 | 0.0 | 83.29 Neigh | 0.073073 | 0.073073 | 0.073073 | 0.0 | 1.29 Comm | 0.20958 | 0.20958 | 0.20958 | 0.0 | 3.69 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.39 Other | | 0.6447 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437258 -10.844665 -10.844665 -7.4338156 -2.2664748 3.0207483 -23.05572 -10.844665 0 1437300 -10.844959 -10.844959 -1.8578594 -2.4143199 -0.33220725 -2.827051 -10.844959 0 1437400 -10.844978 -10.844978 -0.30126683 -0.5492096 -0.66669395 0.31210306 -10.844978 0 1437500 -10.844981 -10.844981 -0.22770694 -0.17965105 -0.34572644 -0.15774333 -10.844981 0 1437600 -10.844982 -10.844982 -0.13653612 -0.14166965 -0.30744214 0.039503417 -10.844982 0 1437700 -10.844983 -10.844983 -0.0080686169 -0.015886782 -0.012408336 0.004089267 -10.844983 0 1437800 -10.844983 -10.844983 0.030317441 0.039833422 0.030300545 0.020818355 -10.844983 0 1437900 -10.844983 -10.844983 -0.0010314681 -0.0014413112 -0.00092212012 -0.00073097305 -10.844983 0 1437964 -10.844983 -10.844983 -7.5457583e-07 2.9658514e-06 -2.4755135e-06 -2.7540655e-06 -10.844983 0 Loop time of 4.36145 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8446650907 -10.8449832866 -10.8449832866 Force two-norm initial, final = 0.0629066 4.7694e-07 Force max component initial, final = 0.0605558 1.46225e-07 Final line search alpha, max atom move = 0.5 7.31124e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6856 | 3.6856 | 3.6856 | 0.0 | 84.50 Neigh | 0.13399 | 0.13399 | 0.13399 | 0.0 | 3.07 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 4.64 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.03 Other | | 0.3379 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1437964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437964 -10.848177 -10.848177 -4.376817 -4.2016875 4.6094098 -13.538173 -10.848177 0 1438000 -10.848286 -10.848286 0.37354724 0.63609679 0.55395588 -0.069410945 -10.848286 0 1438100 -10.848291 -10.848291 0.026210461 0.072576802 -0.0076654619 0.013720042 -10.848291 0 1438200 -10.848291 -10.848291 0.020112439 0.026283381 0.080438585 -0.046384648 -10.848291 0 1438300 -10.848291 -10.848291 -0.0063833328 -0.035939314 -0.002488526 0.019277842 -10.848291 0 1438400 -10.848291 -10.848291 -0.011238414 -0.013839446 -0.0071750704 -0.012700727 -10.848291 0 1438500 -10.848291 -10.848291 -2.9279187e-06 2.7127235e-06 -4.0601137e-06 -7.4363659e-06 -10.848291 0 1438600 -10.848291 -10.848291 5.9343052e-08 1.0432487e-07 9.6205313e-08 -2.2501026e-08 -10.848291 0 1438621 -10.848291 -10.848291 -8.3593599e-08 -1.1628125e-07 -4.3813325e-08 -9.0686221e-08 -10.848291 0 Loop time of 3.93375 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8481772975 -10.8482911719 -10.8482911719 Force two-norm initial, final = 0.0400342 4.11869e-10 Force max component initial, final = 0.0355473 3.05283e-10 Final line search alpha, max atom move = 1 3.05283e-10 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2287 | 3.2287 | 3.2287 | 0.0 | 82.08 Neigh | 0.046537 | 0.046537 | 0.046537 | 0.0 | 1.18 Comm | 0.16639 | 0.16639 | 0.16639 | 0.0 | 4.23 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.55 Other | | 0.4702 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438621 -10.848969 -10.848969 -0.82705926 -5.9773528 6.1456306 -2.6494556 -10.848969 0 1438700 -10.848981 -10.848981 -0.14868987 -0.18462319 0.0035319506 -0.26497836 -10.848981 0 1438800 -10.848981 -10.848981 0.034627328 0.053291556 0.026117098 0.024473329 -10.848981 0 1438900 -10.848981 -10.848981 0.033306276 0.028526863 0.048393541 0.022998423 -10.848981 0 1439000 -10.848981 -10.848981 -0.002729994 0.0012454398 0.016010168 -0.02544559 -10.848981 0 1439100 -10.848981 -10.848981 -0.0049052168 -0.0084572554 -0.0015033045 -0.0047550907 -10.848981 0 1439200 -10.848981 -10.848981 0.0010104204 0.0037288822 -0.0022611607 0.0015635396 -10.848981 0 1439300 -10.848981 -10.848981 9.8813407e-05 0.00016530603 3.5105307e-05 9.6028885e-05 -10.848981 0 1439400 -10.848981 -10.848981 5.0711853e-07 -1.1139126e-06 1.6290901e-06 1.0061781e-06 -10.848981 0 1439472 -10.848981 -10.848981 -2.5958285e-06 2.9637702e-07 -3.7118466e-06 -4.3720158e-06 -10.848981 0 Loop time of 5.06532 on 1 procs for 851 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8489694318 -10.8489813344 -10.8489813344 Force two-norm initial, final = 0.0236919 1.52629e-08 Force max component initial, final = 0.0161339 1.14778e-08 Final line search alpha, max atom move = 1 1.14778e-08 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3709 | 4.3709 | 4.3709 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 3.33 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.062878 | 0.062878 | 0.062878 | 0.0 | 1.24 Other | | 0.4629 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1439472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439472 -10.847225 -10.847225 2.5214407 -7.2930811 7.2703991 7.5870042 -10.847225 0 1439500 -10.847261 -10.847261 -0.083701496 -0.070525546 -0.10917307 -0.071405877 -10.847261 0 1439600 -10.847263 -10.847263 0.043345164 0.14701333 -0.017366077 0.00038824067 -10.847263 0 1439700 -10.847263 -10.847263 0.027832383 -0.047076305 0.09554434 0.035029113 -10.847263 0 1439800 -10.847263 -10.847263 0.0047994023 0.0038361015 -0.00026701121 0.010829117 -10.847263 0 1439900 -10.847263 -10.847263 0.011126934 0.010136787 0.010084935 0.01315908 -10.847263 0 1440000 -10.847263 -10.847263 -0.0014164581 -0.0013642796 -0.0010083562 -0.0018767385 -10.847263 0 1440087 -10.847263 -10.847263 -6.6179931e-05 -0.00012020362 -5.9624845e-05 -1.8711329e-05 -10.847263 0 Loop time of 3.69118 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8472250278 -10.8472632805 -10.8472632805 Force two-norm initial, final = 0.0339226 3.95839e-07 Force max component initial, final = 0.0199173 3.15649e-07 Final line search alpha, max atom move = 1 3.15649e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1909 | 3.1909 | 3.1909 | 0.0 | 86.45 Neigh | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.06 Comm | 0.18945 | 0.18945 | 0.18945 | 0.0 | 5.13 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.03 Other | | 0.3072 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1440087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440087 -10.843625 -10.843625 5.0829665 -7.9424551 7.720922 15.470432 -10.843625 0 1440100 -10.843733 -10.843733 -0.22148883 0.173802 -0.25970331 -0.57856517 -10.843733 0 1440200 -10.843757 -10.843757 -0.0041400724 -0.0013325611 -0.011921902 0.00083424553 -10.843757 0 1440300 -10.843758 -10.843758 0.00033590954 -0.003763471 0.020371821 -0.015600622 -10.843758 0 1440400 -10.843758 -10.843758 -0.048771376 -0.060787546 -0.021403966 -0.064122616 -10.843758 0 1440500 -10.843758 -10.843758 0.00038988802 0.00045827887 0.00098464514 -0.00027325996 -10.843758 0 1440600 -10.843758 -10.843758 6.7222706e-05 -8.252685e-05 8.4242394e-05 0.00019995257 -10.843758 0 1440658 -10.843758 -10.843758 1.2510391e-06 -4.742152e-07 2.0565884e-06 2.1707441e-06 -10.843758 0 Loop time of 3.46053 on 1 procs for 571 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 = -10.8436249612 -10.8437575786 -10.8437575786 Force two-norm initial, final = 0.0508314 1.06292e-08 Force max component initial, final = 0.0406164 5.69878e-09 Final line search alpha, max atom move = 1 5.69878e-09 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9298 | 2.9298 | 2.9298 | 0.0 | 84.66 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.66 Comm | 0.077727 | 0.077727 | 0.077727 | 0.0 | 2.25 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.03 Other | | 0.4287 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1440658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440658 -10.84763 -10.84763 -5.1536375 -0.72654619 1.6105918 -16.344958 -10.84763 0 1440700 -10.847763 -10.847763 0.64469224 0.99563251 1.5537488 -0.61530461 -10.847763 0 1440800 -10.847779 -10.847779 0.27921276 0.38489516 0.85407183 -0.40132872 -10.847779 0 1440900 -10.847783 -10.847783 -0.19256603 -0.10965229 0.10124833 -0.56929414 -10.847783 0 1441000 -10.847784 -10.847784 -0.1067453 -0.17283075 -0.11030473 -0.037100415 -10.847784 0 1441100 -10.847784 -10.847784 -0.023063683 0.0015035068 -0.059646598 -0.011047959 -10.847784 0 1441200 -10.847784 -10.847784 -0.0088455615 0.0062899609 0.00093863033 -0.033765276 -10.847784 0 1441300 -10.847784 -10.847784 -0.0095372967 -0.00700088 -0.00017402361 -0.021436987 -10.847784 0 1441400 -10.847784 -10.847784 0.0032958952 0.007447654 0.0060023376 -0.003562306 -10.847784 0 1441500 -10.847784 -10.847784 0.00093402719 4.0332317e-06 8.1805522e-05 0.0027162428 -10.847784 0 1441600 -10.847784 -10.847784 -0.00034638482 0.00014111942 6.4245214e-05 -0.0012445191 -10.847784 0 1441700 -10.847784 -10.847784 0.00018183474 -0.00010757323 -0.00014942419 0.00080250163 -10.847784 0 1441800 -10.847784 -10.847784 -7.3029758e-05 -7.1155999e-05 -0.0001458409 -2.0923759e-06 -10.847784 0 1441806 -10.847784 -10.847784 -0.00056749876 -0.00084602142 -0.00010114087 -0.00075533399 -10.847784 0 Loop time of 6.92924 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8476300359 -10.8477838495 -10.8477838495 Force two-norm initial, final = 0.0442665 3.03213e-06 Force max component initial, final = 0.0429202 2.22111e-06 Final line search alpha, max atom move = 1 2.22111e-06 Iterations, force evaluations = 1148 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7884 | 5.7884 | 5.7884 | 0.0 | 83.54 Neigh | 0.095472 | 0.095472 | 0.095472 | 0.0 | 1.38 Comm | 0.35621 | 0.35621 | 0.35621 | 0.0 | 5.14 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Modify | 0.022682 | 0.022682 | 0.022682 | 0.0 | 0.33 Other | | 0.666 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1441806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441806 -10.843579 -10.843579 5.7214457 -8.928011 8.3731147 17.719233 -10.843579 0 1441900 -10.843738 -10.843738 -0.1831182 -0.52942183 -0.45224228 0.4323095 -10.843738 0 1442000 -10.843746 -10.843746 -0.17346634 -0.5927189 0.19861249 -0.12629262 -10.843746 0 1442100 -10.843748 -10.843748 0.14961903 0.10099629 0.32174145 0.026119331 -10.843748 0 1442200 -10.843749 -10.843749 0.063039132 0.023030988 0.073303163 0.092783244 -10.843749 0 1442300 -10.843749 -10.843749 0.0085203555 -0.003879162 0.027649608 0.0017906201 -10.843749 0 1442400 -10.843749 -10.843749 -0.0035479664 -0.010306275 0.0072819621 -0.0076195863 -10.843749 0 1442500 -10.843749 -10.843749 -0.0014933011 -0.0029560083 -0.001172604 -0.00035129106 -10.843749 0 1442568 -10.843749 -10.843749 -1.2955198e-05 -5.7266867e-06 2.9321944e-05 -6.246085e-05 -10.843749 0 Loop time of 4.55993 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8435790454 -10.8437490262 -10.8437490262 Force two-norm initial, final = 0.0575458 2.1723e-07 Force max component initial, final = 0.0465198 1.63972e-07 Final line search alpha, max atom move = 1 1.63972e-07 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9843 | 3.9843 | 3.9843 | 0.0 | 87.38 Neigh | 0.044983 | 0.044983 | 0.044983 | 0.0 | 0.99 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 4.27 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.48 Other | | 0.3141 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1442568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442568 -10.839017 -10.839017 6.3543381 -8.6651826 7.5923913 20.135806 -10.839017 0 1442600 -10.839215 -10.839215 -0.49796322 0.3883569 -0.92797664 -0.95426991 -10.839215 0 1442700 -10.839229 -10.839229 0.058659972 0.025205563 0.22538932 -0.074614969 -10.839229 0 1442800 -10.839229 -10.839229 0.056137711 0.027523391 0.053666576 0.087223166 -10.839229 0 1442900 -10.839229 -10.839229 -0.016717622 -0.080372787 -0.015868086 0.046088006 -10.839229 0 1443000 -10.839229 -10.839229 0.0049476921 0.010824958 -0.00014147886 0.0041595969 -10.839229 0 1443100 -10.839229 -10.839229 0.00021278843 0.00032169348 0.00013265677 0.00018401503 -10.839229 0 1443200 -10.839229 -10.839229 2.9546981e-06 1.8431319e-06 4.0253225e-06 2.99564e-06 -10.839229 0 1443274 -10.839229 -10.839229 -4.0724782e-09 -3.2401256e-09 -2.0237565e-09 -6.9535524e-09 -10.839229 0 Loop time of 4.24143 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8390170124 -10.8392293442 -10.8392293442 Force two-norm initial, final = 0.0620949 1.95808e-09 Force max component initial, final = 0.0528749 3.72728e-10 Final line search alpha, max atom move = 0.5 1.86364e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6171 | 3.6171 | 3.6171 | 0.0 | 85.28 Neigh | 0.0032299 | 0.0032299 | 0.0032299 | 0.0 | 0.08 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 4.44 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.03 Other | | 0.4312 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1443274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443274 -10.834645 -10.834645 6.2046263 -7.7441672 6.4839869 19.874059 -10.834645 0 1443300 -10.834833 -10.834833 -1.0302754 -1.3600984 -1.4956661 -0.23506156 -10.834833 0 1443400 -10.834849 -10.834849 0.0012325358 0.010290996 0.013073249 -0.019666637 -10.834849 0 1443500 -10.834849 -10.834849 0.020123123 0.026939575 0.0047074584 0.028722337 -10.834849 0 1443600 -10.834849 -10.834849 -0.0024345661 -0.0068744324 -0.0067076816 0.0062784157 -10.834849 0 1443606 -10.834849 -10.834849 0.0012961291 0.00076557325 0.0021216594 0.0010011545 -10.834849 0 Loop time of 2.00185 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8346449086 -10.8348488339 -10.8348488339 Force two-norm initial, final = 0.0597246 7.16047e-06 Force max component initial, final = 0.0521998 5.5734e-06 Final line search alpha, max atom move = 1 5.5734e-06 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 84.54 Neigh | 0.04519 | 0.04519 | 0.04519 | 0.0 | 2.26 Comm | 0.073165 | 0.073165 | 0.073165 | 0.0 | 3.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.03 Other | | 0.1904 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1443606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443606 -10.830884 -10.830884 5.502126 -6.386369 5.1698334 17.722913 -10.830884 0 1443700 -10.831041 -10.831041 0.42150833 0.19691081 1.1734038 -0.10578963 -10.831041 0 1443800 -10.831045 -10.831045 0.019024147 0.023723937 0.020026404 0.013322099 -10.831045 0 1443900 -10.831045 -10.831045 0.020985608 0.027392933 0.034188949 0.0013749401 -10.831045 0 1444000 -10.831045 -10.831045 -0.0019492775 -0.001965126 -0.0017590949 -0.0021236117 -10.831045 0 1444100 -10.831045 -10.831045 -0.00095884542 0.00090968453 -0.0014419926 -0.0023442282 -10.831045 0 1444200 -10.831045 -10.831045 2.3393934e-05 7.0376413e-05 3.0720433e-05 -3.0915043e-05 -10.831045 0 1444300 -10.831045 -10.831045 2.2251128e-06 1.7692956e-06 3.6141974e-06 1.2918455e-06 -10.831045 0 1444400 -10.831045 -10.831045 1.7015942e-07 1.6172813e-07 1.5171568e-07 1.9703445e-07 -10.831045 0 1444500 -10.831045 -10.831045 -3.6870932e-07 -2.8502218e-07 -4.7256289e-07 -3.485429e-07 -10.831045 0 1444573 -10.831045 -10.831045 2.2434043e-08 3.4370635e-08 6.8838806e-08 -3.5907312e-08 -10.831045 0 Loop time of 5.80963 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 = -10.8308842291 -10.8310450344 -10.8310450344 Force two-norm initial, final = 0.0523609 2.23617e-10 Force max component initial, final = 0.0465607 1.80878e-10 Final line search alpha, max atom move = 1 1.80878e-10 Iterations, force evaluations = 967 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0111 | 5.0111 | 5.0111 | 0.0 | 86.25 Neigh | 0.037932 | 0.037932 | 0.037932 | 0.0 | 0.65 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 1.93 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.03 Other | | 0.6465 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1444573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444573 -10.827972 -10.827972 4.4753244 -4.6151338 3.8292144 14.211893 -10.827972 0 1444600 -10.828068 -10.828068 0.12581939 0.8862587 0.17992025 -0.68872077 -10.828068 0 1444700 -10.828076 -10.828076 0.0021994572 -0.0035814821 0.0055520648 0.0046277889 -10.828076 0 1444800 -10.828076 -10.828076 0.0012729247 -0.0056019342 0.0076358312 0.0017848771 -10.828076 0 1444900 -10.828076 -10.828076 -0.00062615863 -0.00010861052 -0.0011059755 -0.00066388982 -10.828076 0 1444905 -10.828076 -10.828076 0.00040065394 0.00039141377 0.00059258219 0.00021796587 -10.828076 0 Loop time of 2.01273 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 = -10.8279715647 -10.8280759518 -10.8280759518 Force two-norm initial, final = 0.0413778 1.9566e-06 Force max component initial, final = 0.0373448 1.55736e-06 Final line search alpha, max atom move = 1 1.55736e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 85.84 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 1.23 Comm | 0.065064 | 0.065064 | 0.065064 | 0.0 | 3.23 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.1946 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1444905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444905 -10.826012 -10.826012 3.113991 -2.9251141 2.5666473 9.7004398 -10.826012 0 1445000 -10.826063 -10.826063 0.2222551 0.17574698 0.23968482 0.2513335 -10.826063 0 1445100 -10.826064 -10.826064 -0.090103802 -0.11434279 -0.063105761 -0.09286286 -10.826064 0 1445200 -10.826064 -10.826064 0.034607118 0.015618591 0.05651035 0.031692413 -10.826064 0 1445300 -10.826064 -10.826064 0.00072901478 -0.0071759404 0.012211224 -0.0028482391 -10.826064 0 1445400 -10.826064 -10.826064 -0.0012016795 0.0026160466 -0.0018859362 -0.0043351488 -10.826064 0 1445494 -10.826064 -10.826064 0.00085894266 0.00073232003 0.0011476866 0.00069682136 -10.826064 0 Loop time of 3.53258 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 = -10.8260124239 -10.8260637888 -10.8260637888 Force two-norm initial, final = 0.0280851 4.04351e-06 Force max component initial, final = 0.0254946 3.01665e-06 Final line search alpha, max atom move = 1 3.01665e-06 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9834 | 2.9834 | 2.9834 | 0.0 | 84.45 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 1.25 Comm | 0.098415 | 0.098415 | 0.098415 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.03 Other | | 0.4052 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1445494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445494 -10.825027 -10.825027 1.4728827 -1.6529147 1.3173156 4.7542472 -10.825027 0 1445500 -10.825038 -10.825038 0.48712295 0.34358203 1.1513014 -0.033514616 -10.825038 0 1445600 -10.825042 -10.825042 0.056783984 0.038739426 0.035444734 0.096167791 -10.825042 0 1445700 -10.825042 -10.825042 -0.00050033757 0.019613249 0.0029975033 -0.024111765 -10.825042 0 1445800 -10.825042 -10.825042 -0.016950061 -0.014687195 -0.008894023 -0.027268963 -10.825042 0 1445900 -10.825042 -10.825042 -0.0019962964 4.4280274e-05 -0.0043951905 -0.0016379788 -10.825042 0 1446000 -10.825042 -10.825042 0.0013128329 0.00078454999 0.0017769692 0.0013769795 -10.825042 0 1446100 -10.825042 -10.825042 -0.00017580613 -0.0011458281 0.00094312431 -0.00032471464 -10.825042 0 1446200 -10.825042 -10.825042 0.0014413748 0.0015083834 0.0013918421 0.0014238989 -10.825042 0 1446300 -10.825042 -10.825042 9.2183161e-06 1.0028426e-05 8.5938017e-06 9.0327206e-06 -10.825042 0 1446400 -10.825042 -10.825042 2.6453421e-06 1.3741896e-06 3.0583021e-06 3.5035347e-06 -10.825042 0 1446480 -10.825042 -10.825042 2.4389979e-07 -8.1102154e-08 5.6717483e-07 2.4562668e-07 -10.825042 0 Loop time of 5.87165 on 1 procs for 986 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 = -10.8250273387 -10.8250419248 -10.8250419248 Force two-norm initial, final = 0.0140401 1.91532e-09 Force max component initial, final = 0.0124967 1.49091e-09 Final line search alpha, max atom move = 1 1.49091e-09 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9927 | 4.9927 | 4.9927 | 0.0 | 85.03 Neigh | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.38 Comm | 0.23481 | 0.23481 | 0.23481 | 0.0 | 4.00 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.31 Other | | 0.6032 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1446480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446480 -10.825012 -10.825012 -0.10491808 -0.45681318 0.1265973 0.015461643 -10.825012 0 1446500 -10.825013 -10.825013 0.0092405612 0.039403445 0.026145459 -0.037827221 -10.825013 0 1446600 -10.825013 -10.825013 0.010434082 0.011337355 0.0146988 0.0052660924 -10.825013 0 1446700 -10.825013 -10.825013 0.0021518884 0.0077022682 0.0020647343 -0.0033113373 -10.825013 0 1446800 -10.825013 -10.825013 0.0027599791 0.0015524317 0.0053157865 0.001411719 -10.825013 0 1446900 -10.825013 -10.825013 -0.0010011516 0.0025580567 -0.0045169761 -0.0010445354 -10.825013 0 1447000 -10.825013 -10.825013 -0.00010130776 -2.4543077e-05 -0.00018507697 -9.430325e-05 -10.825013 0 1447100 -10.825013 -10.825013 3.8688642e-05 2.5704748e-05 4.2079362e-05 4.8281815e-05 -10.825013 0 1447156 -10.825013 -10.825013 1.6526248e-05 5.5665024e-05 1.5526339e-06 -7.6389144e-06 -10.825013 0 Loop time of 4.03529 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 = -10.82501244 -10.825013395 -10.825013395 Force two-norm initial, final = 0.00149933 1.48257e-07 Force max component initial, final = 0.00120082 1.46327e-07 Final line search alpha, max atom move = 1 1.46327e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5625 | 3.5625 | 3.5625 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16225 | 0.16225 | 0.16225 | 0.0 | 4.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.03 Other | | 0.309 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447156 -10.825965 -10.825965 -1.5335785 0.81485168 -1.0164149 -4.3991724 -10.825965 0 1447200 -10.825974 -10.825974 0.018362021 0.15252974 -0.43938923 0.34194555 -10.825974 0 1447300 -10.825975 -10.825975 -0.0074460524 -0.0057688623 -0.018193546 0.0016242515 -10.825975 0 1447400 -10.825975 -10.825975 -0.00044795542 -0.0050816021 0.00075859363 0.0029791422 -10.825975 0 1447500 -10.825975 -10.825975 -9.3848533e-05 -0.0002966895 9.3081189e-05 -7.7937292e-05 -10.825975 0 1447521 -10.825975 -10.825975 2.4991131e-06 7.1543279e-06 -1.4899861e-06 1.8329975e-06 -10.825975 0 Loop time of 2.21486 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8259648311 -10.825974756 -10.825974756 Force two-norm initial, final = 0.0123051 8.04812e-08 Force max component initial, final = 0.011564 1.88051e-08 Final line search alpha, max atom move = 0.5 9.40254e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7796 | 1.7796 | 1.7796 | 0.0 | 80.35 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.10 Comm | 0.090689 | 0.090689 | 0.090689 | 0.0 | 4.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.95 Other | | 0.3212 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1447521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447521 -10.827864 -10.827864 -2.7977856 2.2483476 -2.1402158 -8.5014885 -10.827864 0 1447600 -10.827902 -10.827902 0.0023704497 0.053240056 -0.060744586 0.014615879 -10.827902 0 1447700 -10.827902 -10.827902 -0.021120288 0.0012913485 -0.043519851 -0.021132362 -10.827902 0 1447800 -10.827902 -10.827902 0.019860004 0.052050673 -0.0005214065 0.0080507465 -10.827902 0 1447900 -10.827902 -10.827902 -0.00054934067 -0.0017279535 0.00054382983 -0.00046389838 -10.827902 0 1448000 -10.827902 -10.827902 -0.00057461865 -0.0015733222 -0.00020625791 5.57242e-05 -10.827902 0 1448005 -10.827902 -10.827902 -0.00094919648 -0.00093338674 -0.00055402112 -0.0013601816 -10.827902 0 Loop time of 2.92119 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 = -10.8278637228 -10.8279023167 -10.8279023167 Force two-norm initial, final = 0.0242885 5.31672e-06 Force max component initial, final = 0.0223463 3.57532e-06 Final line search alpha, max atom move = 1 3.57532e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4662 | 2.4662 | 2.4662 | 0.0 | 84.42 Neigh | 0.0053301 | 0.0053301 | 0.0053301 | 0.0 | 0.18 Comm | 0.095167 | 0.095167 | 0.095167 | 0.0 | 3.26 Output | 0.020542 | 0.020542 | 0.020542 | 0.0 | 0.70 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.03 Other | | 0.333 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1448005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448005 -10.83067 -10.83067 -3.7953271 3.9921191 -3.226072 -12.152029 -10.83067 0 1448100 -10.83075 -10.83075 0.08330448 -0.0095002043 0.0089060037 0.25050764 -10.83075 0 1448200 -10.830751 -10.830751 0.020544975 0.082486421 0.017363992 -0.038215488 -10.830751 0 1448300 -10.830751 -10.830751 -0.0099787638 -0.026292416 0.024328124 -0.027971999 -10.830751 0 1448400 -10.830751 -10.830751 -0.041340164 0.011940474 -0.073525427 -0.06243554 -10.830751 0 1448500 -10.830751 -10.830751 -0.00026482032 -0.00021745221 -3.7280364e-05 -0.00053972839 -10.830751 0 1448565 -10.830751 -10.830751 9.4817256e-05 -2.8604321e-05 0.00031577449 -2.7184049e-06 -10.830751 0 Loop time of 3.39719 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 = -10.830669597 -10.8307510963 -10.8307510963 Force two-norm initial, final = 0.0353976 9.53307e-07 Force max component initial, final = 0.0319382 8.29824e-07 Final line search alpha, max atom move = 1 8.29824e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7642 | 2.7642 | 2.7642 | 0.0 | 81.37 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 0.13 Comm | 0.097621 | 0.097621 | 0.097621 | 0.0 | 2.87 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.03 Other | | 0.5299 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1448565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448565 -10.834281 -10.834281 -4.6402776 5.6815045 -4.3244783 -15.277859 -10.834281 0 1448600 -10.834408 -10.834408 0.14479314 0.14355707 0.19465012 0.096172231 -10.834408 0 1448700 -10.834412 -10.834412 0.033033838 0.074994628 0.12751948 -0.1034126 -10.834412 0 1448800 -10.834413 -10.834413 0.014920273 0.091775702 0.065998271 -0.11301316 -10.834413 0 1448900 -10.834413 -10.834413 0.029393048 0.093181241 0.022399387 -0.027401484 -10.834413 0 1449000 -10.834413 -10.834413 0.0087813195 0.017548174 0.0051155938 0.0036801911 -10.834413 0 1449100 -10.834413 -10.834413 0.00079401663 0.0010208083 0.0017326962 -0.00037145461 -10.834413 0 1449183 -10.834413 -10.834413 -5.6174405e-06 -9.0127075e-06 1.2669302e-06 -9.1065442e-06 -10.834413 0 Loop time of 3.74673 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8342814718 -10.8344131119 -10.8344131119 Force two-norm initial, final = 0.0452294 4.54336e-08 Force max component initial, final = 0.0401473 2.39315e-08 Final line search alpha, max atom move = 1 2.39315e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3088 | 3.3088 | 3.3088 | 0.0 | 88.31 Neigh | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.58 Comm | 0.099724 | 0.099724 | 0.099724 | 0.0 | 2.66 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.03 Other | | 0.315 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1449183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449183 -10.838508 -10.838508 -5.4285141 6.8597817 -5.4893722 -17.655952 -10.838508 0 1449200 -10.838664 -10.838664 -0.10415699 -0.012828185 -0.62540276 0.32575996 -10.838664 0 1449300 -10.838685 -10.838685 0.16950542 0.078790373 -0.084184103 0.51390999 -10.838685 0 1449400 -10.838685 -10.838685 0.021291674 0.17626185 -0.026007438 -0.086379393 -10.838685 0 1449500 -10.838685 -10.838685 0.012203505 -0.010809268 -0.0058599766 0.053279759 -10.838685 0 1449600 -10.838685 -10.838685 0.02588684 0.046917621 0.0143547 0.0163882 -10.838685 0 1449700 -10.838685 -10.838685 0.00065642816 0.0031748168 0.0018535451 -0.0030590774 -10.838685 0 1449800 -10.838685 -10.838685 -0.00035552782 -0.00096160597 0.00082475972 -0.00092973723 -10.838685 0 1449895 -10.838685 -10.838685 -1.4394073e-07 -1.2796009e-06 3.6398275e-06 -2.7920488e-06 -10.838685 0 Loop time of 4.33424 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8385075995 -10.8386854402 -10.8386854402 Force two-norm initial, final = 0.0528607 2.48255e-07 Force max component initial, final = 0.0463876 6.68074e-08 Final line search alpha, max atom move = 0.5 3.34037e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7288 | 3.7288 | 3.7288 | 0.0 | 86.03 Neigh | 0.084731 | 0.084731 | 0.084731 | 0.0 | 1.95 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 2.48 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.03 Other | | 0.4114 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449895 -10.843016 -10.843016 -5.8286816 7.6467719 -6.5410775 -18.591739 -10.843016 0 1449900 -10.843144 -10.843144 6.3659763 17.62877 3.8661281 -2.3969693 -10.843144 0 1450000 -10.843214 -10.843214 -0.25824635 -0.28296678 -0.21041418 -0.28135807 -10.843214 0 1450100 -10.843214 -10.843214 -0.11869834 -0.034476055 -0.10643509 -0.21518386 -10.843214 0 1450200 -10.843215 -10.843215 -0.13350623 -0.23506832 -0.22659827 0.061147907 -10.843215 0 1450300 -10.843215 -10.843215 0.038518689 0.012827385 0.013308076 0.089420606 -10.843215 0 1450400 -10.843215 -10.843215 0.0031655599 0.0050370178 -0.0014381355 0.0058977974 -10.843215 0 1450500 -10.843215 -10.843215 0.0016029827 0.0017221081 0.0014646934 0.0016221466 -10.843215 0 1450600 -10.843215 -10.843215 -6.6616544e-06 0.00011526589 -0.00014757242 1.2321561e-05 -10.843215 0 1450700 -10.843215 -10.843215 -2.7727228e-05 0.00035807867 5.1100358e-05 -0.00049236071 -10.843215 0 1450767 -10.843215 -10.843215 -2.3909858e-05 -0.00011388332 -8.4492763e-05 0.00012664651 -10.843215 0 Loop time of 5.27414 on 1 procs for 872 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 = -10.8430157106 -10.8432153388 -10.8432153388 Force two-norm initial, final = 0.0566215 5.27844e-07 Force max component initial, final = 0.0488355 3.32691e-07 Final line search alpha, max atom move = 1 3.32691e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4475 | 4.4475 | 4.4475 | 0.0 | 84.33 Neigh | 0.047303 | 0.047303 | 0.047303 | 0.0 | 0.90 Comm | 0.1819 | 0.1819 | 0.1819 | 0.0 | 3.45 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.03 Other | | 0.5955 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1450767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450767 -10.84729 -10.84729 -5.5769589 8.0979034 -7.3820131 -17.446767 -10.84729 0 1450800 -10.847457 -10.847457 -1.2483565 -1.8365824 -0.303581 -1.6049063 -10.847457 0 1450900 -10.847468 -10.847468 -0.0078926695 0.039977139 0.08895917 -0.15261432 -10.847468 0 1451000 -10.847469 -10.847469 -0.0024724805 -0.012336432 -0.019660861 0.024579852 -10.847469 0 1451100 -10.847469 -10.847469 0.016342913 0.027796137 0.021049985 0.0001826185 -10.847469 0 1451200 -10.847469 -10.847469 -0.027349048 -0.014307035 -0.050870951 -0.016869158 -10.847469 0 1451300 -10.847469 -10.847469 -0.0099650233 -0.006426962 -0.031013644 0.0075455362 -10.847469 0 1451400 -10.847469 -10.847469 -0.0066018005 -0.0054870548 -0.012813425 -0.0015049216 -10.847469 0 1451500 -10.847469 -10.847469 -0.0010502186 -0.0043113006 -0.00070132648 0.0018619713 -10.847469 0 1451600 -10.847469 -10.847469 -0.00065810878 -0.0012180807 0.00040453737 -0.001160783 -10.847469 0 1451624 -10.847469 -10.847469 -0.00018850174 -0.00047379244 -0.00032326987 0.00023155711 -10.847469 0 Loop time of 5.17666 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 = -10.847290348 -10.8474687201 -10.8474687201 Force two-norm initial, final = 0.0551019 2.04133e-06 Force max component initial, final = 0.0458174 1.2437e-06 Final line search alpha, max atom move = 1 1.2437e-06 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4815 | 4.4815 | 4.4815 | 0.0 | 86.57 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 0.54 Comm | 0.091928 | 0.091928 | 0.091928 | 0.0 | 1.78 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.03 Other | | 0.5733 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451624 -10.850628 -10.850628 -4.5286664 8.0506546 -8.0015482 -13.635105 -10.850628 0 1451700 -10.850738 -10.850738 0.021856729 0.23316965 -0.33816684 0.17056738 -10.850738 0 1451800 -10.850739 -10.850739 -0.064910435 -0.060504812 -0.043760955 -0.090465539 -10.850739 0 1451900 -10.850739 -10.850739 -0.012999973 -0.044149164 0.019691836 -0.014542592 -10.850739 0 1452000 -10.850739 -10.850739 -0.0062314751 0.016903791 0.013129037 -0.048727254 -10.850739 0 1452100 -10.850739 -10.850739 0.013397263 0.027670037 0.03146829 -0.018946539 -10.850739 0 1452200 -10.850739 -10.850739 0.003841929 0.0045844455 0.0043208559 0.0026204856 -10.850739 0 1452300 -10.850739 -10.850739 0.00057078717 0.00010205554 0.00014415542 0.0014661506 -10.850739 0 1452400 -10.850739 -10.850739 -0.00013546632 0.00033030557 -0.00053221119 -0.00020449334 -10.850739 0 1452500 -10.850739 -10.850739 -0.00022037116 -0.00018500721 -0.00037697575 -9.9130519e-05 -10.850739 0 1452600 -10.850739 -10.850739 -4.8684279e-05 -4.5012405e-05 -0.00012688508 2.5844645e-05 -10.850739 0 1452681 -10.850739 -10.850739 -5.0732534e-09 -2.8862049e-08 1.1496742e-07 -1.0132513e-07 -10.850739 0 Loop time of 6.39985 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8506277123 -10.850739373 -10.850739373 Force two-norm initial, final = 0.0472985 2.00934e-08 Force max component initial, final = 0.0357999 5.03656e-09 Final line search alpha, max atom move = 0.5 2.51828e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5338 | 5.5338 | 5.5338 | 0.0 | 86.47 Neigh | 0.047347 | 0.047347 | 0.047347 | 0.0 | 0.74 Comm | 0.26627 | 0.26627 | 0.26627 | 0.0 | 4.16 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.03 Other | | 0.55 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1452681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452681 -10.852215 -10.852215 -2.2231608 7.8802036 -8.0377897 -6.5118963 -10.852215 0 1452700 -10.852243 -10.852243 0.34361517 0.54467836 -1.548713 2.0348802 -10.852243 0 1452800 -10.852246 -10.852246 -0.012305557 -0.0059029462 -0.023033452 -0.0079802743 -10.852246 0 1452900 -10.852247 -10.852247 0.00077808892 -7.9546852e-05 0.0037649013 -0.0013510877 -10.852247 0 1453000 -10.852247 -10.852247 -0.00050823862 0.00019179875 -0.0012525192 -0.00046399539 -10.852247 0 1453036 -10.852247 -10.852247 -2.210002e-07 2.9690372e-07 -2.2289868e-06 1.2690825e-06 -10.852247 0 Loop time of 2.16495 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.852215 -10.8522465632 -10.8522465632 Force two-norm initial, final = 0.0343893 6.19373e-07 Force max component initial, final = 0.0211002 1.36982e-07 Final line search alpha, max atom move = 0.5 6.84911e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 84.98 Neigh | 0.041051 | 0.041051 | 0.041051 | 0.0 | 1.90 Comm | 0.073948 | 0.073948 | 0.073948 | 0.0 | 3.42 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.2094 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1453036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453036 -10.851324 -10.851324 1.103365 7.1110318 -7.3787998 3.577863 -10.851324 0 1453100 -10.851338 -10.851338 0.22734692 0.083558152 0.41708204 0.18140055 -10.851338 0 1453200 -10.851339 -10.851339 0.052870097 0.043712805 0.030888807 0.084008679 -10.851339 0 1453300 -10.851339 -10.851339 0.059925893 0.0088842906 0.10138033 0.069513061 -10.851339 0 1453400 -10.85134 -10.85134 -0.057421263 -0.016478348 -0.057461197 -0.098324243 -10.85134 0 1453500 -10.85134 -10.85134 0.010819566 0.034965199 -0.013399425 0.010892925 -10.85134 0 1453600 -10.85134 -10.85134 0.0088689003 0.023484325 -0.0044437621 0.007566138 -10.85134 0 1453700 -10.85134 -10.85134 -0.0039779202 -0.005457001 -0.0046684766 -0.0018082828 -10.85134 0 1453800 -10.85134 -10.85134 -0.0019187675 -0.0053875586 -0.0003006115 -6.8132307e-05 -10.85134 0 1453818 -10.85134 -10.85134 -0.00054879566 -0.0010917759 -0.0025445831 0.001989972 -10.85134 0 Loop time of 4.70966 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.851323853 -10.8513396182 -10.8513396182 Force two-norm initial, final = 0.0286433 9.08161e-06 Force max component initial, final = 0.0193687 6.68078e-06 Final line search alpha, max atom move = 1 6.68078e-06 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0693 | 4.0693 | 4.0693 | 0.0 | 86.40 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.02 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 4.31 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.042362 | 0.042362 | 0.042362 | 0.0 | 0.90 Other | | 0.3938 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1453818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453818 -10.847639 -10.847639 4.9361197 5.62463 -6.130086 15.313815 -10.847639 0 1453900 -10.847766 -10.847766 -1.0100667 -1.023194 -0.66297371 -1.3440325 -10.847766 0 1454000 -10.84777 -10.84777 0.096227963 0.13811024 0.36561055 -0.2150369 -10.84777 0 1454100 -10.847771 -10.847771 0.075956914 0.092573052 -0.0055053687 0.14080306 -10.847771 0 1454200 -10.847771 -10.847771 0.076613432 -0.038437516 0.16039358 0.10788423 -10.847771 0 1454300 -10.847771 -10.847771 -0.0084973964 -0.010543381 0.0080199146 -0.022968722 -10.847771 0 1454400 -10.847771 -10.847771 0.00074980462 0.0016687991 0.00062298621 -4.237147e-05 -10.847771 0 1454440 -10.847771 -10.847771 -0.0001186055 -5.2103291e-05 -0.00036748509 6.3771867e-05 -10.847771 0 Loop time of 3.79049 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 = -10.8476394036 -10.8477712827 -10.8477712827 Force two-norm initial, final = 0.0467328 1.05872e-06 Force max component initial, final = 0.040199 9.64949e-07 Final line search alpha, max atom move = 1 9.64949e-07 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.219 | 3.219 | 3.219 | 0.0 | 84.92 Neigh | 0.060632 | 0.060632 | 0.060632 | 0.0 | 1.60 Comm | 0.092015 | 0.092015 | 0.092015 | 0.0 | 2.43 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.57 Other | | 0.3971 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1454440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454440 -10.841469 -10.841469 8.5794858 3.6166771 -4.5348378 26.656618 -10.841469 0 1454500 -10.841829 -10.841829 0.43730894 1.5727766 -0.039478608 -0.22137114 -10.841829 0 1454600 -10.841835 -10.841835 -0.21029351 -0.0027017002 -0.40287472 -0.22530409 -10.841835 0 1454700 -10.841835 -10.841835 -0.0018365275 -0.0026419998 -6.3748731e-05 -0.0028038339 -10.841835 0 1454800 -10.841835 -10.841835 1.2768732e-06 1.8537096e-05 -8.3123996e-05 6.8417519e-05 -10.841835 0 Loop time of 2.2395 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8414690747 -10.8418346185 -10.8418346185 Force two-norm initial, final = 0.0734216 5.4365e-07 Force max component initial, final = 0.0699858 2.18319e-07 Final line search alpha, max atom move = 0.5 1.0916e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8784 | 1.8784 | 1.8784 | 0.0 | 83.88 Neigh | 0.070917 | 0.070917 | 0.070917 | 0.0 | 3.17 Comm | 0.07471 | 0.07471 | 0.07471 | 0.0 | 3.34 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.2146 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1454800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454800 -10.833615 -10.833615 11.337766 1.4348561 -2.9318936 35.510334 -10.833615 0 1454900 -10.834227 -10.834227 0.34166517 0.69222396 -0.015368691 0.34814024 -10.834227 0 1455000 -10.83423 -10.83423 -0.0084329533 0.14954381 -0.34490985 0.17006718 -10.83423 0 1455100 -10.834232 -10.834232 0.050049141 0.064889916 0.011481186 0.073776319 -10.834232 0 1455200 -10.834233 -10.834233 0.0089886661 0.020761564 -0.0099667471 0.016171181 -10.834233 0 1455300 -10.834233 -10.834233 0.0015078823 0.0050541765 0.00032639967 -0.00085692923 -10.834233 0 1455400 -10.834233 -10.834233 -0.00023188196 0.00187791 -0.00089784333 -0.0016757126 -10.834233 0 1455500 -10.834233 -10.834233 -0.00038880596 -0.00014331449 -0.0004361594 -0.000586944 -10.834233 0 1455507 -10.834233 -10.834233 1.6743502e-06 1.4616688e-06 1.0910717e-06 2.4703102e-06 -10.834233 0 Loop time of 4.33432 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8336146798 -10.8342326273 -10.8342326273 Force two-norm initial, final = 0.0960161 1.5916e-07 Force max component initial, final = 0.0932584 3.54717e-08 Final line search alpha, max atom move = 0.5 1.77358e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6393 | 3.6393 | 3.6393 | 0.0 | 83.97 Neigh | 0.073215 | 0.073215 | 0.073215 | 0.0 | 1.69 Comm | 0.18101 | 0.18101 | 0.18101 | 0.0 | 4.18 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.03 Other | | 0.4391 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1455507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455507 -10.825012 -10.825012 12.989403 -0.44189852 -1.5655244 40.975631 -10.825012 0 1455600 -10.825803 -10.825803 -0.83620152 -1.4934792 -0.10416362 -0.91096171 -10.825803 0 1455700 -10.825806 -10.825806 -0.043953592 -0.016165666 0.0093758337 -0.12507094 -10.825806 0 1455800 -10.825806 -10.825806 0.024612234 0.18905943 -0.070807023 -0.044415706 -10.825806 0 1455900 -10.825806 -10.825806 -0.0016756781 0.018584965 -0.0062162383 -0.017395761 -10.825806 0 1456000 -10.825806 -10.825806 -0.00018365883 -0.00010255074 -0.00034718017 -0.00010124557 -10.825806 0 1456100 -10.825806 -10.825806 1.7771997e-05 2.8795949e-05 9.999795e-06 1.4520246e-05 -10.825806 0 1456121 -10.825806 -10.825806 -3.8528904e-06 -8.1550991e-06 -1.7383178e-06 -1.6652543e-06 -10.825806 0 Loop time of 3.76054 on 1 procs for 614 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8250123695 -10.8258060965 -10.8258060965 Force two-norm initial, final = 0.110381 2.81637e-08 Force max component initial, final = 0.107655 2.1439e-08 Final line search alpha, max atom move = 0.5 1.07195e-08 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0974 | 3.0974 | 3.0974 | 0.0 | 82.37 Neigh | 0.050608 | 0.050608 | 0.050608 | 0.0 | 1.35 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 3.75 Output | 0.016523 | 0.016523 | 0.016523 | 0.0 | 0.44 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.03 Other | | 0.454 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1456121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456121 -10.816455 -10.816455 13.565468 -1.8008047 -0.61287272 43.110081 -10.816455 0 1456200 -10.817282 -10.817282 0.32432225 -0.2353312 0.49719688 0.71110108 -10.817282 0 1456300 -10.817309 -10.817309 -0.015059388 -0.039035241 -0.012564096 0.0064211751 -10.817309 0 1456400 -10.817309 -10.817309 0.023614581 0.011354433 0.013799185 0.045690125 -10.817309 0 1456500 -10.817309 -10.817309 0.0082000618 0.0015667656 0.018247597 0.0047858227 -10.817309 0 1456600 -10.817309 -10.817309 0.00067612731 -0.00010852183 0.0014142581 0.0007226457 -10.817309 0 1456700 -10.817309 -10.817309 0.00012241843 2.9863615e-05 0.0006366828 -0.00029929111 -10.817309 0 1456712 -10.817309 -10.817309 -0.0012449051 -0.0011851838 -0.0011189795 -0.0014305522 -10.817309 0 Loop time of 3.6973 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 = -10.8164549861 -10.8173089424 -10.8173089424 Force two-norm initial, final = 0.116081 5.80175e-06 Force max component initial, final = 0.113317 3.75998e-06 Final line search alpha, max atom move = 1 3.75998e-06 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0901 | 3.0901 | 3.0901 | 0.0 | 83.58 Neigh | 0.1033 | 0.1033 | 0.1033 | 0.0 | 2.79 Comm | 0.16154 | 0.16154 | 0.16154 | 0.0 | 4.37 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.017395 | 0.017395 | 0.017395 | 0.0 | 0.47 Other | | 0.3248 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1456712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456712 -10.808481 -10.808481 13.211063 -2.6092849 -0.083258063 42.325731 -10.808481 0 1456800 -10.809288 -10.809288 0.092640409 0.096813173 0.083107981 0.098000072 -10.809288 0 1456900 -10.80929 -10.80929 -0.060375223 -0.27802073 0.014539908 0.082355156 -10.80929 0 1457000 -10.80929 -10.80929 0.001365355 -0.00073446291 0.00041166959 0.0044188584 -10.80929 0 1457067 -10.80929 -10.80929 -6.4030471e-08 2.7495933e-07 -2.0425749e-07 -2.6279325e-07 -10.80929 0 Loop time of 2.21934 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8084808771 -10.8092895959 -10.8092895959 Force two-norm initial, final = 0.114008 1.31006e-07 Force max component initial, final = 0.111314 3.21164e-08 Final line search alpha, max atom move = 0.5 1.60582e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8129 | 1.8129 | 1.8129 | 0.0 | 81.69 Neigh | 0.075442 | 0.075442 | 0.075442 | 0.0 | 3.40 Comm | 0.095458 | 0.095458 | 0.095458 | 0.0 | 4.30 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.2348 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1457067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457067 -10.801393 -10.801393 12.150441 -2.9775043 0.19726488 39.231562 -10.801393 0 1457100 -10.802034 -10.802034 0.771816 4.4957129 -0.86509323 -1.3151717 -10.802034 0 1457200 -10.802084 -10.802084 -0.049217558 0.28424164 0.02477228 -0.45666659 -10.802084 0 1457300 -10.802085 -10.802085 -0.032260003 -0.036684631 -0.033407753 -0.026687625 -10.802085 0 1457400 -10.802085 -10.802085 0.0029972318 0.014520148 0.0090444368 -0.01457289 -10.802085 0 1457500 -10.802085 -10.802085 -0.0025528873 -4.8015586e-05 0.0017184829 -0.0093291293 -10.802085 0 1457600 -10.802085 -10.802085 0.00069243945 -0.0014546124 -0.0025085277 0.0060404585 -10.802085 0 1457700 -10.802085 -10.802085 6.8591667e-06 2.4239964e-05 1.6513061e-05 -2.0175524e-05 -10.802085 0 1457772 -10.802085 -10.802085 7.177157e-10 4.7946416e-07 -5.5498247e-07 7.7671456e-08 -10.802085 0 Loop time of 4.31762 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8013932647 -10.8020846739 -10.8020846739 Force two-norm initial, final = 0.105743 4.21584e-08 Force max component initial, final = 0.103233 8.98774e-09 Final line search alpha, max atom move = 1 8.98774e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6525 | 3.6525 | 3.6525 | 0.0 | 84.60 Neigh | 0.055922 | 0.055922 | 0.055922 | 0.0 | 1.30 Comm | 0.16073 | 0.16073 | 0.16073 | 0.0 | 3.72 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.50 Other | | 0.4265 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457772 -10.79532 -10.79532 10.52463 -3.3226417 0.32791157 34.56862 -10.79532 0 1457800 -10.795813 -10.795813 -0.52016481 -0.74779055 -1.050884 0.23818012 -10.795813 0 1457900 -10.795859 -10.795859 0.33560703 0.075541173 0.47809158 0.45318834 -10.795859 0 1458000 -10.79586 -10.79586 0.0054845894 -0.089903859 0.067003659 0.039353969 -10.79586 0 1458100 -10.795861 -10.795861 -0.030584695 0.02998886 -0.022967678 -0.098775267 -10.795861 0 1458200 -10.795861 -10.795861 -0.022482202 -0.066761897 -0.022457186 0.021772478 -10.795861 0 1458300 -10.795861 -10.795861 0.00073337978 0.0013130032 0.00093340908 -4.6272925e-05 -10.795861 0 1458400 -10.795861 -10.795861 -0.00024285424 -0.00027889356 -0.00011071616 -0.00033895299 -10.795861 0 1458488 -10.795861 -10.795861 1.9093012e-06 -4.7737989e-07 9.6453731e-06 -3.4400897e-06 -10.795861 0 Loop time of 4.33092 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.795320021 -10.7958605821 -10.7958605821 Force two-norm initial, final = 0.0933318 4.84799e-08 Force max component initial, final = 0.0910113 2.54047e-08 Final line search alpha, max atom move = 0.5 1.27024e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6966 | 3.6966 | 3.6966 | 0.0 | 85.35 Neigh | 0.028124 | 0.028124 | 0.028124 | 0.0 | 0.65 Comm | 0.099313 | 0.099313 | 0.099313 | 0.0 | 2.29 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.03 Other | | 0.5053 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1458488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458488 -10.79028 -10.79028 8.6640587 -3.4082301 0.2995481 29.100858 -10.79028 0 1458500 -10.790588 -10.790588 -0.95835871 -1.4497954 -4.6481449 3.2228641 -10.790588 0 1458600 -10.790661 -10.790661 -0.12751905 -0.33398366 -0.20776557 0.15919208 -10.790661 0 1458700 -10.790669 -10.790669 -0.065206474 -0.20000458 0.0671297 -0.062744539 -10.790669 0 1458800 -10.790669 -10.790669 0.003003076 0.081419359 -0.061079516 -0.011330614 -10.790669 0 1458900 -10.790669 -10.790669 -0.0057568568 -0.0079355343 0.00071128286 -0.010046319 -10.790669 0 1459000 -10.790669 -10.790669 0.0013028829 0.0014325996 0.0021493933 0.00032665568 -10.790669 0 1459100 -10.790669 -10.790669 -0.00012909873 -8.9985701e-05 -0.00012058209 -0.00017672841 -10.790669 0 1459182 -10.790669 -10.790669 5.1507672e-05 -3.5730433e-06 8.6820142e-05 7.1275918e-05 -10.790669 0 Loop time of 4.2608 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7902799143 -10.790668656 -10.790668656 Force two-norm initial, final = 0.0787557 2.97719e-07 Force max component initial, final = 0.0766528 2.28769e-07 Final line search alpha, max atom move = 1 2.28769e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6447 | 3.6447 | 3.6447 | 0.0 | 85.54 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 2.57 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 3.67 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.03 Other | | 0.3486 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1459182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459182 -10.786221 -10.786221 6.8449203 -3.0866395 0.21370872 23.407692 -10.786221 0 1459200 -10.786432 -10.786432 -1.0992255 -1.8325752 -1.130247 -0.33485452 -10.786432 0 1459300 -10.786478 -10.786478 -0.019761418 -0.041709259 -0.016034603 -0.0015403934 -10.786478 0 1459400 -10.786479 -10.786479 -0.01343202 0.03214173 -0.012150405 -0.060287386 -10.786479 0 1459500 -10.786479 -10.786479 0.013903056 0.015009072 0.018841187 0.0078589103 -10.786479 0 1459600 -10.786479 -10.786479 0.0049588124 0.0023836829 0.0049551077 0.0075376468 -10.786479 0 1459700 -10.786479 -10.786479 -0.00014635942 -0.00029637613 -0.00076730528 0.00062460313 -10.786479 0 1459800 -10.786479 -10.786479 -0.00022311021 -0.00016360321 -0.00015486389 -0.00035086353 -10.786479 0 1459891 -10.786479 -10.786479 6.0901043e-08 -8.4657154e-07 -1.2560871e-06 2.2853617e-06 -10.786479 0 Loop time of 4.28788 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7862210213 -10.7864788016 -10.7864788016 Force two-norm initial, final = 0.063488 2.46015e-08 Force max component initial, final = 0.0616821 6.02218e-09 Final line search alpha, max atom move = 0.5 3.01109e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6164 | 3.6164 | 3.6164 | 0.0 | 84.34 Neigh | 0.049489 | 0.049489 | 0.049489 | 0.0 | 1.15 Comm | 0.082999 | 0.082999 | 0.082999 | 0.0 | 1.94 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.03 Other | | 0.5374 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459891 -10.783089 -10.783089 5.2354877 -2.3908528 0.14652863 17.950787 -10.783089 0 1459900 -10.783205 -10.783205 -0.17456358 -6.5293864 9.8229562 -3.8172605 -10.783205 0 1460000 -10.783244 -10.783244 0.32477229 -0.041475087 0.49601292 0.51977903 -10.783244 0 1460100 -10.783245 -10.783245 0.018298596 0.062466694 0.01454058 -0.022111486 -10.783245 0 1460200 -10.783245 -10.783245 0.017026421 0.01972053 0.011139496 0.020219239 -10.783245 0 1460300 -10.783245 -10.783245 0.015927782 0.020878828 0.014177197 0.012727321 -10.783245 0 1460400 -10.783245 -10.783245 0.00031598053 0.00072319798 0.0011745847 -0.00094984108 -10.783245 0 1460500 -10.783245 -10.783245 -0.00056934359 -0.00046353196 -0.00026756807 -0.00097693073 -10.783245 0 1460591 -10.783245 -10.783245 -4.9754266e-06 5.6315258e-05 0.00010052289 -0.00017176443 -10.783245 0 Loop time of 4.22351 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7830891325 -10.7832454712 -10.7832454712 Force two-norm initial, final = 0.0487206 6.14836e-07 Force max component initial, final = 0.0473184 4.52773e-07 Final line search alpha, max atom move = 1 4.52773e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5741 | 3.5741 | 3.5741 | 0.0 | 84.62 Neigh | 0.0043707 | 0.0043707 | 0.0043707 | 0.0 | 0.10 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 3.69 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.03 Other | | 0.4878 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1460591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460591 -10.780845 -10.780845 3.7249412 -1.5880953 0.080244972 12.682674 -10.780845 0 1460600 -10.780907 -10.780907 -1.5133951 -6.1625941 3.7612992 -2.1388904 -10.780907 0 1460700 -10.780926 -10.780926 -0.037731783 0.17593692 -0.03894409 -0.25018818 -10.780926 0 1460800 -10.780926 -10.780926 -0.027681026 -0.10061688 -0.022745055 0.040318857 -10.780926 0 1460900 -10.780926 -10.780926 0.0040692719 0.0077448825 0.0024257172 0.0020372162 -10.780926 0 1461000 -10.780926 -10.780926 -0.0006108212 -0.0010037611 -0.00027170918 -0.00055699331 -10.780926 0 1461100 -10.780926 -10.780926 -0.00010677754 -2.5113949e-05 0.00019825627 -0.00049347493 -10.780926 0 1461117 -10.780926 -10.780926 3.9033841e-06 1.4038606e-05 -4.5838583e-06 2.2554048e-06 -10.780926 0 Loop time of 3.17948 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 = -10.7808448339 -10.780926028 -10.780926028 Force two-norm initial, final = 0.0344144 5.472e-08 Force max component initial, final = 0.0334405 3.70235e-08 Final line search alpha, max atom move = 1 3.70235e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8053 | 2.8053 | 2.8053 | 0.0 | 88.23 Neigh | 0.040056 | 0.040056 | 0.040056 | 0.0 | 1.26 Comm | 0.080148 | 0.080148 | 0.080148 | 0.0 | 2.52 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.03 Other | | 0.2528 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461117 -10.779458 -10.779458 2.4033003 -0.61757248 0.12657571 7.7008977 -10.779458 0 1461200 -10.779488 -10.779488 -0.15661479 -0.30370538 0.13325281 -0.2993918 -10.779488 0 1461300 -10.779489 -10.779489 -0.040122348 -0.063944876 0.026725078 -0.083147247 -10.779489 0 1461400 -10.77949 -10.77949 -0.071214527 -0.12193805 -0.039754191 -0.051951337 -10.77949 0 1461500 -10.77949 -10.77949 0.035351214 0.034012005 0.0099536253 0.062088012 -10.77949 0 1461600 -10.77949 -10.77949 0.00028954533 -0.004698274 -0.0025741622 0.0081410722 -10.77949 0 1461700 -10.77949 -10.77949 -0.0047154334 -0.0069245111 -0.0045356801 -0.0026861091 -10.77949 0 1461800 -10.77949 -10.77949 -0.0020169859 -0.001327419 -0.00062446506 -0.0040990736 -10.77949 0 1461900 -10.77949 -10.77949 -0.00012532579 -4.1659525e-05 -0.00020185086 -0.00013246699 -10.77949 0 1462000 -10.77949 -10.77949 -4.3105947e-06 -3.1345395e-06 -1.8625668e-06 -7.9346778e-06 -10.77949 0 1462098 -10.77949 -10.77949 3.3207845e-08 8.9414019e-08 -3.7585823e-09 1.3968097e-08 -10.77949 0 Loop time of 5.85929 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7794578886 -10.779489751 -10.779489751 Force two-norm initial, final = 0.0208359 2.3998e-10 Force max component initial, final = 0.020309 2.35835e-10 Final line search alpha, max atom move = 1 2.35835e-10 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.095 | 5.095 | 5.095 | 0.0 | 86.96 Neigh | 0.023098 | 0.023098 | 0.023098 | 0.0 | 0.39 Comm | 0.218 | 0.218 | 0.218 | 0.0 | 3.72 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.03 Other | | 0.5209 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462098 -10.778922 -10.778922 0.92700914 -0.13459081 0.11385543 2.8017628 -10.778922 0 1462100 -10.778922 -10.778922 0.13989295 0.37709938 0.34790586 -0.30532638 -10.778922 0 1462200 -10.778927 -10.778927 0.038835351 0.025193854 0.019619751 0.071692448 -10.778927 0 1462300 -10.778927 -10.778927 0.0027715945 0.0049627207 0.0016228056 0.0017292572 -10.778927 0 1462400 -10.778927 -10.778927 0.00012876909 0.00047178491 0.00055642574 -0.00064190339 -10.778927 0 1462500 -10.778927 -10.778927 3.7190069e-05 7.7513302e-05 7.6746746e-05 -4.2689841e-05 -10.778927 0 1462600 -10.778927 -10.778927 1.0727201e-08 -5.5803345e-08 -5.6829932e-08 1.4481488e-07 -10.778927 0 1462626 -10.778927 -10.778927 -1.8022675e-07 -5.0779837e-07 -8.1421559e-08 4.8539665e-08 -10.778927 0 Loop time of 3.15353 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 = -10.7789215268 -10.7789270572 -10.7789270572 Force two-norm initial, final = 0.0076278 1.36442e-09 Force max component initial, final = 0.0073898 1.33941e-09 Final line search alpha, max atom move = 1 1.33941e-09 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7703 | 2.7703 | 2.7703 | 0.0 | 87.85 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Comm | 0.15727 | 0.15727 | 0.15727 | 0.0 | 4.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.03 Other | | 0.2237 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462626 -10.779242 -10.779242 -0.78423968 -0.28511107 0.02715864 -2.0947666 -10.779242 0 1462700 -10.779245 -10.779245 0.018425527 -0.0093457874 0.034115165 0.030507202 -10.779245 0 1462800 -10.779245 -10.779245 -0.0052636709 -0.0066261314 -0.0074853657 -0.0016795156 -10.779245 0 1462900 -10.779245 -10.779245 0.00044799703 7.3911434e-05 0.00059915113 0.00067092852 -10.779245 0 1462975 -10.779245 -10.779245 -2.9490337e-06 -1.7804448e-05 -1.7807307e-05 2.6764654e-05 -10.779245 0 Loop time of 2.07539 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7792422884 -10.779245081 -10.779245081 Force two-norm initial, final = 0.00570501 1.036e-07 Force max component initial, final = 0.00552533 7.05962e-08 Final line search alpha, max atom move = 1 7.05962e-08 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8411 | 1.8411 | 1.8411 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 0.59 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.03 Other | | 0.2212 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462975 -10.78041 -10.78041 -2.257579 -0.037941468 -0.030457149 -6.7043383 -10.78041 0 1463000 -10.780432 -10.780432 0.63222055 1.8094589 0.83670126 -0.74949848 -10.780432 0 1463100 -10.780433 -10.780433 -0.00046050618 -0.15936193 0.054241442 0.10373897 -10.780433 0 1463200 -10.780433 -10.780433 0.023469332 -0.00098447136 0.073702762 -0.0023102939 -10.780433 0 1463300 -10.780433 -10.780433 -0.00087600737 0.0038396601 0.0030408716 -0.0095085538 -10.780433 0 1463400 -10.780433 -10.780433 0.00049811105 0.00027618865 0.00043991417 0.00077823033 -10.780433 0 1463500 -10.780433 -10.780433 2.8830334e-06 -1.6729621e-05 1.4680237e-05 1.0698484e-05 -10.780433 0 1463600 -10.780433 -10.780433 -5.5771278e-08 -5.3612394e-07 6.843511e-08 3.00375e-07 -10.780433 0 1463647 -10.780433 -10.780433 2.5066581e-08 2.8868876e-09 6.1244202e-08 1.1068653e-08 -10.780433 0 Loop time of 3.97712 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7804103731 -10.7804334646 -10.7804334646 Force two-norm initial, final = 0.0180325 1.64806e-10 Force max component initial, final = 0.0176833 1.61519e-10 Final line search alpha, max atom move = 1 1.61519e-10 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4344 | 3.4344 | 3.4344 | 0.0 | 86.35 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 2.95 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.03 Other | | 0.4226 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463647 -10.782425 -10.782425 -3.3339148 0.92201372 0.018932714 -10.942691 -10.782425 0 1463700 -10.782486 -10.782486 -0.1406575 -0.20868348 -0.071935021 -0.14135399 -10.782486 0 1463800 -10.782488 -10.782488 -0.029885325 0.026791253 -0.093227131 -0.023220098 -10.782488 0 1463900 -10.782488 -10.782488 -0.082192452 -0.033157565 0.0023987387 -0.21581853 -10.782488 0 1464000 -10.782488 -10.782488 -0.0055338933 -0.20150678 0.13523643 0.049668671 -10.782488 0 1464100 -10.782488 -10.782488 -0.0097515754 -0.010003582 -0.013328697 -0.0059224465 -10.782488 0 1464200 -10.782488 -10.782488 0.0015159968 0.0011799324 0.00067295243 0.0026951057 -10.782488 0 1464300 -10.782488 -10.782488 -0.00030614066 -0.000182076 7.829282e-05 -0.00081463881 -10.782488 0 1464400 -10.782488 -10.782488 3.4150368e-05 2.8110826e-05 3.5165533e-05 3.9174747e-05 -10.782488 0 1464500 -10.782488 -10.782488 -1.5536583e-07 -1.0691127e-07 -2.0138858e-07 -1.5779763e-07 -10.782488 0 1464501 -10.782488 -10.782488 2.6423099e-08 -4.3538542e-08 9.0302447e-08 3.2505392e-08 -10.782488 0 Loop time of 5.07222 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 = -10.7824253946 -10.7824882314 -10.7824882314 Force two-norm initial, final = 0.0295468 4.55122e-10 Force max component initial, final = 0.0288589 2.38114e-10 Final line search alpha, max atom move = 1 2.38114e-10 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2756 | 4.2756 | 4.2756 | 0.0 | 84.29 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 0.49 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 3.98 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.44 Other | | 0.5478 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464501 -10.785306 -10.785306 -4.3868409 1.8931082 0.0098930528 -15.063524 -10.785306 0 1464600 -10.785428 -10.785428 -0.11528826 0.025951764 -0.35858297 -0.013233563 -10.785428 0 1464700 -10.785428 -10.785428 0.0041523873 0.01948716 -0.011500678 0.0044706795 -10.785428 0 1464800 -10.785428 -10.785428 0.024730906 0.052669112 -0.001287713 0.022811318 -10.785428 0 1464900 -10.785428 -10.785428 0.00020141774 0.001629639 0.00085593778 -0.0018813235 -10.785428 0 1465000 -10.785428 -10.785428 -0.00060751364 -0.00017493805 0.0011998295 -0.0028474323 -10.785428 0 1465100 -10.785428 -10.785428 -4.0122127e-07 -7.4187154e-07 4.3073036e-07 -8.9252264e-07 -10.785428 0 1465200 -10.785428 -10.785428 -2.241429e-08 -4.4057577e-07 8.0008556e-07 -4.2675266e-07 -10.785428 0 1465207 -10.785428 -10.785428 1.0950516e-11 4.3963096e-09 -1.7738464e-09 -2.5896116e-09 -10.785428 0 Loop time of 4.23656 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7853061598 -10.7854284087 -10.7854284087 Force two-norm initial, final = 0.0408569 3.59134e-10 Force max component initial, final = 0.0397197 8.64553e-11 Final line search alpha, max atom move = 0.5 4.32277e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.867 | 3.867 | 3.867 | 0.0 | 91.28 Neigh | 0.042353 | 0.042353 | 0.042353 | 0.0 | 1.00 Comm | 0.078894 | 0.078894 | 0.078894 | 0.0 | 1.86 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.03 Other | | 0.2466 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465207 -10.789089 -10.789089 -5.5155836 2.684382 -0.047297814 -19.183835 -10.789089 0 1465300 -10.78929 -10.78929 0.2379067 -0.3704079 0.26872916 0.81539884 -10.78929 0 1465400 -10.789291 -10.789291 0.091794682 0.14288187 0.12344753 0.0090546434 -10.789291 0 1465500 -10.789291 -10.789291 -0.0040842139 -0.0086392167 -0.0065478386 0.0029344136 -10.789291 0 1465600 -10.789291 -10.789291 0.002749674 -0.0004420197 0.0061122986 0.0025787429 -10.789291 0 1465695 -10.789291 -10.789291 -9.0653977e-05 -0.0002390827 5.641748e-05 -8.9296713e-05 -10.789291 0 Loop time of 2.94295 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 = -10.7890888177 -10.7892914766 -10.7892914766 Force two-norm initial, final = 0.0521311 6.89919e-07 Force max component initial, final = 0.0505721 6.30047e-07 Final line search alpha, max atom move = 1 6.30047e-07 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3328 | 2.3328 | 2.3328 | 0.0 | 79.27 Neigh | 0.065675 | 0.065675 | 0.065675 | 0.0 | 2.23 Comm | 0.18076 | 0.18076 | 0.18076 | 0.0 | 6.14 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.73 Other | | 0.3423 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1465695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465695 -10.793812 -10.793812 -6.8351167 3.1531096 -0.13538614 -23.523074 -10.793812 0 1465700 -10.794015 -10.794015 1.8477665 3.0851778 2.4298399 0.028281808 -10.794015 0 1465800 -10.79412 -10.79412 -0.21945789 -0.094536802 -0.20472769 -0.35910918 -10.79412 0 1465900 -10.79412 -10.79412 -0.057254446 0.037800239 -0.033419228 -0.17614435 -10.79412 0 1466000 -10.79412 -10.79412 -0.019648663 -0.010676091 -0.017314811 -0.030955088 -10.79412 0 1466100 -10.79412 -10.79412 0.0052758086 0.012637503 0.00096059619 0.0022293271 -10.79412 0 1466200 -10.79412 -10.79412 0.0032453984 0.0036363942 0.0036219457 0.0024778553 -10.79412 0 1466300 -10.79412 -10.79412 0.00010666147 6.1875474e-05 0.00015087826 0.00010723067 -10.79412 0 1466373 -10.79412 -10.79412 -0.00014218527 -0.00050927191 0.00070125669 -0.0006185406 -10.79412 0 Loop time of 4.07724 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7938119285 -10.7941200762 -10.7941200762 Force two-norm initial, final = 0.0638521 2.90968e-06 Force max component initial, final = 0.0619923 1.84748e-06 Final line search alpha, max atom move = 1 1.84748e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4804 | 3.4804 | 3.4804 | 0.0 | 85.36 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 1.01 Comm | 0.24069 | 0.24069 | 0.24069 | 0.0 | 5.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.03 Other | | 0.3135 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466373 -10.799517 -10.799517 -8.4275908 3.0164482 -0.29111814 -28.008102 -10.799517 0 1466400 -10.799897 -10.799897 3.9683128 3.6906959 5.0912117 3.1230309 -10.799897 0 1466500 -10.79994 -10.79994 -1.6204181 -1.7637982 -1.1331265 -1.9643296 -10.79994 0 1466600 -10.799952 -10.799952 -0.2158818 -0.30004759 0.069695849 -0.41729366 -10.799952 0 1466700 -10.799955 -10.799955 0.15756304 0.15466906 0.14741844 0.17060162 -10.799955 0 1466800 -10.799955 -10.799955 0.11622563 0.059462475 0.073670301 0.21554411 -10.799955 0 1466900 -10.799955 -10.799955 -0.0021470594 -0.0026360552 -0.0037960225 -9.1006565e-06 -10.799955 0 1467000 -10.799955 -10.799955 -5.9781215e-05 -2.9322215e-06 3.2836608e-05 -0.00020924803 -10.799955 0 1467079 -10.799955 -10.799955 -1.9113115e-09 1.6610545e-08 -1.7365829e-08 -4.9786506e-09 -10.799955 0 Loop time of 4.37875 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7995174639 -10.7999551691 -10.7999551691 Force two-norm initial, final = 0.07576 1.27415e-09 Force max component initial, final = 0.0737844 2.69896e-10 Final line search alpha, max atom move = 0.5 1.34948e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6561 | 3.6561 | 3.6561 | 0.0 | 83.50 Neigh | 0.12421 | 0.12421 | 0.12421 | 0.0 | 2.84 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 3.05 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.03 Other | | 0.4633 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1467079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467079 -10.806202 -10.806202 -9.7885632 2.6697897 -0.24218415 -31.793295 -10.806202 0 1467100 -10.806673 -10.806673 -6.8156964 -7.8501957 -3.8106952 -8.7861982 -10.806673 0 1467200 -10.806758 -10.806758 -0.014679 -0.51686794 0.88096811 -0.40813717 -10.806758 0 1467300 -10.806769 -10.806769 0.22451677 -0.010207664 0.080326236 0.60343173 -10.806769 0 1467400 -10.80677 -10.80677 0.078314499 -0.06168252 0.21386452 0.082761501 -10.80677 0 1467500 -10.806771 -10.806771 0.015629946 0.015400281 -0.027167915 0.058657472 -10.806771 0 1467600 -10.806771 -10.806771 -0.0014341222 -0.001690529 -0.00070428477 -0.001907553 -10.806771 0 1467700 -10.806771 -10.806771 -2.0345713e-06 0.000555817 4.2071454e-05 -0.00060399217 -10.806771 0 1467786 -10.806771 -10.806771 3.5086948e-07 1.3307546e-07 3.6898164e-07 5.5055135e-07 -10.806771 0 Loop time of 4.3192 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8062022293 -10.8067706834 -10.8067706834 Force two-norm initial, final = 0.0857988 3.9597e-08 Force max component initial, final = 0.0837184 7.28288e-09 Final line search alpha, max atom move = 0.5 3.64144e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6136 | 3.6136 | 3.6136 | 0.0 | 83.66 Neigh | 0.080065 | 0.080065 | 0.080065 | 0.0 | 1.85 Comm | 0.22212 | 0.22212 | 0.22212 | 0.0 | 5.14 Output | 0.016483 | 0.016483 | 0.016483 | 0.0 | 0.38 Modify | 0.033918 | 0.033918 | 0.033918 | 0.0 | 0.79 Other | | 0.353 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 44 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 : 1467786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467786 -10.813747 -10.813747 -10.678925 2.4244242 -0.019376265 -34.441822 -10.813747 0 1467800 -10.814275 -10.814275 -3.0836311 -4.0832014 -5.0988178 -0.068874014 -10.814275 0 1467900 -10.814422 -10.814422 -0.097034176 0.023607585 0.20055524 -0.51526535 -10.814422 0 1468000 -10.814424 -10.814424 -0.014033546 -0.0047982008 -0.0063793088 -0.03092313 -10.814424 0 1468100 -10.814424 -10.814424 0.043136894 0.02232717 0.04974955 0.057333961 -10.814424 0 1468200 -10.814424 -10.814424 -0.010790647 -0.019220777 -0.0084207646 -0.0047303995 -10.814424 0 1468300 -10.814424 -10.814424 0.00016734844 -0.00054155062 -0.00030625119 0.0013498471 -10.814424 0 1468373 -10.814424 -10.814424 0.00010375246 -2.2670845e-05 0.00015087911 0.0001830491 -10.814424 0 Loop time of 3.65528 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8137467259 -10.8144239528 -10.8144239528 Force two-norm initial, final = 0.0928679 6.30453e-07 Force max component initial, final = 0.0906468 4.81786e-07 Final line search alpha, max atom move = 1 4.81786e-07 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0695 | 3.0695 | 3.0695 | 0.0 | 83.98 Neigh | 0.16337 | 0.16337 | 0.16337 | 0.0 | 4.47 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 3.76 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.03 Other | | 0.2836 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 55 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 : 1468373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468373 -10.821901 -10.821901 -11.162866 1.8611652 0.4040133 -35.753776 -10.821901 0 1468400 -10.822547 -10.822547 -1.8161164 -3.7639612 -0.63075133 -1.0536366 -10.822547 0 1468500 -10.822634 -10.822634 0.096547679 0.088069095 0.37190798 -0.17033404 -10.822634 0 1468600 -10.822638 -10.822638 0.21560238 0.32924279 0.26302717 0.054537185 -10.822638 0 1468700 -10.82264 -10.82264 0.09902205 0.024265489 0.12035851 0.15244215 -10.82264 0 1468800 -10.822643 -10.822643 -0.031666765 -0.053681511 -0.035364234 -0.0059545481 -10.822643 0 1468900 -10.822644 -10.822644 -0.0055798466 -0.0030658953 -0.0079294578 -0.0057441867 -10.822644 0 1469000 -10.822644 -10.822644 -0.0013424894 -0.00081387749 -0.0022810849 -0.00093250591 -10.822644 0 1469100 -10.822644 -10.822644 0.0018335143 -0.0063580818 0.0049574808 0.0069011437 -10.822644 0 1469148 -10.822644 -10.822644 9.1308708e-06 0.00014036949 0.00014047591 -0.00025345278 -10.822644 0 Loop time of 4.75693 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8219006396 -10.8226436236 -10.8226436236 Force two-norm initial, final = 0.096336 1.08774e-06 Force max component initial, final = 0.09405 6.66752e-07 Final line search alpha, max atom move = 1 6.66752e-07 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9402 | 3.9402 | 3.9402 | 0.0 | 82.83 Neigh | 0.082107 | 0.082107 | 0.082107 | 0.0 | 1.73 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 2.24 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.03 Other | | 0.6261 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469148 -10.830255 -10.830255 -11.186216 0.75389213 1.0344524 -35.346991 -10.830255 0 1469200 -10.830933 -10.830933 1.8630348 1.2106771 5.213563 -0.83513585 -10.830933 0 1469300 -10.83099 -10.83099 -0.015089679 -0.097741878 -0.18075011 0.23322295 -10.83099 0 1469400 -10.830991 -10.830991 0.0014554156 0.0056212097 -0.001817137 0.00056217411 -10.830991 0 1469500 -10.830991 -10.830991 0.00033990335 0.0010094315 0.0010898327 -0.0010795542 -10.830991 0 1469600 -10.830991 -10.830991 -0.00012110378 -1.3662717e-05 0.00063732576 -0.00098697438 -10.830991 0 1469700 -10.830991 -10.830991 5.794773e-05 0.00067631396 0.00013072984 -0.00063320061 -10.830991 0 1469800 -10.830991 -10.830991 1.8001737e-05 0.00023162774 -8.7487947e-05 -9.0134585e-05 -10.830991 0 1469852 -10.830991 -10.830991 1.7067394e-08 -1.7287324e-05 1.7449607e-05 -1.1108043e-07 -10.830991 0 Loop time of 4.32936 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8302547657 -10.8309914324 -10.8309914324 Force two-norm initial, final = 0.0951934 9.66145e-08 Force max component initial, final = 0.0929304 4.58553e-08 Final line search alpha, max atom move = 1 4.58553e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8 | 3.8 | 3.8 | 0.0 | 87.77 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 2.65 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 2.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.2885 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 40 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 : 1469852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469852 -10.83819 -10.83819 -10.335686 -0.69817203 2.0845403 -32.393426 -10.83819 0 1469900 -10.838786 -10.838786 -0.37337108 -0.76353913 -0.42153544 0.064961344 -10.838786 0 1470000 -10.838813 -10.838813 -0.019784134 -0.028225452 -0.0770194 0.045892449 -10.838813 0 1470100 -10.838814 -10.838814 -0.025126384 -0.045440541 0.01679536 -0.046733971 -10.838814 0 1470200 -10.838814 -10.838814 -0.021706131 -0.083080707 0.034512047 -0.016549732 -10.838814 0 1470300 -10.838814 -10.838814 0.0019909052 0.0024999668 0.001269471 0.0022032777 -10.838814 0 1470400 -10.838814 -10.838814 -0.00070421807 -0.00087091124 -0.00083531899 -0.00040642397 -10.838814 0 1470444 -10.838814 -10.838814 -0.00017776131 -0.00042514478 -0.00026623962 0.00015810046 -10.838814 0 Loop time of 3.59868 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8381899114 -10.838814007 -10.838814007 Force two-norm initial, final = 0.0874027 1.84779e-06 Force max component initial, final = 0.0851217 1.11654e-06 Final line search alpha, max atom move = 1 1.11654e-06 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0528 | 3.0528 | 3.0528 | 0.0 | 84.83 Neigh | 0.05083 | 0.05083 | 0.05083 | 0.0 | 1.41 Comm | 0.15655 | 0.15655 | 0.15655 | 0.0 | 4.35 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.03 Other | | 0.3372 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470444 -10.844868 -10.844868 -8.4280893 -2.5062374 3.5527818 -26.330812 -10.844868 0 1470500 -10.845256 -10.845256 0.031013505 0.66211085 0.41251515 -0.98158549 -10.845256 0 1470600 -10.845284 -10.845284 0.08008791 0.12787302 -0.18405445 0.29644516 -10.845284 0 1470700 -10.845284 -10.845284 -0.083182007 -0.11731377 -0.053066078 -0.079166175 -10.845284 0 1470800 -10.845284 -10.845284 0.055028323 0.077784794 0.048069527 0.039230649 -10.845284 0 1470900 -10.845284 -10.845284 -0.10792574 -0.15051959 -0.06331385 -0.10994379 -10.845284 0 1471000 -10.845284 -10.845284 0.023675612 0.034663829 -0.0025960999 0.038959106 -10.845284 0 1471100 -10.845284 -10.845284 -0.000419773 -0.000767866 0.00069517852 -0.0011866315 -10.845284 0 1471146 -10.845284 -10.845284 9.0324176e-05 0.00012794379 5.0576454e-05 9.2452285e-05 -10.845284 0 Loop time of 4.3327 on 1 procs for 702 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 = -10.8448683846 -10.8452842549 -10.8452842549 Force two-norm initial, final = 0.0718441 5.20953e-07 Force max component initial, final = 0.0691597 3.35918e-07 Final line search alpha, max atom move = 1 3.35918e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6441 | 3.6441 | 3.6441 | 0.0 | 84.11 Neigh | 0.17941 | 0.17941 | 0.17941 | 0.0 | 4.14 Comm | 0.084174 | 0.084174 | 0.084174 | 0.0 | 1.94 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.50 Other | | 0.403 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1471146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471146 -10.849428 -10.849428 -5.5535086 -4.5175125 5.2590592 -17.402073 -10.849428 0 1471200 -10.849608 -10.849608 0.31281812 0.48635188 1.763895 -1.3117925 -10.849608 0 1471300 -10.849614 -10.849614 0.23994068 0.16821935 0.3377999 0.21380278 -10.849614 0 1471400 -10.849614 -10.849614 0.064526745 0.13943899 0.0057356156 0.048405629 -10.849614 0 1471500 -10.849614 -10.849614 -0.00012999465 0.003588312 -0.0038741937 -0.00010410228 -10.849614 0 1471600 -10.849614 -10.849614 -0.0019724988 -0.00091864491 -0.0029113967 -0.0020874547 -10.849614 0 1471688 -10.849614 -10.849614 8.4732874e-05 5.8582104e-05 0.00038173508 -0.00018611856 -10.849614 0 Loop time of 3.24323 on 1 procs for 542 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 = -10.8494281898 -10.8496137702 -10.8496137702 Force two-norm initial, final = 0.0503368 1.12986e-06 Force max component initial, final = 0.045692 1.00198e-06 Final line search alpha, max atom move = 1 1.00198e-06 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7704 | 2.7704 | 2.7704 | 0.0 | 85.42 Neigh | 0.042963 | 0.042963 | 0.042963 | 0.0 | 1.32 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 3.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.3112 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1471688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471688 -10.851311 -10.851311 -2.1013068 -6.4243544 6.9052438 -6.7848099 -10.851311 0 1471700 -10.851339 -10.851339 -0.24555895 -0.2345252 -0.36937573 -0.13277593 -10.851339 0 1471800 -10.851345 -10.851345 0.0031787978 -0.0072974794 -0.012399544 0.029233417 -10.851345 0 1471900 -10.851346 -10.851346 -0.002219379 0.0075211519 0.0040550024 -0.018234291 -10.851346 0 1472000 -10.851346 -10.851346 0.14973516 0.10332378 0.16862763 0.17725407 -10.851346 0 1472100 -10.851346 -10.851346 0.013691176 -0.0069929238 0.040467591 0.0075988608 -10.851346 0 1472200 -10.851346 -10.851346 0.012138352 0.012965526 0.010598221 0.012851308 -10.851346 0 1472300 -10.851346 -10.851346 0.0084665524 0.019071268 -0.0029580198 0.0092864094 -10.851346 0 1472400 -10.851346 -10.851346 0.00015102911 0.0013668184 -0.0010743105 0.00016057944 -10.851346 0 1472500 -10.851346 -10.851346 0.00040097831 -0.00030512347 0.0030327847 -0.0015247263 -10.851346 0 1472503 -10.851346 -10.851346 0.00043270548 0.000328837 0.0012353771 -0.00026609766 -10.851346 0 Loop time of 4.85868 on 1 procs for 815 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 = -10.8513106318 -10.8513458663 -10.8513458663 Force two-norm initial, final = 0.0308456 3.53785e-06 Force max component initial, final = 0.018127 3.24219e-06 Final line search alpha, max atom move = 1 3.24219e-06 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1452 | 4.1452 | 4.1452 | 0.0 | 85.31 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.08 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 2.28 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.87 Other | | 0.5565 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472503 -10.85053 -10.85053 1.2950463 -7.8947162 8.1249206 3.6549346 -10.85053 0 1472600 -10.850546 -10.850546 0.001589032 -0.018365099 0.027371349 -0.0042391532 -10.850546 0 1472700 -10.850546 -10.850546 -0.0040135462 0.0042699524 -0.014351872 -0.0019587189 -10.850546 0 1472800 -10.850546 -10.850546 0.00010108907 0.0010239765 -0.00013502704 -0.00058568222 -10.850546 0 1472900 -10.850546 -10.850546 -0.00080641992 -0.0010462422 -3.8224002e-05 -0.0013347936 -10.850546 0 1472995 -10.850546 -10.850546 -4.3872734e-05 -2.951706e-05 -4.696816e-05 -5.5132982e-05 -10.850546 0 Loop time of 2.92761 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 = -10.8505302376 -10.8505458343 -10.8505458343 Force two-norm initial, final = 0.0313682 2.29115e-07 Force max component initial, final = 0.0213271 1.44716e-07 Final line search alpha, max atom move = 1 1.44716e-07 Iterations, force evaluations = 492 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4642 | 2.4642 | 2.4642 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098908 | 0.098908 | 0.098908 | 0.0 | 3.38 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.73 Other | | 0.343 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472995 -10.847656 -10.847656 4.056181 -8.6615164 8.6382789 12.19178 -10.847656 0 1473000 -10.847711 -10.847711 -1.4619856 -9.1386182 10.909086 -6.1564243 -10.847711 0 1473100 -10.847743 -10.847743 -0.071197806 -0.050878267 -0.055683896 -0.10703126 -10.847743 0 1473200 -10.847743 -10.847743 -0.12299856 -0.18911401 -0.070951719 -0.10892995 -10.847743 0 1473300 -10.847743 -10.847743 -0.0030208807 0.017175421 -0.037207278 0.010969215 -10.847743 0 1473400 -10.847743 -10.847743 -0.0018955801 0.036033156 -0.046475517 0.0047556212 -10.847743 0 1473500 -10.847743 -10.847743 0.00063220997 0.00042107222 0.00089348509 0.00058207261 -10.847743 0 1473600 -10.847743 -10.847743 0.00011696611 -0.00011167304 -4.3867549e-05 0.00050643891 -10.847743 0 1473668 -10.847743 -10.847743 -3.9921392e-05 3.3813894e-05 -2.5329888e-06 -0.00015104508 -10.847743 0 Loop time of 4.02784 on 1 procs for 673 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 = -10.8476561372 -10.8477433772 -10.8477433772 Force two-norm initial, final = 0.0459558 4.10038e-07 Force max component initial, final = 0.0320036 3.96476e-07 Final line search alpha, max atom move = 1 3.96476e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4032 | 3.4032 | 3.4032 | 0.0 | 84.49 Neigh | 0.024665 | 0.024665 | 0.024665 | 0.0 | 0.61 Comm | 0.13831 | 0.13831 | 0.13831 | 0.0 | 3.43 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.4601 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1473668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473668 -10.851384 -10.851384 -4.7891329 -0.68585646 1.4013515 -15.082894 -10.851384 0 1473700 -10.851495 -10.851495 -2.0184685 -2.6461351 -1.8552018 -1.5540687 -10.851495 0 1473800 -10.851511 -10.851511 -0.040962562 -0.35447109 -0.44199609 0.6735795 -10.851511 0 1473900 -10.851515 -10.851515 0.32571362 0.5837269 0.42146761 -0.028053644 -10.851515 0 1474000 -10.851516 -10.851516 -0.11180374 -0.13025999 -0.073576696 -0.13157453 -10.851516 0 1474100 -10.851516 -10.851516 -0.035727944 -0.041994148 -0.027796433 -0.037393252 -10.851516 0 1474200 -10.851516 -10.851516 -0.0019284862 0.03098031 -0.031314539 -0.0054512298 -10.851516 0 1474300 -10.851516 -10.851516 0.0096718607 -0.024607448 0.032724292 0.020898738 -10.851516 0 1474400 -10.851516 -10.851516 0.00037331015 -0.0017764863 -0.005049956 0.0079463727 -10.851516 0 1474500 -10.851516 -10.851516 0.00012920503 0.0010480793 0.00013558977 -0.00079605399 -10.851516 0 1474600 -10.851516 -10.851516 -4.4209622e-05 -8.9435424e-05 -0.00036129185 0.00031809841 -10.851516 0 1474700 -10.851516 -10.851516 0.00010995672 0.00049049764 0.00055382001 -0.00071444749 -10.851516 0 1474734 -10.851516 -10.851516 1.137687e-05 -9.1363166e-06 -1.3974314e-07 4.340667e-05 -10.851516 0 Loop time of 6.43271 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8513844049 -10.8515161979 -10.8515161979 Force two-norm initial, final = 0.0408393 3.09326e-07 Force max component initial, final = 0.0395984 1.13968e-07 Final line search alpha, max atom move = 1 1.13968e-07 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6082 | 5.6082 | 5.6082 | 0.0 | 87.18 Neigh | 0.056101 | 0.056101 | 0.056101 | 0.0 | 0.87 Comm | 0.18605 | 0.18605 | 0.18605 | 0.0 | 2.89 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.35 Other | | 0.5594 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1474734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474734 -10.847834 -10.847834 4.9389525 -9.6654375 9.221906 15.260389 -10.847834 0 1474800 -10.847962 -10.847962 -0.06239219 -0.20763663 -0.056077282 0.076537341 -10.847962 0 1474900 -10.847963 -10.847963 0.06572765 0.26124868 0.089309764 -0.1533755 -10.847963 0 1475000 -10.847964 -10.847964 0.035802747 0.15871514 0.0025225366 -0.053829434 -10.847964 0 1475100 -10.847964 -10.847964 0.16316971 0.11058912 -0.0052217505 0.38414175 -10.847964 0 1475200 -10.847964 -10.847964 -0.0042496739 -0.003598337 -0.0042536163 -0.0048970685 -10.847964 0 1475300 -10.847964 -10.847964 -0.0011193922 -0.003127095 -0.00087661509 0.00064553346 -10.847964 0 1475400 -10.847964 -10.847964 0.00026189825 0.00036990949 0.00020399019 0.00021179505 -10.847964 0 1475456 -10.847964 -10.847964 5.3446753e-06 -4.9154474e-06 -4.4853821e-06 2.5434855e-05 -10.847964 0 Loop time of 4.33117 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8478338866 -10.8479642957 -10.8479642957 Force two-norm initial, final = 0.0540474 1.08623e-07 Force max component initial, final = 0.0400574 6.676e-08 Final line search alpha, max atom move = 0.5 3.338e-08 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7525 | 3.7525 | 3.7525 | 0.0 | 86.64 Neigh | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.48 Comm | 0.099252 | 0.099252 | 0.099252 | 0.0 | 2.29 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.50 Other | | 0.4368 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1475456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475456 -10.843558 -10.843558 5.8132883 -9.3724344 8.4453691 18.36693 -10.843558 0 1475500 -10.84373 -10.84373 -0.36474062 -0.68614295 0.011725516 -0.41980443 -10.84373 0 1475600 -10.843738 -10.843738 -0.33171459 -0.36566689 -0.30344859 -0.3260283 -10.843738 0 1475700 -10.843739 -10.843739 -0.0072146223 0.00681144 -0.0019043944 -0.026550913 -10.843739 0 1475800 -10.843739 -10.843739 -0.0051561858 0.011626844 -0.011657422 -0.015437979 -10.843739 0 1475900 -10.843739 -10.843739 -6.964715e-05 6.6812578e-05 -4.555516e-05 -0.00023019887 -10.843739 0 1475936 -10.843739 -10.843739 4.0944665e-05 7.0885465e-05 0.00017495885 -0.00012301032 -10.843739 0 Loop time of 2.89613 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 = -10.8435582642 -10.8437390049 -10.8437390049 Force two-norm initial, final = 0.0595408 6.37303e-07 Force max component initial, final = 0.04822 4.59362e-07 Final line search alpha, max atom move = 1 4.59362e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4547 | 2.4547 | 2.4547 | 0.0 | 84.76 Neigh | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 0.15 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 2.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.03 Other | | 0.3617 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1475936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475936 -10.839335 -10.839335 5.8005785 -8.4916956 7.2167553 18.676676 -10.839335 0 1476000 -10.839515 -10.839515 -0.082525966 0.13853687 -0.22755662 -0.15855815 -10.839515 0 1476100 -10.839518 -10.839518 0.018301418 0.009098404 0.026584768 0.019221081 -10.839518 0 1476200 -10.839518 -10.839518 -0.0056414289 -0.0078829721 -0.0032965753 -0.0057447393 -10.839518 0 1476291 -10.839518 -10.839518 -1.1539862e-07 -2.2922349e-06 7.2885561e-07 1.2171834e-06 -10.839518 0 Loop time of 2.12159 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.839334732 -10.8395179704 -10.8395179704 Force two-norm initial, final = 0.0581906 3.43628e-07 Force max component initial, final = 0.0490433 7.23063e-08 Final line search alpha, max atom move = 0.5 3.61532e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 77.81 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 1.11 Comm | 0.17193 | 0.17193 | 0.17193 | 0.0 | 8.10 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.99 Other | | 0.2542 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1476291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476291 -10.83564 -10.83564 5.2536571 -6.9619484 5.79447 16.92845 -10.83564 0 1476300 -10.835746 -10.835746 -3.1657471 1.3954189 -1.8254683 -9.0671919 -10.835746 0 1476400 -10.835789 -10.835789 0.078942755 -0.19933036 -0.29037437 0.72653299 -10.835789 0 1476500 -10.835789 -10.835789 -0.0015805064 -0.049409064 -0.041807084 0.086474629 -10.835789 0 1476569 -10.835789 -10.835789 0.00017932109 -0.00025977125 0.00052866735 0.00026906716 -10.835789 0 Loop time of 1.66911 on 1 procs for 278 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8356400017 -10.8357893569 -10.8357893569 Force two-norm initial, final = 0.0514145 1.88357e-06 Force max component initial, final = 0.0444621 1.38871e-06 Final line search alpha, max atom move = 1 1.38871e-06 Iterations, force evaluations = 278 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 85.72 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 1.36 Comm | 0.009963 | 0.009963 | 0.009963 | 0.0 | 0.60 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.03 Other | | 0.2052 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476569 -10.832753 -10.832753 4.3732423 -4.9700789 4.3671288 13.722677 -10.832753 0 1476600 -10.832845 -10.832845 0.33081278 0.50117683 -0.077466136 0.56872764 -10.832845 0 1476700 -10.832852 -10.832852 0.041777831 0.070653914 0.011538292 0.043141287 -10.832852 0 1476800 -10.832852 -10.832852 -0.0024925459 0.0053463132 -0.0066073867 -0.0062165642 -10.832852 0 1476900 -10.832852 -10.832852 -0.0022271688 -0.0017952966 -0.0019350038 -0.0029512059 -10.832852 0 1477000 -10.832852 -10.832852 -0.00035444411 -0.00022197386 -9.1475934e-05 -0.00074988252 -10.832852 0 1477100 -10.832852 -10.832852 1.1113829e-06 -2.6469617e-07 4.3097509e-07 3.1678699e-06 -10.832852 0 1477193 -10.832852 -10.832852 -4.0617241e-07 -2.3521784e-07 -3.0521107e-07 -6.7808831e-07 -10.832852 0 Loop time of 3.76266 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8327525896 -10.8328516422 -10.8328516422 Force two-norm initial, final = 0.0408387 2.18502e-09 Force max component initial, final = 0.0360495 1.78127e-09 Final line search alpha, max atom move = 1 1.78127e-09 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2156 | 3.2156 | 3.2156 | 0.0 | 85.46 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.63 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 3.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.03 Other | | 0.3816 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1477193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477193 -10.830807 -10.830807 3.1357269 -3.0237297 2.9437979 9.4871126 -10.830807 0 1477200 -10.830842 -10.830842 -0.52153391 -0.75530492 -0.52233383 -0.28696298 -10.830842 0 1477300 -10.830857 -10.830857 -0.0079100576 -0.0065172438 -0.00085903016 -0.016353899 -10.830857 0 1477400 -10.830857 -10.830857 -0.013536941 -0.0063693554 -0.021973688 -0.012267778 -10.830857 0 1477500 -10.830857 -10.830857 -0.0025734027 -0.0028023404 -0.005202743 0.00028487534 -10.830857 0 1477600 -10.830857 -10.830857 0.0022269784 0.0049289571 0.0028333891 -0.0010814109 -10.830857 0 1477700 -10.830857 -10.830857 -0.00059779332 -0.0010718441 -0.00085780582 0.00013626992 -10.830857 0 1477800 -10.830857 -10.830857 0.00065801898 0.00066384618 0.0010177375 0.00029247322 -10.830857 0 1477900 -10.830857 -10.830857 -1.5978011e-05 -1.7774182e-05 -1.4588737e-05 -1.5571114e-05 -10.830857 0 1477909 -10.830857 -10.830857 -9.6063727e-08 9.3594209e-08 -2.6413765e-07 -1.1764774e-07 -10.830857 0 Loop time of 4.28277 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8308073303 -10.8308568957 -10.8308568957 Force two-norm initial, final = 0.0278846 8.16935e-09 Force max component initial, final = 0.0249269 1.98929e-09 Final line search alpha, max atom move = 0.5 9.94645e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6916 | 3.6916 | 3.6916 | 0.0 | 86.20 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.05 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 4.40 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0176 | 0.0176 | 0.0176 | 0.0 | 0.41 Other | | 0.3828 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1477909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477909 -10.829841 -10.829841 1.5749856 -1.5511567 1.5385744 4.7375391 -10.829841 0 1478000 -10.829856 -10.829856 0.059140852 0.17469265 -0.012371465 0.015101369 -10.829856 0 1478100 -10.829856 -10.829856 0.050279588 0.096826653 0.053309238 0.00070287386 -10.829856 0 1478200 -10.829856 -10.829856 0.019047692 0.013025168 -0.0002621033 0.044380011 -10.829856 0 1478300 -10.829856 -10.829856 -0.0027999242 -0.0030563756 -0.0021711104 -0.0031722865 -10.829856 0 1478400 -10.829856 -10.829856 3.2258492e-05 -7.6695149e-05 0.00010586263 6.7607991e-05 -10.829856 0 1478500 -10.829856 -10.829856 2.556101e-07 7.2241049e-07 -3.9452484e-07 4.3894466e-07 -10.829856 0 1478587 -10.829856 -10.829856 -6.5727466e-09 -9.1110693e-09 -3.3413349e-10 -1.0273037e-08 -10.829856 0 Loop time of 4.07919 on 1 procs for 678 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 = -10.8298414544 -10.8298558654 -10.8298558654 Force two-norm initial, final = 0.0140684 5.39183e-11 Force max component initial, final = 0.0124492 2.6995e-11 Final line search alpha, max atom move = 1 2.6995e-11 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4354 | 3.4354 | 3.4354 | 0.0 | 84.22 Neigh | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.05 Comm | 0.17532 | 0.17532 | 0.17532 | 0.0 | 4.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.53 Other | | 0.4443 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1478587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478587 -10.82985 -10.82985 -0.060911719 -0.39712476 0.1660042 0.048385406 -10.82985 0 1478600 -10.829851 -10.829851 -0.018731718 0.09686569 -0.17680348 0.023742634 -10.829851 0 1478700 -10.829851 -10.829851 0.0093506675 0.007225346 0.006147864 0.014678792 -10.829851 0 1478800 -10.829851 -10.829851 0.00072038977 -2.9491891e-05 0.00068263607 0.0015080251 -10.829851 0 1478900 -10.829851 -10.829851 5.5435482e-06 3.4804216e-05 -1.7884587e-06 -1.6385112e-05 -10.829851 0 1478942 -10.829851 -10.829851 -1.6206614e-08 -1.4861765e-07 3.0832768e-07 -2.0832988e-07 -10.829851 0 Loop time of 2.1413 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.829850356 -10.8298512741 -10.8298512741 Force two-norm initial, final = 0.00140393 4.78058e-08 Force max component initial, final = 0.00104362 1.25764e-08 Final line search alpha, max atom move = 0.5 6.2882e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8003 | 1.8003 | 1.8003 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 3.44 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.2665 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478942 -10.830824 -10.830824 -1.5378279 0.83817277 -1.1630788 -4.2885776 -10.830824 0 1479000 -10.830833 -10.830833 -0.19248172 -0.44418881 -0.064651816 -0.068604529 -10.830833 0 1479100 -10.830834 -10.830834 -0.0068153523 -0.044072038 0.026405028 -0.0027790473 -10.830834 0 1479200 -10.830834 -10.830834 0.064418103 0.068698059 0.0720869 0.05246935 -10.830834 0 1479300 -10.830834 -10.830834 -0.00027870067 -0.0048837914 0.0047230834 -0.00067539403 -10.830834 0 1479400 -10.830834 -10.830834 0.0044754458 0.0096926942 -0.00096666473 0.0047003081 -10.830834 0 1479500 -10.830834 -10.830834 -0.012537283 -0.019967941 -0.0043449422 -0.013298967 -10.830834 0 1479600 -10.830834 -10.830834 0.0010114553 0.0021201264 -0.00031461248 0.0012288521 -10.830834 0 1479700 -10.830834 -10.830834 -0.00021437591 -0.00026066614 -6.0540828e-05 -0.00032192077 -10.830834 0 1479745 -10.830834 -10.830834 0.00031858202 0.00060697657 5.284358e-05 0.00029592589 -10.830834 0 Loop time of 4.80254 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8308238788 -10.8308336457 -10.8308336457 Force two-norm initial, final = 0.012134 2.04119e-06 Force max component initial, final = 0.0112701 1.59498e-06 Final line search alpha, max atom move = 1 1.59498e-06 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0807 | 4.0807 | 4.0807 | 0.0 | 84.97 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.04 Comm | 0.19955 | 0.19955 | 0.19955 | 0.0 | 4.16 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.03 Other | | 0.5184 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1479745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479745 -10.832736 -10.832736 -2.7926174 2.3611681 -2.4552904 -8.2837297 -10.832736 0 1479800 -10.832773 -10.832773 -0.1005701 -0.10955269 -0.080343582 -0.11181401 -10.832773 0 1479900 -10.832774 -10.832774 -0.085077113 -0.11779539 -0.03843758 -0.098998367 -10.832774 0 1480000 -10.832774 -10.832774 -0.0069580225 -0.010629693 -0.0025874163 -0.0076569581 -10.832774 0 1480100 -10.832774 -10.832774 0.0010772916 0.001059387 0.001074895 0.0010975929 -10.832774 0 1480200 -10.832774 -10.832774 -0.0004135859 -0.00036686724 -0.0004691601 -0.00040473035 -10.832774 0 1480262 -10.832774 -10.832774 -0.00011897965 -0.00028335041 5.7145539e-05 -0.00013073407 -10.832774 0 Loop time of 3.12918 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 = -10.8327364149 -10.8327739938 -10.8327739938 Force two-norm initial, final = 0.024037 1.89617e-06 Force max component initial, final = 0.0217678 7.44472e-07 Final line search alpha, max atom move = 1 7.44472e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6572 | 2.6572 | 2.6572 | 0.0 | 84.92 Neigh | 0.046209 | 0.046209 | 0.046209 | 0.0 | 1.48 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 3.20 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.03 Other | | 0.3244 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1480262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480262 -10.835532 -10.835532 -3.7244826 4.3022855 -3.6928892 -11.782844 -10.835532 0 1480300 -10.835605 -10.835605 -0.079949102 -0.065289294 0.18876314 -0.36332115 -10.835605 0 1480400 -10.83561 -10.83561 0.29195486 0.29865839 0.11120064 0.46600555 -10.83561 0 1480500 -10.83561 -10.83561 -0.10276995 -0.16891334 -0.093536502 -0.045860013 -10.83561 0 1480600 -10.83561 -10.83561 0.017716938 0.063262926 0.04859397 -0.058706081 -10.83561 0 1480700 -10.83561 -10.83561 0.010485247 0.0027723046 0.010957075 0.01772636 -10.83561 0 1480800 -10.83561 -10.83561 -0.003871347 -0.0031643329 -0.0018743157 -0.0065753925 -10.83561 0 1480900 -10.83561 -10.83561 0.00029446925 0.00020618182 0.0002049957 0.00047223025 -10.83561 0 1480946 -10.83561 -10.83561 0.00011272801 0.00012814731 0.0002653895 -5.5352769e-05 -10.83561 0 Loop time of 4.14376 on 1 procs for 684 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 = -10.835532197 -10.8356104308 -10.8356104308 Force two-norm initial, final = 0.0350719 8.91359e-07 Force max component initial, final = 0.0309593 6.97233e-07 Final line search alpha, max atom move = 1 6.97233e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5499 | 3.5499 | 3.5499 | 0.0 | 85.67 Neigh | 0.0044169 | 0.0044169 | 0.0044169 | 0.0 | 0.11 Comm | 0.1429 | 0.1429 | 0.1429 | 0.0 | 3.45 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.445 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1480946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480946 -10.839089 -10.839089 -4.491404 6.1568866 -4.9138655 -14.717233 -10.839089 0 1481000 -10.839207 -10.839207 0.28718657 0.87454674 -0.27656292 0.2635759 -10.839207 0 1481100 -10.839212 -10.839212 0.045155703 0.18261903 -0.10830089 0.061148969 -10.839212 0 1481200 -10.839213 -10.839213 -0.0047635082 0.0042300305 -0.01887052 0.00034996483 -10.839213 0 1481300 -10.839213 -10.839213 0.0001629658 0.0002671838 -2.0930532e-05 0.00024264412 -10.839213 0 1481390 -10.839213 -10.839213 -0.0011890988 -0.00070930339 -0.0011380534 -0.0017199397 -10.839213 0 Loop time of 2.71172 on 1 procs for 444 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 = -10.8390888718 -10.8392131346 -10.8392131346 Force two-norm initial, final = 0.0447342 6.3656e-06 Force max component initial, final = 0.0386637 4.51872e-06 Final line search alpha, max atom move = 1 4.51872e-06 Iterations, force evaluations = 444 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3646 | 2.3646 | 2.3646 | 0.0 | 87.20 Neigh | 0.065846 | 0.065846 | 0.065846 | 0.0 | 2.43 Comm | 0.036748 | 0.036748 | 0.036748 | 0.0 | 1.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.2435 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1481390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481390 -10.843185 -10.843185 -5.1272436 7.534338 -6.1412319 -16.774837 -10.843185 0 1481400 -10.843305 -10.843305 -0.4027783 9.9188965 -7.5750853 -3.5521461 -10.843305 0 1481500 -10.84334 -10.84334 0.45636392 0.88575509 -0.089883388 0.57322005 -10.84334 0 1481600 -10.843346 -10.843346 -0.34113333 0.034570066 -0.58710109 -0.47086898 -10.843346 0 1481700 -10.843347 -10.843347 0.091742605 0.29726124 0.14530892 -0.16734234 -10.843347 0 1481800 -10.843348 -10.843348 0.021860739 0.046417831 0.083269141 -0.064104756 -10.843348 0 1481900 -10.843348 -10.843348 0.054923517 0.057237379 0.046941506 0.060591665 -10.843348 0 1482000 -10.843348 -10.843348 0.0023847017 -0.005664605 -0.016635942 0.029454652 -10.843348 0 1482100 -10.843348 -10.843348 0.014827224 -0.004001354 0.022744493 0.025738534 -10.843348 0 1482200 -10.843348 -10.843348 0.015978381 0.0047582739 0.010233867 0.032943003 -10.843348 0 1482300 -10.843348 -10.843348 0.0039122216 0.0066873661 -0.00019499177 0.0052442905 -10.843348 0 1482400 -10.843348 -10.843348 0.00042596267 0.00033626523 0.00051970882 0.00042191397 -10.843348 0 1482447 -10.843348 -10.843348 -9.0537935e-07 -1.0309142e-06 -6.9119227e-07 -9.9403154e-07 -10.843348 0 Loop time of 6.37884 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8431848632 -10.8433477924 -10.8433477924 Force two-norm initial, final = 0.0519061 7.67605e-08 Force max component initial, final = 0.0440613 1.4406e-08 Final line search alpha, max atom move = 0.5 7.20301e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5003 | 5.5003 | 5.5003 | 0.0 | 86.23 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.36 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 1.74 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.03 Other | | 0.742 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482447 -10.847442 -10.847442 -5.443006 8.3194109 -7.3465499 -17.301879 -10.847442 0 1482500 -10.847613 -10.847613 -0.45656224 0.83727457 -0.47987193 -1.7270894 -10.847613 0 1482600 -10.847617 -10.847617 -0.039276644 -0.0045931432 -0.044218986 -0.069017802 -10.847617 0 1482700 -10.847617 -10.847617 0.0012810246 0.0012627647 -0.00044954236 0.0030298514 -10.847617 0 1482800 -10.847617 -10.847617 1.272775e-05 -0.00041291913 0.00071376041 -0.00026265803 -10.847617 0 1482812 -10.847617 -10.847617 4.9231706e-05 3.3288935e-05 0.00012516513 -1.0758943e-05 -10.847617 0 Loop time of 2.23659 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8474422022 -10.8476174164 -10.8476174164 Force two-norm initial, final = 0.054969 3.92474e-07 Force max component initial, final = 0.0454365 3.2867e-07 Final line search alpha, max atom move = 0.5 1.64335e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 86.06 Neigh | 0.025302 | 0.025302 | 0.025302 | 0.0 | 1.13 Comm | 0.054101 | 0.054101 | 0.054101 | 0.0 | 2.42 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.02112 | 0.02112 | 0.02112 | 0.0 | 0.94 Other | | 0.2111 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1482812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482812 -10.851289 -10.851289 -5.0237531 8.7855729 -8.2867974 -15.570035 -10.851289 0 1482900 -10.851431 -10.851431 0.42406584 -0.22957138 1.1181804 0.3835885 -10.851431 0 1483000 -10.851433 -10.851433 0.047246824 -0.04604638 0.14597596 0.041810895 -10.851433 0 1483100 -10.851433 -10.851433 -0.010090382 -0.019935993 -0.027983934 0.017648782 -10.851433 0 1483200 -10.851433 -10.851433 -0.0029487193 -0.0072235424 -0.0031308865 0.001508271 -10.851433 0 1483300 -10.851433 -10.851433 0.010836655 0.0067593602 0.0065436603 0.019206946 -10.851433 0 1483400 -10.851433 -10.851433 4.2589151e-06 0.00010990298 5.3616329e-06 -0.00010248787 -10.851433 0 1483500 -10.851433 -10.851433 -2.4556023e-05 -1.8492247e-05 -6.0783154e-05 5.6073304e-06 -10.851433 0 1483533 -10.851433 -10.851433 -3.3799883e-08 -1.6121006e-06 -1.1527552e-07 1.6259765e-06 -10.851433 0 Loop time of 4.35622 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8512889054 -10.8514329467 -10.8514329467 Force two-norm initial, final = 0.0525745 1.07472e-08 Force max component initial, final = 0.04088 4.2694e-09 Final line search alpha, max atom move = 0.5 2.1347e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7534 | 3.7534 | 3.7534 | 0.0 | 86.16 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.57 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 4.71 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.03 Other | | 0.3713 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483533 -10.853968 -10.853968 -3.6280325 8.8669519 -8.887753 -10.863297 -10.853968 0 1483600 -10.854042 -10.854042 -0.020102402 -0.13792766 0.28275332 -0.20513286 -10.854042 0 1483700 -10.854042 -10.854042 -0.0022469043 -0.0052387548 -0.0030531609 0.0015512029 -10.854042 0 1483800 -10.854042 -10.854042 -4.720739e-05 0.0016261604 -0.00041577228 -0.0013520103 -10.854042 0 1483887 -10.854042 -10.854042 -4.2643393e-06 -0.00010973544 1.9679158e-05 7.7263269e-05 -10.854042 0 Loop time of 2.14498 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8539680206 -10.8540424846 -10.8540424846 Force two-norm initial, final = 0.0440797 4.56084e-07 Force max component initial, final = 0.0285169 2.87953e-07 Final line search alpha, max atom move = 0.5 1.43976e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8644 | 1.8644 | 1.8644 | 0.0 | 86.92 Neigh | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.97 Comm | 0.070096 | 0.070096 | 0.070096 | 0.0 | 3.27 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.189 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1483887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483887 -10.854659 -10.854659 -1.0090664 8.659878 -8.9052183 -2.7818589 -10.854659 0 1483900 -10.854671 -10.854671 0.5429009 0.68765512 -0.10025755 1.0413051 -10.854671 0 1484000 -10.854673 -10.854673 0.047358609 0.070377113 -0.057647052 0.12934577 -10.854673 0 1484100 -10.854673 -10.854673 0.00218776 0.0065856404 -0.0019388125 0.0019164522 -10.854673 0 1484139 -10.854673 -10.854673 5.1059299e-06 0.00019751995 0.00045285547 -0.00063505763 -10.854673 0 Loop time of 1.53103 on 1 procs for 252 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 = -10.854658772 -10.8546725558 -10.8546725558 Force two-norm initial, final = 0.0334935 3.42739e-06 Force max component initial, final = 0.0233737 1.66687e-06 Final line search alpha, max atom move = 1 1.66687e-06 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 83.85 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.21 Comm | 0.029523 | 0.029523 | 0.029523 | 0.0 | 1.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.03 Other | | 0.1987 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1484139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484139 -10.852718 -10.852718 2.5180473 7.7601342 -8.1592794 7.9532872 -10.852718 0 1484200 -10.852761 -10.852761 -0.24329889 -0.17989059 -0.96680327 0.41679717 -10.852761 0 1484300 -10.852761 -10.852761 -0.087867417 -0.11418717 -0.053849455 -0.095565622 -10.852761 0 1484400 -10.852762 -10.852762 -0.042295738 -0.024035931 -0.044125011 -0.058726272 -10.852762 0 1484500 -10.852762 -10.852762 -0.015134737 -0.026702951 -0.0048488381 -0.013852423 -10.852762 0 1484600 -10.852762 -10.852762 -0.0001193189 -0.0031706547 0.0025466287 0.00026606926 -10.852762 0 1484700 -10.852762 -10.852762 0.0012244193 0.0098781033 -0.0021730538 -0.0040317917 -10.852762 0 1484800 -10.852762 -10.852762 1.2370319e-06 -0.00043787406 0.00066184007 -0.00022025492 -10.852762 0 1484862 -10.852762 -10.852762 -0.00073854834 -0.00031022224 -0.0011458597 -0.00075956303 -10.852762 0 Loop time of 4.3618 on 1 procs for 723 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 = -10.8527179681 -10.8527616012 -10.8527616012 Force two-norm initial, final = 0.0365592 3.74864e-06 Force max component initial, final = 0.0214151 3.00831e-06 Final line search alpha, max atom move = 1 3.00831e-06 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7016 | 3.7016 | 3.7016 | 0.0 | 84.86 Neigh | 0.04509 | 0.04509 | 0.04509 | 0.0 | 1.03 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 3.40 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.03 Other | | 0.4654 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1484862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484862 -10.847996 -10.847996 6.3624881 6.0927704 -6.7912966 19.78599 -10.847996 0 1484900 -10.848186 -10.848186 0.36095112 0.33955759 1.5489022 -0.8056064 -10.848186 0 1485000 -10.848199 -10.848199 -0.40330645 -0.38685798 0.040627815 -0.86368919 -10.848199 0 1485100 -10.848205 -10.848205 -0.041555413 -0.19323875 -0.25834942 0.32692193 -10.848205 0 1485200 -10.848206 -10.848206 -0.028365056 0.098240136 0.1914888 -0.3748241 -10.848206 0 1485300 -10.848208 -10.848208 0.029404293 0.13987423 0.037796855 -0.089458202 -10.848208 0 1485400 -10.848208 -10.848208 -0.013456274 -0.013606527 -0.027613422 0.00085112678 -10.848208 0 1485500 -10.848208 -10.848208 0.0013390202 0.0019194306 0.0015805644 0.00051706564 -10.848208 0 1485600 -10.848208 -10.848208 -0.0018250877 -0.001534481 -0.0019054894 -0.0020352927 -10.848208 0 1485700 -10.848208 -10.848208 -1.3530532e-05 6.5033429e-05 8.804445e-05 -0.00019366947 -10.848208 0 1485731 -10.848208 -10.848208 0.00052574044 0.0011382428 0.00089098524 -0.00045200673 -10.848208 0 Loop time of 5.25594 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8479955553 -10.8482081419 -10.8482081419 Force two-norm initial, final = 0.0584727 3.9933e-06 Force max component initial, final = 0.0519353 2.98819e-06 Final line search alpha, max atom move = 1 2.98819e-06 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7171 | 4.7171 | 4.7171 | 0.0 | 89.75 Neigh | 0.020517 | 0.020517 | 0.020517 | 0.0 | 0.39 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 2.45 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.03 Other | | 0.3875 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1485731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485731 -10.840963 -10.840963 9.8095314 3.9018509 -5.0916671 30.61841 -10.840963 0 1485800 -10.841433 -10.841433 0.041598853 0.22197018 0.027393777 -0.1245674 -10.841433 0 1485900 -10.841438 -10.841438 -0.02121031 -0.095490969 -0.090446497 0.12230654 -10.841438 0 1486000 -10.841438 -10.841438 -0.1003349 -0.1502026 -0.17452511 0.023723003 -10.841438 0 1486100 -10.841439 -10.841439 0.11828944 0.12068371 0.094831861 0.13935276 -10.841439 0 1486200 -10.841439 -10.841439 0.0120619 0.018283194 0.010296424 0.0076060838 -10.841439 0 1486300 -10.841439 -10.841439 -0.01185903 0.0027623456 -0.030045088 -0.0082943462 -10.841439 0 1486400 -10.841439 -10.841439 -5.7135007e-05 -0.004932902 0.0071161691 -0.0023546721 -10.841439 0 1486500 -10.841439 -10.841439 -4.4586952e-05 -0.00019584838 -4.3114547e-05 0.00010520207 -10.841439 0 1486519 -10.841439 -10.841439 4.3230857e-05 -0.00012009774 0.0004921468 -0.00024235649 -10.841439 0 Loop time of 4.79775 on 1 procs for 788 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 = -10.8409626519 -10.8414386024 -10.8414386024 Force two-norm initial, final = 0.0841927 1.54808e-06 Force max component initial, final = 0.0803861 1.29263e-06 Final line search alpha, max atom move = 1 1.29263e-06 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0411 | 4.0411 | 4.0411 | 0.0 | 84.23 Neigh | 0.086186 | 0.086186 | 0.086186 | 0.0 | 1.80 Comm | 0.17932 | 0.17932 | 0.17932 | 0.0 | 3.74 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.03 Other | | 0.4893 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1486519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486519 -10.832497 -10.832497 12.270128 1.6029145 -3.4125026 38.619973 -10.832497 0 1486600 -10.833215 -10.833215 -0.12342382 -1.5493878 -0.19245759 1.3715739 -10.833215 0 1486700 -10.833221 -10.833221 -0.008027912 -0.0071504231 0.011657011 -0.028590324 -10.833221 0 1486800 -10.833221 -10.833221 -0.012028242 -0.0037257255 -0.0075645871 -0.024794414 -10.833221 0 1486900 -10.833221 -10.833221 -0.014579158 -0.030180579 -0.015178248 0.0016213542 -10.833221 0 1487000 -10.833221 -10.833221 -0.00034083857 -0.00018497662 -0.00039394462 -0.00044359446 -10.833221 0 1487100 -10.833221 -10.833221 -2.0046812e-05 -2.4121861e-05 8.4843212e-05 -0.00012086179 -10.833221 0 1487142 -10.833221 -10.833221 0.00022124841 0.00026215394 -0.00017342775 0.00057501903 -10.833221 0 Loop time of 3.85964 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 = -10.832496826 -10.8332212202 -10.8332212202 Force two-norm initial, final = 0.104478 1.72559e-06 Force max component initial, final = 0.101428 1.50999e-06 Final line search alpha, max atom move = 1 1.50999e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.173 | 3.173 | 3.173 | 0.0 | 82.21 Neigh | 0.073031 | 0.073031 | 0.073031 | 0.0 | 1.89 Comm | 0.20647 | 0.20647 | 0.20647 | 0.0 | 5.35 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.56 Other | | 0.3853 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1487142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487142 -10.823518 -10.823518 13.642442 -0.30277145 -1.9935432 43.223641 -10.823518 0 1487200 -10.824371 -10.824371 1.2166402 5.8478657 -0.53740301 -1.6605421 -10.824371 0 1487300 -10.824393 -10.824393 0.18408835 -0.057810186 0.16728091 0.44279432 -10.824393 0 1487400 -10.824393 -10.824393 0.14685288 0.17972457 0.30423232 -0.04339825 -10.824393 0 1487500 -10.824394 -10.824394 -0.056463661 -0.073495729 -0.042698389 -0.053196865 -10.824394 0 1487600 -10.824395 -10.824395 -0.0072456139 -0.036107992 0.019790941 -0.0054197909 -10.824395 0 1487700 -10.824395 -10.824395 -2.8873977e-05 -0.00011984573 5.2214946e-07 3.270165e-05 -10.824395 0 1487751 -10.824395 -10.824395 6.9506267e-06 -4.3608407e-06 1.890986e-05 6.3028611e-06 -10.824395 0 Loop time of 3.77637 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8235181133 -10.8243945083 -10.8243945083 Force two-norm initial, final = 0.116468 6.95318e-08 Force max component initial, final = 0.113568 4.97081e-08 Final line search alpha, max atom move = 0.5 2.48541e-08 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2268 | 3.2268 | 3.2268 | 0.0 | 85.45 Neigh | 0.050962 | 0.050962 | 0.050962 | 0.0 | 1.35 Comm | 0.14492 | 0.14492 | 0.14492 | 0.0 | 3.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.03 Other | | 0.3523 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1487751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487751 -10.814768 -10.814768 13.982967 -1.6348907 -1.0218571 44.605648 -10.814768 0 1487800 -10.815645 -10.815645 4.4996981 4.1207456 0.8915263 8.4868225 -10.815645 0 1487900 -10.815675 -10.815675 0.0023889989 0.52864328 0.078890116 -0.6003664 -10.815675 0 1488000 -10.815676 -10.815676 -0.10874173 -0.097671871 -0.073866884 -0.15468645 -10.815676 0 1488100 -10.815676 -10.815676 0.068443227 0.049611455 0.082925198 0.072793027 -10.815676 0 1488200 -10.815676 -10.815676 0.012677989 0.014836331 0.0080820801 0.015115554 -10.815676 0 1488300 -10.815676 -10.815676 -0.014443926 -0.015178908 -0.0068248005 -0.02132807 -10.815676 0 1488400 -10.815676 -10.815676 6.1409895e-05 9.2053199e-05 -5.9140773e-05 0.00015131726 -10.815676 0 1488466 -10.815676 -10.815676 -1.2899926e-05 1.5101958e-05 -2.8054308e-05 -2.5747429e-05 -10.815676 0 Loop time of 4.39041 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 = -10.8147676115 -10.8156761053 -10.8156761053 Force two-norm initial, final = 0.120099 1.69389e-07 Force max component initial, final = 0.117258 7.37848e-08 Final line search alpha, max atom move = 1 7.37848e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6449 | 3.6449 | 3.6449 | 0.0 | 83.02 Neigh | 0.11773 | 0.11773 | 0.11773 | 0.0 | 2.68 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 3.30 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.03 Other | | 0.4812 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1488466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488466 -10.806727 -10.806727 13.424875 -2.4662124 -0.48084195 43.22168 -10.806727 0 1488500 -10.807509 -10.807509 -0.51328609 -0.082365122 -0.077691959 -1.3798012 -10.807509 0 1488600 -10.807566 -10.807566 -0.0096189196 -0.033753155 0.02833559 -0.023439193 -10.807566 0 1488700 -10.807566 -10.807566 0.046951873 0.053475201 0.05210014 0.035280277 -10.807566 0 1488800 -10.807566 -10.807566 0.0045801844 0.0031985082 0.0039509335 0.0065911113 -10.807566 0 1488900 -10.807566 -10.807566 -0.015381833 -0.010288698 -0.0081114318 -0.02774537 -10.807566 0 1489000 -10.807566 -10.807566 -3.5447018e-05 -6.0254014e-05 -0.00010263892 5.6551886e-05 -10.807566 0 1489052 -10.807566 -10.807566 -2.5675881e-05 -6.880242e-05 -1.0262516e-05 2.0372928e-06 -10.807566 0 Loop time of 3.61596 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8067274541 -10.8075662065 -10.8075662065 Force two-norm initial, final = 0.116392 1.83558e-07 Force max component initial, final = 0.113683 1.81088e-07 Final line search alpha, max atom move = 1 1.81088e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0203 | 3.0203 | 3.0203 | 0.0 | 83.53 Neigh | 0.15796 | 0.15796 | 0.15796 | 0.0 | 4.37 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 4.90 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.03 Other | | 0.2591 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1489052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489052 -10.799646 -10.799646 12.25709 -2.8382957 -0.11122154 39.720788 -10.799646 0 1489100 -10.800319 -10.800319 0.88324402 -1.6419824 -0.068996626 4.3607111 -10.800319 0 1489200 -10.800351 -10.800351 0.10993036 0.055602193 0.1269624 0.1472265 -10.800351 0 1489300 -10.800351 -10.800351 0.018950619 0.048052115 0.0043354591 0.0044642841 -10.800351 0 1489400 -10.800351 -10.800351 -0.00086656362 -0.00075079884 0.018989752 -0.020838644 -10.800351 0 1489500 -10.800351 -10.800351 -0.0040331255 -0.0060502062 -0.0021871553 -0.003862015 -10.800351 0 1489600 -10.800351 -10.800351 0.00043139284 1.3006496e-05 -0.0005848188 0.0018659908 -10.800351 0 1489700 -10.800351 -10.800351 1.4218379e-06 2.3946061e-06 5.0877414e-06 -3.2168339e-06 -10.800351 0 1489758 -10.800351 -10.800351 -1.6413088e-09 1.3399387e-08 -1.5232498e-09 -1.6800063e-08 -10.800351 0 Loop time of 4.33641 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.799645618 -10.8003509053 -10.8003509053 Force two-norm initial, final = 0.107023 2.62809e-09 Force max component initial, final = 0.104533 5.68892e-10 Final line search alpha, max atom move = 0.5 2.84446e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6269 | 3.6269 | 3.6269 | 0.0 | 83.64 Neigh | 0.10727 | 0.10727 | 0.10727 | 0.0 | 2.47 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 2.02 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.03 Other | | 0.5131 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489758 -10.793609 -10.793609 10.516476 -3.2403914 0.10036304 34.689456 -10.793609 0 1489800 -10.794112 -10.794112 0.8754987 1.9290031 0.12866241 0.56883055 -10.794112 0 1489900 -10.794144 -10.794144 -0.73242321 -0.97270038 -0.80142894 -0.4231403 -10.794144 0 1490000 -10.79415 -10.79415 -0.0014733636 0.024184849 -0.24626498 0.21766004 -10.79415 0 1490100 -10.794151 -10.794151 -0.19369648 -0.080936336 -0.25591741 -0.24423569 -10.794151 0 1490200 -10.794152 -10.794152 -0.10232778 -0.10117736 -0.11408071 -0.091725283 -10.794152 0 1490300 -10.794152 -10.794152 -0.0041930172 0.0098339807 0.04130516 -0.063718192 -10.794152 0 1490400 -10.794152 -10.794152 0.048935674 0.059024304 0.04235775 0.045424968 -10.794152 0 1490500 -10.794152 -10.794152 -0.0019979474 0.0086460539 0.00026042953 -0.014900326 -10.794152 0 1490600 -10.794152 -10.794152 0.00098768456 0.00084363747 0.0011321218 0.00098729438 -10.794152 0 1490700 -10.794152 -10.794152 -4.7483775e-06 -6.1730549e-05 -1.1193456e-05 5.8678872e-05 -10.794152 0 1490800 -10.794152 -10.794152 -2.491161e-05 -2.6003921e-06 -2.2985168e-05 -4.914927e-05 -10.794152 0 1490815 -10.794152 -10.794152 -4.3168906e-09 8.2700262e-07 -7.7591076e-07 -6.4042541e-08 -10.794152 0 Loop time of 6.43869 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.79360941 -10.7941519702 -10.7941519702 Force two-norm initial, final = 0.0936363 1.24202e-08 Force max component initial, final = 0.0913413 2.20229e-09 Final line search alpha, max atom move = 0.5 1.10115e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3442 | 5.3442 | 5.3442 | 0.0 | 83.00 Neigh | 0.091489 | 0.091489 | 0.091489 | 0.0 | 1.42 Comm | 0.25463 | 0.25463 | 0.25463 | 0.0 | 3.95 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.03 Other | | 0.7459 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1490815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490815 -10.788599 -10.788599 8.5722921 -3.4109854 0.14844527 28.979416 -10.788599 0 1490900 -10.788968 -10.788968 -0.037298991 0.58668504 -0.054569884 -0.64401213 -10.788968 0 1491000 -10.788977 -10.788977 -0.094579228 -0.02987968 0.41823158 -0.67208959 -10.788977 0 1491100 -10.78898 -10.78898 0.37429201 0.02158422 0.59873236 0.50255946 -10.78898 0 1491200 -10.788985 -10.788985 0.0026991786 0.031553288 0.20500749 -0.22846324 -10.788985 0 1491300 -10.788985 -10.788985 -0.0043607671 -0.00074035737 -0.0039398579 -0.008402086 -10.788985 0 1491400 -10.788985 -10.788985 5.4189954e-06 -2.265325e-06 -1.3815389e-05 3.23377e-05 -10.788985 0 1491463 -10.788985 -10.788985 -4.7012497e-07 -5.2535205e-06 4.7094961e-06 -8.6635049e-07 -10.788985 0 Loop time of 3.9483 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 = -10.7885994688 -10.7889854125 -10.7889854125 Force two-norm initial, final = 0.0784428 3.62754e-08 Force max component initial, final = 0.0763428 1.38463e-08 Final line search alpha, max atom move = 1 1.38463e-08 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2015 | 3.2015 | 3.2015 | 0.0 | 81.09 Neigh | 0.069796 | 0.069796 | 0.069796 | 0.0 | 1.77 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 3.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.55 Other | | 0.5094 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491463 -10.784562 -10.784562 6.8384646 -2.9839137 0.15531417 23.343993 -10.784562 0 1491500 -10.784794 -10.784794 -2.5895203 -3.4315095 -1.1822968 -3.1547547 -10.784794 0 1491600 -10.784813 -10.784813 -0.22230352 -1.1994278 -1.4722924 2.0048096 -10.784813 0 1491700 -10.784818 -10.784818 -0.017686723 -0.017060715 0.0028785031 -0.038877956 -10.784818 0 1491800 -10.784818 -10.784818 -0.0084455977 0.073752115 -0.08204021 -0.017048698 -10.784818 0 1491900 -10.784818 -10.784818 -0.00060717238 -0.0018584856 -0.00080086438 0.00083783282 -10.784818 0 1492000 -10.784818 -10.784818 -0.00065564758 -0.00071046292 -0.00093103173 -0.00032544809 -10.784818 0 1492100 -10.784818 -10.784818 -0.00041654842 -0.00033294745 -0.00026069326 -0.00065600457 -10.784818 0 1492163 -10.784818 -10.784818 1.4514935e-05 2.2780265e-05 6.7699957e-06 1.3994545e-05 -10.784818 0 Loop time of 4.26344 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7845618553 -10.7848183639 -10.7848183639 Force two-norm initial, final = 0.0632895 9.77239e-08 Force max component initial, final = 0.0615221 6.00595e-08 Final line search alpha, max atom move = 1 6.00595e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7281 | 3.7281 | 3.7281 | 0.0 | 87.44 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 1.16 Comm | 0.098765 | 0.098765 | 0.098765 | 0.0 | 2.32 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.03 Other | | 0.3854 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492163 -10.781456 -10.781456 5.3262374 -2.1603969 0.15541861 17.98369 -10.781456 0 1492200 -10.781603 -10.781603 1.7025359 3.0386924 -1.1921784 3.2610935 -10.781603 0 1492300 -10.781611 -10.781611 -0.23899486 -0.26577195 -0.28920374 -0.16200888 -10.781611 0 1492400 -10.781612 -10.781612 -0.027420951 -0.088589911 0.19589029 -0.18956323 -10.781612 0 1492500 -10.781612 -10.781612 0.0066733519 0.15318103 -0.066120601 -0.067040375 -10.781612 0 1492600 -10.781612 -10.781612 0.035433968 0.025086726 0.15226789 -0.071052714 -10.781612 0 1492700 -10.781613 -10.781613 0.0046341109 0.011250295 -0.031051532 0.03370357 -10.781613 0 1492800 -10.781613 -10.781613 -0.0011196059 0.0014571802 -0.00053982726 -0.0042761708 -10.781613 0 1492900 -10.781613 -10.781613 0.00073306748 -0.00030620171 0.0012348391 0.0012705651 -10.781613 0 1492983 -10.781613 -10.781613 -0.00013967863 -0.00027557061 1.1292757e-06 -0.00014459457 -10.781613 0 Loop time of 4.96269 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 = -10.7814560268 -10.7816125139 -10.7816125139 Force two-norm initial, final = 0.0487323 1.28213e-06 Force max component initial, final = 0.0474113 7.26717e-07 Final line search alpha, max atom move = 1 7.26717e-07 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1392 | 4.1392 | 4.1392 | 0.0 | 83.41 Neigh | 0.047311 | 0.047311 | 0.047311 | 0.0 | 0.95 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 2.65 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.03 Other | | 0.6428 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1492983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492983 -10.779244 -10.779244 3.8246585 -1.3680122 0.11789718 12.724091 -10.779244 0 1493000 -10.77931 -10.77931 -0.71228933 -0.049950794 -1.3157105 -0.77120671 -10.77931 0 1493100 -10.779326 -10.779326 0.10971607 0.064102374 0.21756786 0.047477962 -10.779326 0 1493200 -10.779326 -10.779326 -0.068044468 -0.060724149 -0.083566591 -0.059842665 -10.779326 0 1493300 -10.779326 -10.779326 0.00052487313 0.00052631582 -0.00064566232 0.0016939659 -10.779326 0 1493400 -10.779326 -10.779326 0.0014485226 0.0028829784 0.0012782262 0.00018436314 -10.779326 0 1493500 -10.779326 -10.779326 -1.0856328e-05 9.8342063e-05 -0.00011988103 -1.1030018e-05 -10.779326 0 1493572 -10.779326 -10.779326 2.2539114e-05 5.9657164e-05 -2.0306328e-05 2.8266507e-05 -10.779326 0 Loop time of 3.52882 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 = -10.7792443457 -10.7793257368 -10.7793257368 Force two-norm initial, final = 0.0344561 1.85246e-07 Force max component initial, final = 0.0335542 1.57353e-07 Final line search alpha, max atom move = 1 1.57353e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0576 | 3.0576 | 3.0576 | 0.0 | 86.65 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.64 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 2.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.03 Other | | 0.3446 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 1493572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493572 -10.777887 -10.777887 2.4599033 -0.50437473 0.15205375 7.732031 -10.777887 0 1493600 -10.777917 -10.777917 0.085470895 0.049100809 0.086348289 0.12096359 -10.777917 0 1493700 -10.777919 -10.777919 0.022757832 0.0022979457 0.040475358 0.025500191 -10.777919 0 1493800 -10.777919 -10.777919 -0.006929405 -0.016719696 -0.019904924 0.015836405 -10.777919 0 1493900 -10.777919 -10.777919 -0.004752434 0.0069093104 -0.011943674 -0.0092229384 -10.777919 0 1494000 -10.777919 -10.777919 -0.0008867553 -0.0085955687 -0.0065918579 0.012527161 -10.777919 0 1494100 -10.777919 -10.777919 2.2380329e-06 -1.5993535e-05 4.237285e-05 -1.9665216e-05 -10.777919 0 1494104 -10.777919 -10.777919 -0.00014198666 -0.00013692618 0.00013194627 -0.00042098008 -10.777919 0 Loop time of 3.20514 on 1 procs for 532 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 = -10.7778874598 -10.7779192852 -10.7779192852 Force two-norm initial, final = 0.0208928 1.22317e-06 Force max component initial, final = 0.0203939 1.11039e-06 Final line search alpha, max atom move = 1 1.11039e-06 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7891 | 2.7891 | 2.7891 | 0.0 | 87.02 Neigh | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.10 Comm | 0.15807 | 0.15807 | 0.15807 | 0.0 | 4.93 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.03 Other | | 0.2534 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 1494104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494104 -10.777369 -10.777369 1.0033299 -0.023565096 0.16385331 2.8697015 -10.777369 0 1494200 -10.777374 -10.777374 0.036274296 0.035349683 0.090785262 -0.017312056 -10.777374 0 1494300 -10.777374 -10.777374 0.0097949813 0.0059340991 0.0060563979 0.017394447 -10.777374 0 1494400 -10.777375 -10.777375 0.011077875 0.00044000649 0.01134567 0.021447949 -10.777375 0 1494500 -10.777375 -10.777375 -0.00013096989 0.00016871945 -0.00018984597 -0.00037178315 -10.777375 0 1494539 -10.777375 -10.777375 -3.8318718e-05 6.5356586e-05 0.0006362475 -0.00081656024 -10.777375 0 Loop time of 2.61248 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7773689357 -10.7773745159 -10.7773745159 Force two-norm initial, final = 0.00779807 2.83593e-06 Force max component initial, final = 0.00757007 2.15405e-06 Final line search alpha, max atom move = 1 2.15405e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1153 | 2.1153 | 2.1153 | 0.0 | 80.97 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.82 Comm | 0.15832 | 0.15832 | 0.15832 | 0.0 | 6.06 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.03 Other | | 0.3163 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494539 -10.777688 -10.777688 -0.77483086 -0.34831027 0.057094699 -2.033277 -10.777688 0 1494600 -10.777691 -10.777691 -0.029612281 -0.029541966 -0.034083351 -0.025211526 -10.777691 0 1494700 -10.777691 -10.777691 0.0077706916 0.010149005 0.0091317762 0.0040312939 -10.777691 0 1494800 -10.777691 -10.777691 -0.00064185169 -0.00080340956 -0.00013879248 -0.00098335302 -10.777691 0 1494856 -10.777691 -10.777691 0.00013339411 -1.1625864e-05 0.00059683105 -0.00018502286 -10.777691 0 Loop time of 1.88987 on 1 procs for 317 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 = -10.7776880818 -10.7776908792 -10.7776908792 Force two-norm initial, final = 0.00557807 1.91688e-06 Force max component initial, final = 0.00536392 1.57442e-06 Final line search alpha, max atom move = 1 1.57442e-06 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088735 | 0.088735 | 0.088735 | 0.0 | 4.70 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.020993 | 0.020993 | 0.020993 | 0.0 | 1.11 Other | | 0.2094 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494856 -10.77884 -10.77884 -2.2353862 -0.11293043 0.014493734 -6.6077219 -10.77884 0 1494900 -10.778862 -10.778862 0.27585567 0.27875262 0.26997391 0.27884048 -10.778862 0 1495000 -10.778863 -10.778863 -0.048084992 -0.065805551 -0.0046914237 -0.073758002 -10.778863 0 1495100 -10.778863 -10.778863 9.5058974e-05 0.00010001808 0.00020903514 -2.3876301e-05 -10.778863 0 1495200 -10.778863 -10.778863 -1.3123128e-06 -1.2694735e-05 1.4089402e-05 -5.3316047e-06 -10.778863 0 1495213 -10.778863 -10.778863 7.6140205e-07 -1.7153607e-05 -1.8020639e-05 3.7458452e-05 -10.778863 0 Loop time of 2.11662 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7788397439 -10.7788627248 -10.7788627248 Force two-norm initial, final = 0.0177864 1.44229e-07 Force max component initial, final = 0.017431 9.88127e-08 Final line search alpha, max atom move = 0.5 4.94064e-08 Iterations, force evaluations = 357 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8679 | 1.8679 | 1.8679 | 0.0 | 88.25 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Comm | 0.069801 | 0.069801 | 0.069801 | 0.0 | 3.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.03 Other | | 0.1771 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495213 -10.780833 -10.780833 -3.3449447 0.79296596 0.046773653 -10.874574 -10.780833 0 1495300 -10.780895 -10.780895 0.0048378247 -0.19675133 0.3280443 -0.1167795 -10.780895 0 1495400 -10.780896 -10.780896 -0.092193982 -0.24706751 0.031634474 -0.061148915 -10.780896 0 1495500 -10.780896 -10.780896 0.13277376 0.053769779 0.23138796 0.11316356 -10.780896 0 1495600 -10.780896 -10.780896 0.0005983858 0.00040248405 0.0039903144 -0.002597641 -10.780896 0 1495700 -10.780896 -10.780896 -0.00051050309 -0.0007868036 -0.00047375726 -0.00027094841 -10.780896 0 1495800 -10.780896 -10.780896 -0.00040690885 -0.00099253354 0.00091175976 -0.0011399528 -10.780896 0 1495900 -10.780896 -10.780896 4.5914321e-05 8.2953399e-05 8.6602974e-05 -3.1813409e-05 -10.780896 0 1495919 -10.780896 -10.780896 -1.629695e-07 -5.0272353e-07 2.7966876e-07 -2.6585373e-07 -10.780896 0 Loop time of 4.21671 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7808334703 -10.7808964407 -10.7808964407 Force two-norm initial, final = 0.0293487 4.77131e-08 Force max component initial, final = 0.0286835 1.03131e-08 Final line search alpha, max atom move = 0.5 5.15653e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6 | 3.6 | 3.6 | 0.0 | 85.37 Neigh | 0.02467 | 0.02467 | 0.02467 | 0.0 | 0.59 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 3.31 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.03 Other | | 0.451 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 1495919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495919 -10.783697 -10.783697 -4.4576083 1.6797149 0.0058902166 -15.05843 -10.783697 0 1496000 -10.783819 -10.783819 -0.88650671 -0.97682727 -0.6410532 -1.0416397 -10.783819 0 1496100 -10.78382 -10.78382 7.1911002e-05 -0.011475472 -0.0056662806 0.017357485 -10.78382 0 1496200 -10.78382 -10.78382 0.0076901427 0.018512529 0.0023102711 0.0022476278 -10.78382 0 1496300 -10.78382 -10.78382 -0.0033493849 0.0036381358 -0.0055280785 -0.0081582119 -10.78382 0 1496400 -10.78382 -10.78382 -1.9061331e-05 -3.5472836e-06 -5.1150872e-05 -2.4858381e-06 -10.78382 0 1496500 -10.78382 -10.78382 -9.1608171e-08 -2.0210538e-07 1.717494e-07 -2.4446853e-07 -10.78382 0 1496600 -10.78382 -10.78382 -1.1518624e-09 -3.0772757e-09 9.6410671e-10 -1.3424181e-09 -10.78382 0 1496637 -10.78382 -10.78382 2.1095251e-10 2.6455168e-10 2.7877483e-10 8.9531039e-11 -10.78382 0 Loop time of 4.35218 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.783697252 -10.7838203977 -10.7838203977 Force two-norm initial, final = 0.0407859 1.52292e-12 Force max component initial, final = 0.0397119 7.35022e-13 Final line search alpha, max atom move = 1 7.35022e-13 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5945 | 3.5945 | 3.5945 | 0.0 | 82.59 Neigh | 0.089098 | 0.089098 | 0.089098 | 0.0 | 2.05 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 3.70 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.03 Other | | 0.506 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496637 -10.787471 -10.787471 -5.5466661 2.5535238 -0.011546183 -19.181976 -10.787471 0 1496700 -10.78766 -10.78766 -0.56889706 -1.876523 0.23802628 -0.068194508 -10.78766 0 1496800 -10.787669 -10.787669 -0.034796586 -0.77492621 0.20746664 0.46306981 -10.787669 0 1496900 -10.787672 -10.787672 -0.077905131 0.18481942 -0.2324736 -0.18606121 -10.787672 0 1497000 -10.787674 -10.787674 -0.099945017 -0.014008715 -0.23373212 -0.052094215 -10.787674 0 1497100 -10.787675 -10.787675 -0.047980689 -0.10327529 0.019642187 -0.06030897 -10.787675 0 1497200 -10.787675 -10.787675 -0.010598343 0.0031113062 -0.020476951 -0.014429386 -10.787675 0 1497300 -10.787675 -10.787675 -0.0011571421 -0.001518381 -0.00069933557 -0.0012537098 -10.787675 0 1497400 -10.787675 -10.787675 0.0007294537 0.00063496301 0.00044424198 0.0011091561 -10.787675 0 1497443 -10.787675 -10.787675 -0.00020307763 -0.00037914574 -0.0004764387 0.00024635154 -10.787675 0 Loop time of 4.82705 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7874711357 -10.7876747045 -10.7876747045 Force two-norm initial, final = 0.0520872 1.77212e-06 Force max component initial, final = 0.0505741 1.25582e-06 Final line search alpha, max atom move = 1 1.25582e-06 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1114 | 4.1114 | 4.1114 | 0.0 | 85.17 Neigh | 0.067683 | 0.067683 | 0.067683 | 0.0 | 1.40 Comm | 0.049185 | 0.049185 | 0.049185 | 0.0 | 1.02 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.03 Other | | 0.5968 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497443 -10.792187 -10.792187 -6.7956908 3.1194594 -0.05471937 -23.451812 -10.792187 0 1497500 -10.792483 -10.792483 -0.32167649 -0.82648098 0.15826468 -0.29681319 -10.792483 0 1497600 -10.792495 -10.792495 0.0090984105 -0.024920416 -0.029692192 0.08190784 -10.792495 0 1497700 -10.792495 -10.792495 0.015121224 0.0027124607 0.052303443 -0.0096522313 -10.792495 0 1497800 -10.792495 -10.792495 -0.048050949 -0.0026747173 -0.030151277 -0.11132685 -10.792495 0 1497900 -10.792495 -10.792495 0.010644695 0.012137146 0.014266866 0.0055300718 -10.792495 0 1498000 -10.792495 -10.792495 0.0021452249 -0.0029652024 -0.00053668969 0.0099375668 -10.792495 0 1498100 -10.792495 -10.792495 -0.0041740828 -0.0035281808 -0.001698939 -0.0072951286 -10.792495 0 1498200 -10.792495 -10.792495 5.3322372e-05 -0.00020610103 0.00018362619 0.00018244196 -10.792495 0 1498300 -10.792495 -10.792495 -0.00020991687 4.4400755e-05 -0.00020806832 -0.00046608304 -10.792495 0 1498400 -10.792495 -10.792495 -7.5721747e-05 -0.00030412393 2.5630821e-06 7.4395604e-05 -10.792495 0 1498500 -10.792495 -10.792495 -3.8288853e-08 4.0439547e-06 3.9928406e-06 -8.1516618e-06 -10.792495 0 Loop time of 6.36642 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7921871635 -10.79249543 -10.79249543 Force two-norm initial, final = 0.0636639 3.86645e-08 Force max component initial, final = 0.0618127 2.14858e-08 Final line search alpha, max atom move = 0.5 1.07429e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5415 | 5.5415 | 5.5415 | 0.0 | 87.04 Neigh | 0.091074 | 0.091074 | 0.091074 | 0.0 | 1.43 Comm | 0.21757 | 0.21757 | 0.21757 | 0.0 | 3.42 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.03 Other | | 0.5138 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1498500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498500 -10.797881 -10.797881 -8.331831 3.0341378 -0.076140634 -27.95349 -10.797881 0 1498600 -10.79831 -10.79831 0.49729516 0.81683696 0.51284766 0.16220085 -10.79831 0 1498700 -10.798316 -10.798316 0.45453489 0.16947388 0.70939861 0.48473217 -10.798316 0 1498800 -10.798319 -10.798319 -0.37952471 -0.40538258 -0.22748236 -0.50570921 -10.798319 0 1498900 -10.79832 -10.79832 0.015614738 0.036093744 0.0077858268 0.002964645 -10.79832 0 1499000 -10.79832 -10.79832 -0.0090711716 0.0043017378 -0.041855316 0.010340064 -10.79832 0 1499100 -10.79832 -10.79832 0.016098486 0.014453159 0.017421379 0.016420919 -10.79832 0 1499200 -10.79832 -10.79832 -0.0014494765 -0.0023224735 0.0064551043 -0.0084810604 -10.79832 0 1499300 -10.79832 -10.79832 1.4670968e-05 -5.827108e-05 2.7922174e-06 9.9491768e-05 -10.79832 0 1499362 -10.79832 -10.79832 -0.00012421255 -0.0001612775 -8.3029806e-05 -0.00012833034 -10.79832 0 Loop time of 5.19038 on 1 procs for 862 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 = -10.7978805746 -10.7983198254 -10.7983198254 Force two-norm initial, final = 0.0756299 5.86968e-07 Force max component initial, final = 0.0736502 4.24701e-07 Final line search alpha, max atom move = 1 4.24701e-07 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2478 | 4.2478 | 4.2478 | 0.0 | 81.84 Neigh | 0.062505 | 0.062505 | 0.062505 | 0.0 | 1.20 Comm | 0.26757 | 0.26757 | 0.26757 | 0.0 | 5.16 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.03 Other | | 0.6105 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1499362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499362 -10.804568 -10.804568 -9.773815 2.610307 0.040472549 -31.972225 -10.804568 0 1499400 -10.805073 -10.805073 1.6280364 0.34843243 -0.20635809 4.7420349 -10.805073 0 1499500 -10.805141 -10.805141 0.90694589 -0.032863395 0.92842368 1.8252774 -10.805141 0 1499600 -10.805145 -10.805145 -0.010047452 0.042976002 -0.0062012542 -0.066917103 -10.805145 0 1499700 -10.805146 -10.805146 0.017989528 0.012001642 0.061096322 -0.019129382 -10.805146 0 1499800 -10.805146 -10.805146 0.001429032 0.0015202817 -0.00098720776 0.0037540219 -10.805146 0 1499900 -10.805146 -10.805146 -0.0014733182 -0.0013069577 0.0022650284 -0.0053780254 -10.805146 0 1500000 -10.805146 -10.805146 3.0508703e-05 -2.1714052e-05 -6.9638748e-05 0.00018287891 -10.805146 0 1500068 -10.805146 -10.805146 -6.3514452e-09 6.6416996e-08 -1.2564882e-07 4.0177486e-08 -10.805146 0 Loop time of 4.40382 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8045680026 -10.8051457603 -10.8051457603 Force two-norm initial, final = 0.086269 1.90427e-08 Force max component initial, final = 0.0842005 3.79767e-09 Final line search alpha, max atom move = 0.5 1.89884e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7338 | 3.7338 | 3.7338 | 0.0 | 84.79 Neigh | 0.1887 | 0.1887 | 0.1887 | 0.0 | 4.28 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 2.40 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.03 Other | | 0.3741 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 64 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 : 1500068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500068 -10.812171 -10.812171 -10.746919 2.345268 0.32751925 -34.913543 -10.812171 0 1500100 -10.812803 -10.812803 2.5297253 7.5804685 -1.8616193 1.8703267 -10.812803 0 1500200 -10.812864 -10.812864 -1.2262081 -0.067844286 -2.8670708 -0.7437091 -10.812864 0 1500300 -10.812869 -10.812869 -0.027419425 -0.020848153 0.23755264 -0.29896276 -10.812869 0 1500400 -10.812869 -10.812869 0.012193131 -0.13467506 -0.0040905498 0.17534501 -10.812869 0 1500500 -10.81287 -10.81287 -0.15260659 -0.074325891 -0.14173555 -0.24175834 -10.81287 0 1500600 -10.81287 -10.81287 0.0028447092 0.0047241462 0.0026901419 0.0011198397 -10.81287 0 1500700 -10.81287 -10.81287 -9.6146417e-05 -4.5694395e-05 -7.3502199e-05 -0.00016924266 -10.81287 0 1500800 -10.81287 -10.81287 0.00010516043 2.953473e-05 0.00049213337 -0.0002061868 -10.81287 0 1500900 -10.81287 -10.81287 -4.8455502e-07 -8.070486e-07 -2.030464e-06 1.3838475e-06 -10.81287 0 1500934 -10.81287 -10.81287 -7.1425544e-07 -2.227935e-07 -1.0725941e-08 -1.9092469e-06 -10.81287 0 Loop time of 5.30631 on 1 procs for 866 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 = -10.8121710217 -10.8128695511 -10.8128695511 Force two-norm initial, final = 0.0941225 5.09452e-09 Force max component initial, final = 0.0918996 5.02574e-09 Final line search alpha, max atom move = 1 5.02574e-09 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4088 | 4.4088 | 4.4088 | 0.0 | 83.09 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 1.88 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 2.39 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.03 Other | | 0.6689 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 43 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 : 1500934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500934 -10.820486 -10.820486 -11.451226 1.6829967 0.69152305 -36.728196 -10.820486 0 1501000 -10.821223 -10.821223 0.057607622 0.52028799 0.35279768 -0.70026281 -10.821223 0 1501100 -10.82127 -10.82127 -0.065732027 0.14734154 0.21818207 -0.5627197 -10.82127 0 1501200 -10.821271 -10.821271 -0.018930319 -0.067843704 -0.085348975 0.096401724 -10.821271 0 1501300 -10.821271 -10.821271 -0.0037402927 0.040152509 -0.1436665 0.092293115 -10.821271 0 1501400 -10.821271 -10.821271 0.0015324784 0.0093620733 0.0001267452 -0.0048913831 -10.821271 0 1501500 -10.821271 -10.821271 3.615373e-05 3.6770758e-05 1.4935375e-05 5.6755056e-05 -10.821271 0 1501600 -10.821271 -10.821271 -4.6426214e-06 -5.970982e-05 3.3099746e-06 4.2471981e-05 -10.821271 0 1501640 -10.821271 -10.821271 -4.8416309e-10 -6.9218591e-09 1.9936413e-08 -1.4467044e-08 -10.821271 0 Loop time of 4.3069 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8204861021 -10.8212709145 -10.8212709145 Force two-norm initial, final = 0.0989311 2.84742e-09 Force max component initial, final = 0.0966236 7.57964e-10 Final line search alpha, max atom move = 0.5 3.78982e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.381 | 3.381 | 3.381 | 0.0 | 78.50 Neigh | 0.10048 | 0.10048 | 0.10048 | 0.0 | 2.33 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 1.95 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.7399 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501640 -10.829163 -10.829163 -11.684557 0.55770262 1.3049799 -36.916355 -10.829163 0 1501700 -10.829943 -10.829943 -0.048819272 -0.068229947 0.92266248 -1.0008904 -10.829943 0 1501800 -10.829964 -10.829964 0.29570001 0.51849189 0.28958024 0.079027905 -10.829964 0 1501900 -10.829965 -10.829965 -0.061995438 0.011024682 -0.17925017 -0.017760821 -10.829965 0 1502000 -10.829965 -10.829965 -0.00090823424 -0.0029425311 -0.010738759 0.010956587 -10.829965 0 1502100 -10.829965 -10.829965 0.00059530122 0.0035399175 0.0039273026 -0.0056813164 -10.829965 0 1502200 -10.829965 -10.829965 -0.00049164203 -0.001360733 -0.0032602902 0.0031460971 -10.829965 0 1502300 -10.829965 -10.829965 8.470607e-05 0.00012138452 0.0001247089 8.0247907e-06 -10.829965 0 1502356 -10.829965 -10.829965 1.532618e-05 2.4847925e-05 5.1832295e-06 1.5947384e-05 -10.829965 0 Loop time of 4.37247 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8291628134 -10.8299646757 -10.8299646757 Force two-norm initial, final = 0.0994078 1.30417e-07 Force max component initial, final = 0.0970647 6.52888e-08 Final line search alpha, max atom move = 0.5 3.26444e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7552 | 3.7552 | 3.7552 | 0.0 | 85.88 Neigh | 0.095043 | 0.095043 | 0.095043 | 0.0 | 2.17 Comm | 0.088109 | 0.088109 | 0.088109 | 0.0 | 2.02 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.47 Modify | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.50 Other | | 0.3918 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1502356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502356 -10.837624 -10.837624 -10.992909 -0.86891494 2.4476956 -34.557509 -10.837624 0 1502400 -10.838293 -10.838293 0.25228065 1.524075 0.51520523 -1.2824382 -10.838293 0 1502500 -10.838322 -10.838322 -0.14159984 -0.35207732 0.86185358 -0.93457578 -10.838322 0 1502600 -10.838331 -10.838331 -0.54221071 -0.83321541 -0.44958602 -0.34383069 -10.838331 0 1502700 -10.838332 -10.838332 0.21037007 -0.030174036 0.1630009 0.49828335 -10.838332 0 1502800 -10.838334 -10.838334 0.013281633 0.0083085075 -0.004109189 0.035645579 -10.838334 0 1502900 -10.838334 -10.838334 0.022222036 0.074742809 -0.023491375 0.015414674 -10.838334 0 1503000 -10.838334 -10.838334 0.01051044 0.0063604857 0.03714172 -0.011970885 -10.838334 0 1503100 -10.838334 -10.838334 0.005828339 -0.0017666388 0.0029138681 0.016337788 -10.838334 0 1503200 -10.838334 -10.838334 0.0011149018 0.0012662058 0.0025587857 -0.0004802861 -10.838334 0 1503300 -10.838334 -10.838334 -7.4592586e-05 0.00010411384 -4.3169665e-05 -0.00028472193 -10.838334 0 1503400 -10.838334 -10.838334 -1.6260299e-06 -2.6173421e-06 -2.6324698e-06 3.7172229e-07 -10.838334 0 1503406 -10.838334 -10.838334 9.5720357e-07 -8.8662663e-07 -9.1671497e-07 4.6749523e-06 -10.838334 0 Loop time of 6.42326 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8376239506 -10.8383337792 -10.8383337792 Force two-norm initial, final = 0.0932721 1.29423e-08 Force max component initial, final = 0.0908136 1.22867e-08 Final line search alpha, max atom move = 1 1.22867e-08 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4113 | 5.4113 | 5.4113 | 0.0 | 84.25 Neigh | 0.21289 | 0.21289 | 0.21289 | 0.0 | 3.31 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 2.71 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.018425 | 0.018425 | 0.018425 | 0.0 | 0.29 Other | | 0.6064 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1503406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503406 -10.84505 -10.84505 -9.2893199 -2.7108092 4.0059953 -29.163146 -10.84505 0 1503500 -10.845537 -10.845537 -0.60548561 -0.9031891 -2.0041064 1.0908387 -10.845537 0 1503600 -10.845553 -10.845553 -0.068479085 0.68877792 -0.49842154 -0.39579363 -10.845553 0 1503700 -10.845557 -10.845557 0.35222166 0.15459743 0.23780518 0.66426237 -10.845557 0 1503800 -10.84556 -10.84556 0.037775832 0.012657581 0.029303835 0.071366079 -10.84556 0 1503900 -10.84556 -10.84556 0.022451048 0.025924375 0.074941853 -0.033513083 -10.84556 0 1504000 -10.84556 -10.84556 0.0004982801 0.0010958108 0.00045486667 -5.5837133e-05 -10.84556 0 1504100 -10.84556 -10.84556 0.00032267 2.4797378e-05 -0.00099263774 0.0019358504 -10.84556 0 1504200 -10.84556 -10.84556 0.00013496014 9.4217327e-05 0.00020717701 0.00010348609 -10.84556 0 1504245 -10.84556 -10.84556 5.7359855e-08 2.7080168e-08 2.5683952e-07 -1.1184013e-07 -10.84556 0 Loop time of 5.12557 on 1 procs for 839 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.845049959 -10.8455604616 -10.8455604616 Force two-norm initial, final = 0.0795683 2.7593e-09 Force max component initial, final = 0.076601 7.65911e-10 Final line search alpha, max atom move = 0.5 3.82956e-10 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3538 | 4.3538 | 4.3538 | 0.0 | 84.94 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 3.02 Comm | 0.14562 | 0.14562 | 0.14562 | 0.0 | 2.84 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.03 Other | | 0.4696 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1504245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504245 -10.850543 -10.850543 -6.6061813 -4.8081342 5.811844 -20.822254 -10.850543 0 1504300 -10.850801 -10.850801 1.9104101 3.1180678 0.72115896 1.8920036 -10.850801 0 1504400 -10.850808 -10.850808 0.059517868 -9.0481518e-05 0.15132938 0.027314704 -10.850808 0 1504500 -10.850808 -10.850808 -0.0010055158 -0.00066682693 -0.0018016583 -0.00054806207 -10.850808 0 1504600 -10.850808 -10.850808 -0.00016371607 -0.00027912639 0.00050439183 -0.00071641366 -10.850808 0 1504700 -10.850808 -10.850808 -4.1268714e-06 -7.6149747e-06 -2.5379449e-06 -2.2276945e-06 -10.850808 0 1504797 -10.850808 -10.850808 2.2095507e-07 -2.4114687e-07 9.1417832e-07 -1.0166254e-08 -10.850808 0 Loop time of 3.38905 on 1 procs for 552 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.850543438 -10.8508077953 -10.8508077953 Force two-norm initial, final = 0.0595257 2.51456e-09 Force max component initial, final = 0.0546717 2.39938e-09 Final line search alpha, max atom move = 1 2.39938e-09 Iterations, force evaluations = 552 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7072 | 2.7072 | 2.7072 | 0.0 | 79.88 Neigh | 0.085273 | 0.085273 | 0.085273 | 0.0 | 2.52 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.493 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504797 -10.853433 -10.853433 -3.2756877 -6.8545986 7.5597534 -10.532218 -10.853433 0 1504800 -10.853441 -10.853441 0.41120366 5.8504938 -3.1851868 -1.431696 -10.853441 0 1504900 -10.853507 -10.853507 -0.030778129 -0.025011906 -0.049986718 -0.017335764 -10.853507 0 1505000 -10.853507 -10.853507 -0.0037662469 -0.01317268 0.004382713 -0.0025087742 -10.853507 0 1505100 -10.853507 -10.853507 0.0026520134 0.00084834976 0.00533587 0.0017718205 -10.853507 0 1505152 -10.853507 -10.853507 -7.7176117e-07 -3.032521e-06 -4.2345923e-07 1.1406967e-06 -10.853507 0 Loop time of 2.13994 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8534330293 -10.8535069283 -10.8535069283 Force two-norm initial, final = 0.0390827 2.81992e-07 Force max component initial, final = 0.0276467 7.66519e-08 Final line search alpha, max atom move = 0.5 3.83259e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 83.75 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.05 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 1.55 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.2912 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1505152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505152 -10.853578 -10.853578 0.12471027 -8.4871618 8.8691166 -0.0078240029 -10.853578 0 1505200 -10.853587 -10.853587 0.094550878 0.27604175 -0.1537062 0.16131708 -10.853587 0 1505300 -10.853587 -10.853587 -0.030158646 -0.057090661 -0.079495357 0.046110082 -10.853587 0 1505400 -10.853588 -10.853588 -0.016553939 -0.033631572 -0.01088662 -0.0051436242 -10.853588 0 1505500 -10.853588 -10.853588 -0.012583186 -0.017872577 0.00058124124 -0.020458222 -10.853588 0 1505600 -10.853588 -10.853588 -4.5163574e-05 -0.0001295519 -9.3413198e-05 8.7474371e-05 -10.853588 0 1505700 -10.853588 -10.853588 -5.3529422e-06 -4.304776e-06 -5.5049586e-07 -1.1203555e-05 -10.853588 0 1505702 -10.853588 -10.853588 3.5713597e-06 3.92652e-06 5.0904282e-06 1.6971311e-06 -10.853588 0 Loop time of 3.27662 on 1 procs for 550 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 = -10.8535782765 -10.8535875834 -10.8535875834 Force two-norm initial, final = 0.0322666 1.83861e-08 Force max component initial, final = 0.0232783 1.33577e-08 Final line search alpha, max atom move = 1 1.33577e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0169 | 3.0169 | 3.0169 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039705 | 0.039705 | 0.039705 | 0.0 | 1.21 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.03 Other | | 0.2188 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505702 -10.851428 -10.851428 3.0241306 -9.3932798 9.4427299 9.0229417 -10.851428 0 1505800 -10.851481 -10.851481 -0.030286507 0.083436388 -0.17941653 0.0051206255 -10.851481 0 1505900 -10.851481 -10.851481 -0.010194002 -0.040667899 0.0073459052 0.002739988 -10.851481 0 1506000 -10.851481 -10.851481 -0.017827776 -0.0076103167 0.0031097692 -0.048982779 -10.851481 0 1506100 -10.851481 -10.851481 -0.00035174747 -0.00028531038 -0.00022336297 -0.00054656906 -10.851481 0 1506132 -10.851481 -10.851481 7.2085611e-05 0.00015505315 3.1987056e-05 2.9216623e-05 -10.851481 0 Loop time of 2.55443 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 = -10.8514281297 -10.8514812742 -10.8514812742 Force two-norm initial, final = 0.0426085 4.54732e-07 Force max component initial, final = 0.024784 4.07106e-07 Final line search alpha, max atom move = 1 4.07106e-07 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.92 | 1.92 | 1.92 | 0.0 | 75.16 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.04 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | 4.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.03 Other | | 0.5153 | | | 20.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506132 -10.854752 -10.854752 -4.2969517 -0.62788318 1.0931428 -13.356115 -10.854752 0 1506200 -10.854852 -10.854852 0.11465629 0.41374642 -0.66454475 0.59476718 -10.854852 0 1506300 -10.854855 -10.854855 -0.0063315427 -0.031312678 -0.073695082 0.086013131 -10.854855 0 1506400 -10.854855 -10.854855 0.011444432 0.0018871632 -0.0046289938 0.037075126 -10.854855 0 1506500 -10.854855 -10.854855 -0.0055752527 -0.0025858787 -0.0099315959 -0.0042082835 -10.854855 0 1506600 -10.854855 -10.854855 -0.00069582354 -0.0010606357 -1.4236871e-05 -0.0010125981 -10.854855 0 1506700 -10.854855 -10.854855 -9.4035943e-07 -1.789213e-06 2.8587545e-08 -1.0604528e-06 -10.854855 0 1506800 -10.854855 -10.854855 -2.7677387e-08 -1.3288664e-08 -9.7093943e-08 2.7350447e-08 -10.854855 0 1506844 -10.854855 -10.854855 -2.5003207e-10 -5.4073391e-10 -3.1360906e-10 1.0424677e-10 -10.854855 0 Loop time of 4.26588 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8547515387 -10.8548552113 -10.8548552113 Force two-norm initial, final = 0.0361396 1.57387e-11 Force max component initial, final = 0.0350589 3.56181e-12 Final line search alpha, max atom move = 0.5 1.7809e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3936 | 3.3936 | 3.3936 | 0.0 | 79.55 Neigh | 0.0053897 | 0.0053897 | 0.0053897 | 0.0 | 0.13 Comm | 0.26224 | 0.26224 | 0.26224 | 0.0 | 6.15 Output | 0.016508 | 0.016508 | 0.016508 | 0.0 | 0.39 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.03 Other | | 0.5867 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1506844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506844 -10.851668 -10.851668 4.2122123 -10.318902 9.9862629 12.969276 -10.851668 0 1506900 -10.851764 -10.851764 0.11361409 0.11682268 0.0081666171 0.21585297 -10.851764 0 1507000 -10.851767 -10.851767 -0.0049046948 -0.0029013719 -0.073503064 0.061690352 -10.851767 0 1507100 -10.851767 -10.851767 0.043206567 0.05902516 0.059179025 0.011415516 -10.851767 0 1507200 -10.851767 -10.851767 0.00081889617 0.028612457 -0.027372819 0.0012170508 -10.851767 0 1507300 -10.851767 -10.851767 0.013602008 0.0013080421 0.026093645 0.013404335 -10.851767 0 1507400 -10.851767 -10.851767 0.00029729362 -3.1336282e-05 0.00063126177 0.00029195539 -10.851767 0 1507500 -10.851767 -10.851767 1.7298385e-05 -7.4483641e-06 4.2412425e-05 1.6931095e-05 -10.851767 0 1507520 -10.851767 -10.851767 2.4444443e-05 9.9329302e-06 3.9430869e-05 2.396953e-05 -10.851767 0 Loop time of 4.04912 on 1 procs for 676 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 = -10.8516681964 -10.8517666876 -10.8517666876 Force two-norm initial, final = 0.0514114 1.58627e-07 Force max component initial, final = 0.0340383 1.03481e-07 Final line search alpha, max atom move = 1 1.03481e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5256 | 3.5256 | 3.5256 | 0.0 | 87.07 Neigh | 0.045153 | 0.045153 | 0.045153 | 0.0 | 1.12 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 2.62 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.54 Other | | 0.3504 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1507520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507520 -10.84768 -10.84768 5.2747311 -10.066709 9.2052787 16.685623 -10.84768 0 1507600 -10.847832 -10.847832 -0.11423579 -1.3361867 1.179491 -0.18601161 -10.847832 0 1507700 -10.847833 -10.847833 0.072237956 -0.0088845537 0.090853429 0.13474499 -10.847833 0 1507800 -10.847833 -10.847833 -0.0074928762 -0.013167199 -0.018468707 0.0091572778 -10.847833 0 1507900 -10.847833 -10.847833 -9.3444546e-05 7.3573543e-05 -0.00026381909 -9.0088088e-05 -10.847833 0 1507915 -10.847833 -10.847833 8.8143782e-05 -0.00036813121 0.00079911317 -0.00016655062 -10.847833 0 Loop time of 2.40231 on 1 procs for 395 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 = -10.8476804067 -10.8478333393 -10.8478333393 Force two-norm initial, final = 0.0574763 2.35718e-06 Force max component initial, final = 0.0437981 2.09764e-06 Final line search alpha, max atom move = 1 2.09764e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9999 | 1.9999 | 1.9999 | 0.0 | 83.25 Neigh | 0.066627 | 0.066627 | 0.066627 | 0.0 | 2.77 Comm | 0.071747 | 0.071747 | 0.071747 | 0.0 | 2.99 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.03 Other | | 0.2632 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1507915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507915 -10.843614 -10.843614 5.3967363 -9.2193324 7.9398072 17.469734 -10.843614 0 1508000 -10.843777 -10.843777 -0.12180727 -0.22774414 -0.072677402 -0.065000275 -10.843777 0 1508100 -10.843778 -10.843778 0.054311209 0.086006565 0.014333161 0.062593901 -10.843778 0 1508200 -10.843778 -10.843778 -0.019197377 0.030210756 -0.068988581 -0.018814306 -10.843778 0 1508300 -10.843778 -10.843778 -0.0034063206 0.0085885742 -0.030472358 0.011664822 -10.843778 0 1508400 -10.843778 -10.843778 -0.0039367416 0.0037165561 -0.0077037917 -0.0078229891 -10.843778 0 1508500 -10.843778 -10.843778 -0.0023471755 0.0056833447 -0.0012250469 -0.011499824 -10.843778 0 1508547 -10.843778 -10.843778 3.6822645e-05 -0.00018043143 0.00015152716 0.0001393722 -10.843778 0 Loop time of 3.81438 on 1 procs for 632 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 = -10.8436139067 -10.8437778669 -10.8437778669 Force two-norm initial, final = 0.0568791 9.61288e-07 Force max component initial, final = 0.0458646 4.73885e-07 Final line search alpha, max atom move = 1 4.73885e-07 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0974 | 3.0974 | 3.0974 | 0.0 | 81.20 Neigh | 0.024753 | 0.024753 | 0.024753 | 0.0 | 0.65 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 3.81 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.03 Other | | 0.5455 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508547 -10.839997 -10.839997 5.0101481 -7.5108736 6.4566001 16.084718 -10.839997 0 1508600 -10.840131 -10.840131 -1.2824993 -1.5257441 -1.3654853 -0.95626855 -10.840131 0 1508700 -10.840135 -10.840135 -0.059604275 -0.015979537 -0.11346622 -0.049367068 -10.840135 0 1508800 -10.840135 -10.840135 0.050488169 0.053787265 0.065965295 0.031711949 -10.840135 0 1508900 -10.840135 -10.840135 0.0010509636 0.038928444 0.026134223 -0.061909777 -10.840135 0 1509000 -10.840135 -10.840135 -0.012517682 -0.0018324347 -0.015288146 -0.020432465 -10.840135 0 1509100 -10.840135 -10.840135 -0.0055247742 -0.010982003 -0.0043636645 -0.0012286549 -10.840135 0 1509200 -10.840135 -10.840135 0.0011565551 0.00039211542 -0.00026839799 0.0033459479 -10.840135 0 1509300 -10.840135 -10.840135 -0.0012643278 -0.0046465171 0.0012224075 -0.00036887387 -10.840135 0 1509400 -10.840135 -10.840135 -0.00015445442 -8.5102128e-05 -0.00024053248 -0.00013772866 -10.840135 0 1509453 -10.840135 -10.840135 -4.2992506e-05 -9.2451671e-05 -1.0659819e-05 -2.5866028e-05 -10.840135 0 Loop time of 5.44463 on 1 procs for 906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8399965538 -10.8401345968 -10.8401345968 Force two-norm initial, final = 0.0505348 2.71164e-07 Force max component initial, final = 0.0422366 2.42847e-07 Final line search alpha, max atom move = 1 2.42847e-07 Iterations, force evaluations = 906 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7021 | 4.7021 | 4.7021 | 0.0 | 86.36 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.36 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 2.69 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.03 Other | | 0.5746 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509453 -10.837144 -10.837144 4.2422634 -5.3227722 4.8805095 13.169053 -10.837144 0 1509500 -10.837235 -10.837235 -0.28820294 -0.48342708 -0.23140465 -0.14977708 -10.837235 0 1509600 -10.837236 -10.837236 0.15066854 -0.052595 0.18501878 0.31958184 -10.837236 0 1509700 -10.837237 -10.837237 -0.011067301 0.041765251 -0.035102349 -0.039864804 -10.837237 0 1509800 -10.837237 -10.837237 0.029126867 0.031371082 -0.002867862 0.058877382 -10.837237 0 1509900 -10.837238 -10.837238 -0.028237623 -0.052271742 0.0090446341 -0.041485762 -10.837238 0 1510000 -10.837238 -10.837238 0.0038519326 0.010837473 -0.0067268314 0.0074451561 -10.837238 0 1510100 -10.837238 -10.837238 -0.0010076505 -0.0027761401 0.0026314748 -0.0028782861 -10.837238 0 1510200 -10.837238 -10.837238 -4.4217916e-05 -0.00013665124 -3.0848544e-05 3.4846032e-05 -10.837238 0 1510290 -10.837238 -10.837238 -0.00012654843 -2.1054006e-05 -0.00017683913 -0.00018175215 -10.837238 0 Loop time of 5.03823 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 = -10.8371444483 -10.8372377511 -10.8372377511 Force two-norm initial, final = 0.0402344 6.74977e-07 Force max component initial, final = 0.0345868 4.77328e-07 Final line search alpha, max atom move = 1 4.77328e-07 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3208 | 4.3208 | 4.3208 | 0.0 | 85.76 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 0.39 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 3.34 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.44 Other | | 0.507 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1510290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510290 -10.835217 -10.835217 3.1510582 -3.1214542 3.3053797 9.2692492 -10.835217 0 1510300 -10.835254 -10.835254 -4.1001832 -5.6792588 -1.2613077 -5.3599831 -10.835254 0 1510400 -10.835264 -10.835264 0.10228256 0.38000659 -0.2783383 0.2051794 -10.835264 0 1510500 -10.835265 -10.835265 0.10085912 0.20075958 0.19784783 -0.096030055 -10.835265 0 1510600 -10.835265 -10.835265 -0.017309314 0.026435112 -0.047338389 -0.031024667 -10.835265 0 1510700 -10.835265 -10.835265 0.0075593016 -0.01108503 0.019095475 0.01466746 -10.835265 0 1510800 -10.835265 -10.835265 0.0021756045 0.007290411 -0.01164029 0.010876692 -10.835265 0 1510900 -10.835265 -10.835265 -0.0019282073 0.00039430239 -0.003796238 -0.0023826863 -10.835265 0 1511000 -10.835265 -10.835265 0.0020576834 0.0024395475 0.0041241746 -0.00039067175 -10.835265 0 1511100 -10.835265 -10.835265 -0.00087982566 -0.0015117294 8.7631498e-05 -0.001215379 -10.835265 0 1511200 -10.835265 -10.835265 -4.2677535e-08 -3.1361019e-06 1.0807484e-06 1.9273209e-06 -10.835265 0 1511217 -10.835265 -10.835265 4.3481337e-07 2.4311864e-07 4.180977e-07 6.4322378e-07 -10.835265 0 Loop time of 5.57078 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 = -10.8352174528 -10.8352651788 -10.8352651788 Force two-norm initial, final = 0.0277064 2.30133e-09 Force max component initial, final = 0.0243484 1.68958e-09 Final line search alpha, max atom move = 1 1.68958e-09 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7306 | 4.7306 | 4.7306 | 0.0 | 84.92 Neigh | 0.045024 | 0.045024 | 0.045024 | 0.0 | 0.81 Comm | 0.19228 | 0.19228 | 0.19228 | 0.0 | 3.45 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 0.03 Other | | 0.6007 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1511217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511217 -10.83427 -10.83427 1.6842896 -1.4284644 1.7460059 4.7353272 -10.83427 0 1511300 -10.834284 -10.834284 0.012847072 0.28854023 -0.18385795 -0.066141067 -10.834284 0 1511400 -10.834284 -10.834284 0.016549353 0.036880062 0.028798837 -0.016030839 -10.834284 0 1511500 -10.834284 -10.834284 6.254836e-05 -5.4001607e-05 0.00013875529 0.00010289139 -10.834284 0 1511571 -10.834284 -10.834284 1.2665495e-06 1.5276037e-07 -9.8134199e-06 1.3460308e-05 -10.834284 0 Loop time of 2.14213 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8342699316 -10.8342841519 -10.8342841519 Force two-norm initial, final = 0.0141315 5.22288e-08 Force max component initial, final = 0.0124402 3.53615e-08 Final line search alpha, max atom move = 0.5 1.76808e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8271 | 1.8271 | 1.8271 | 0.0 | 85.30 Neigh | 0.022489 | 0.022489 | 0.022489 | 0.0 | 1.05 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 5.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.03 Other | | 0.181 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1511571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511571 -10.8343 -10.8343 -0.0013235527 -0.30558276 0.1931911 0.108421 -10.8343 0 1511600 -10.834301 -10.834301 0.021259663 0.034801789 0.014421502 0.014555696 -10.834301 0 1511700 -10.834301 -10.834301 -0.00053411953 0.0025543355 0.00073646551 -0.0048931596 -10.834301 0 1511800 -10.834301 -10.834301 0.00013989439 -3.4817118e-05 0.00047512634 -2.0626056e-05 -10.834301 0 1511900 -10.834301 -10.834301 -1.8121563e-05 -5.9593687e-05 -5.2860128e-05 5.8089126e-05 -10.834301 0 1511926 -10.834301 -10.834301 -3.2188113e-09 1.729161e-08 -2.5696365e-08 -1.2516787e-09 -10.834301 0 Loop time of 2.14236 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8343000623 -10.8343009705 -10.8343009705 Force two-norm initial, final = 0.00128424 1.67454e-08 Force max component initial, final = 0.000802853 4.38974e-09 Final line search alpha, max atom move = 0.5 2.19487e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7648 | 1.7648 | 1.7648 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085701 | 0.085701 | 0.085701 | 0.0 | 4.00 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.03 Other | | 0.291 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511926 -10.835291 -10.835291 -1.5526527 0.85118363 -1.3214661 -4.1876758 -10.835291 0 1512000 -10.835301 -10.835301 -0.084340789 0.064823435 -0.041409289 -0.27643651 -10.835301 0 1512100 -10.835301 -10.835301 -0.010388893 -0.0030727431 -0.006703836 -0.021390099 -10.835301 0 1512200 -10.835301 -10.835301 -0.0016481663 -0.00034268776 -0.00030698102 -0.0042948302 -10.835301 0 1512300 -10.835301 -10.835301 0.00052684395 0.0004654216 0.0001691365 0.00094597374 -10.835301 0 1512321 -10.835301 -10.835301 -0.0003135616 2.068295e-05 -0.00027974233 -0.00068162543 -10.835301 0 Loop time of 2.37222 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 = -10.8352911896 -10.8353008331 -10.8353008331 Force two-norm initial, final = 0.0120077 1.9411e-06 Force max component initial, final = 0.0110022 1.79083e-06 Final line search alpha, max atom move = 1 1.79083e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0568 | 2.0568 | 2.0568 | 0.0 | 86.70 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Comm | 0.054769 | 0.054769 | 0.054769 | 0.0 | 2.31 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.2586 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512321 -10.837211 -10.837211 -2.7797392 2.5070607 -2.7749532 -8.071325 -10.837211 0 1512400 -10.837247 -10.837247 0.0021224571 0.013587476 0.011965118 -0.019185223 -10.837247 0 1512500 -10.837247 -10.837247 0.0013138945 -0.0075507044 0.018179021 -0.0066866329 -10.837247 0 1512600 -10.837248 -10.837248 0.00076792556 0.0014857296 0.00093203993 -0.00011399284 -10.837248 0 1512700 -10.837248 -10.837248 0.0018003268 0.0018753649 0.0017212473 0.0018043681 -10.837248 0 1512800 -10.837248 -10.837248 0.00037569242 0.00056529339 0.00010187959 0.00045990429 -10.837248 0 1512900 -10.837248 -10.837248 0.00022168872 0.00014051402 0.00031084947 0.00021370266 -10.837248 0 1513000 -10.837248 -10.837248 2.6555309e-06 1.6904103e-06 4.6193969e-06 1.6567855e-06 -10.837248 0 1513047 -10.837248 -10.837248 -4.7490713e-09 3.1268447e-08 -8.2831694e-09 -3.7232491e-08 -10.837248 0 Loop time of 4.38173 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8372109443 -10.837247505 -10.837247505 Force two-norm initial, final = 0.0238673 1.30335e-09 Force max component initial, final = 0.0212044 2.72969e-10 Final line search alpha, max atom move = 0.5 1.36484e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7772 | 3.7772 | 3.7772 | 0.0 | 86.20 Neigh | 0.025672 | 0.025672 | 0.025672 | 0.0 | 0.59 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 2.36 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.03 Other | | 0.4736 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1513047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513047 -10.839987 -10.839987 -3.6696765 4.5963181 -4.1688021 -11.436545 -10.839987 0 1513100 -10.840059 -10.840059 0.074942318 0.13099251 0.098746679 -0.0049122356 -10.840059 0 1513200 -10.840062 -10.840062 -0.021876146 -0.14063273 0.010953912 0.064050382 -10.840062 0 1513300 -10.840062 -10.840062 0.0074737051 0.0085583646 0.011271627 0.002591124 -10.840062 0 1513400 -10.840062 -10.840062 -0.00058935108 0.00077720498 -0.0012664059 -0.0012788523 -10.840062 0 1513500 -10.840062 -10.840062 0.00059500077 -0.00041906369 0.0011657628 0.0010383032 -10.840062 0 1513600 -10.840062 -10.840062 -0.00043275583 -0.0005754022 -0.00060002686 -0.00012283844 -10.840062 0 1513700 -10.840062 -10.840062 -2.7469271e-06 -6.151415e-06 4.834833e-06 -6.9241992e-06 -10.840062 0 1513721 -10.840062 -10.840062 -4.1190604e-06 -6.0047829e-06 1.0842733e-06 -7.4366716e-06 -10.840062 0 Loop time of 4.07645 on 1 procs for 674 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 = -10.8399870461 -10.8400622853 -10.8400622853 Force two-norm initial, final = 0.0348767 2.53381e-08 Force max component initial, final = 0.0300421 1.95358e-08 Final line search alpha, max atom move = 1 1.95358e-08 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5247 | 3.5247 | 3.5247 | 0.0 | 86.46 Neigh | 0.041165 | 0.041165 | 0.041165 | 0.0 | 1.01 Comm | 0.064918 | 0.064918 | 0.064918 | 0.0 | 1.59 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.03 Other | | 0.4441 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1513721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513721 -10.843478 -10.843478 -4.380705 6.5929274 -5.5403937 -14.194649 -10.843478 0 1513800 -10.843594 -10.843594 0.017012752 -0.12795643 -0.026697532 0.20569222 -10.843594 0 1513900 -10.843595 -10.843595 0.084153136 0.23905259 -0.024946377 0.038353196 -10.843595 0 1514000 -10.843595 -10.843595 -0.04231905 -0.14639646 0.00081978522 0.018619524 -10.843595 0 1514100 -10.843595 -10.843595 0.019176129 0.04890183 -0.025219973 0.033846532 -10.843595 0 1514200 -10.843595 -10.843595 0.0096397767 0.010017383 0.011909856 0.0069920909 -10.843595 0 1514300 -10.843595 -10.843595 0.0011221768 0.0012577682 0.0013628962 0.00074586606 -10.843595 0 1514400 -10.843595 -10.843595 0.0029193064 0.0037771884 0.0014487708 0.0035319599 -10.843595 0 1514500 -10.843595 -10.843595 0.0003037452 0.00020348454 0.00058923778 0.00011851327 -10.843595 0 1514591 -10.843595 -10.843595 3.3626089e-05 5.0268019e-05 3.4390932e-05 1.6219316e-05 -10.843595 0 Loop time of 5.25912 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8434777696 -10.8435952885 -10.8435952885 Force two-norm initial, final = 0.0444485 1.65615e-07 Force max component initial, final = 0.037282 1.31988e-07 Final line search alpha, max atom move = 1 1.31988e-07 Iterations, force evaluations = 870 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6081 | 4.6081 | 4.6081 | 0.0 | 87.62 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.49 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 2.30 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.03 Other | | 0.5023 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1514591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514591 -10.847434 -10.847434 -4.8950006 8.1507649 -6.8749553 -15.960811 -10.847434 0 1514600 -10.847538 -10.847538 -0.89127213 0.39821346 -1.0402373 -2.0317926 -10.847538 0 1514700 -10.847579 -10.847579 0.052798338 -0.23171886 0.10316201 0.28695187 -10.847579 0 1514800 -10.847581 -10.847581 -0.044469536 0.050973563 -0.021755918 -0.16262625 -10.847581 0 1514900 -10.847583 -10.847583 0.21552154 0.009205621 0.26984868 0.36751033 -10.847583 0 1515000 -10.847584 -10.847584 -0.02710926 -0.086361084 0.056445794 -0.05141249 -10.847584 0 1515100 -10.847584 -10.847584 -0.0077817824 -0.027150574 0.014664577 -0.01085935 -10.847584 0 1515179 -10.847584 -10.847584 0.00025459766 0.0010830336 -0.00013962748 -0.00017961311 -10.847584 0 Loop time of 3.55891 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 = -10.8474339811 -10.8475836051 -10.8475836051 Force two-norm initial, final = 0.0513188 3.10643e-06 Force max component initial, final = 0.0419136 2.84303e-06 Final line search alpha, max atom move = 1 2.84303e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0759 | 3.0759 | 3.0759 | 0.0 | 86.43 Neigh | 0.062546 | 0.062546 | 0.062546 | 0.0 | 1.76 Comm | 0.082364 | 0.082364 | 0.082364 | 0.0 | 2.31 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.03 Other | | 0.3367 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1515179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515179 -10.851437 -10.851437 -5.0661508 9.001586 -8.1156546 -16.084384 -10.851437 0 1515200 -10.851572 -10.851572 0.63322911 0.86081388 0.61505326 0.4238202 -10.851572 0 1515300 -10.85159 -10.85159 0.039910161 0.0078600211 0.053802732 0.058067728 -10.85159 0 1515400 -10.85159 -10.85159 0.033500128 0.0090911852 0.087437172 0.0039720273 -10.85159 0 1515500 -10.85159 -10.85159 -0.025530939 0.011248443 -0.039873923 -0.047967337 -10.85159 0 1515600 -10.85159 -10.85159 0.0044275562 0.0034273863 0.0045871553 0.005268127 -10.85159 0 1515700 -10.85159 -10.85159 0.0045609203 0.004448402 0.0046856174 0.0045487413 -10.85159 0 1515731 -10.85159 -10.85159 3.9017782e-05 -0.0002357461 0.00024795297 0.00010484649 -10.85159 0 Loop time of 3.32071 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 = -10.8514366164 -10.851589785 -10.851589785 Force two-norm initial, final = 0.053755 1.08988e-06 Force max component initial, final = 0.0422302 6.50981e-07 Final line search alpha, max atom move = 1 6.50981e-07 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9111 | 2.9111 | 2.9111 | 0.0 | 87.67 Neigh | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.71 Comm | 0.040037 | 0.040037 | 0.040037 | 0.0 | 1.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.03 Other | | 0.3447 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1515731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515731 -10.854859 -10.854859 -4.4710309 9.4413202 -9.1297025 -13.72471 -10.854859 0 1515800 -10.854972 -10.854972 0.046830148 0.24003506 -0.083239385 -0.016305231 -10.854972 0 1515900 -10.854973 -10.854973 0.017085386 0.09067539 -0.08698133 0.047562098 -10.854973 0 1516000 -10.854973 -10.854973 -0.0088613613 0.035300661 -0.068783212 0.0068984668 -10.854973 0 1516100 -10.854973 -10.854973 1.3440279e-05 0.0021216771 0.0015779193 -0.0036592755 -10.854973 0 1516200 -10.854973 -10.854973 0.00026948269 0.00024273586 0.000269542 0.00029617022 -10.854973 0 1516205 -10.854973 -10.854973 -6.9238689e-05 -0.00010256393 -0.00010431708 -8.3505465e-07 -10.854973 0 Loop time of 2.89384 on 1 procs for 474 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 = -10.8548588059 -10.8549730624 -10.8549730624 Force two-norm initial, final = 0.0505482 5.55869e-07 Force max component initial, final = 0.036028 2.73844e-07 Final line search alpha, max atom move = 1 2.73844e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5339 | 2.5339 | 2.5339 | 0.0 | 87.56 Neigh | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.15 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 5.10 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.03 Other | | 0.2068 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1516205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516205 -10.856899 -10.856899 -2.7232817 9.6698646 -9.6776124 -8.1620974 -10.856899 0 1516300 -10.856946 -10.856946 0.040708271 -0.00053607911 0.052812544 0.069848348 -10.856946 0 1516400 -10.856946 -10.856946 0.12000303 0.20422518 0.093777824 0.062006076 -10.856946 0 1516500 -10.856946 -10.856946 0.041227987 0.10690709 0.01026997 0.0065068973 -10.856946 0 1516600 -10.856946 -10.856946 0.052694614 0.060142163 0.014834899 0.083106779 -10.856946 0 1516700 -10.856946 -10.856946 0.018208837 -0.0024719012 0.026069742 0.031028669 -10.856946 0 1516800 -10.856946 -10.856946 0.0047373388 0.0050380335 0.0040378081 0.0051361747 -10.856946 0 1516900 -10.856946 -10.856946 0.00038971867 0.0012684326 0.00051811699 -0.00061739363 -10.856946 0 1516988 -10.856946 -10.856946 -2.4781683e-05 1.7951822e-05 -0.00012306633 3.0769463e-05 -10.856946 0 Loop time of 4.7623 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8568993636 -10.8569460926 -10.8569460926 Force two-norm initial, final = 0.0421187 4.38529e-07 Force max component initial, final = 0.0254001 3.23044e-07 Final line search alpha, max atom move = 0.5 1.61522e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0519 | 4.0519 | 4.0519 | 0.0 | 85.08 Neigh | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.95 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 3.07 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.46 Other | | 0.4967 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 1516988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516988 -10.856744 -10.856744 0.14262837 9.4080537 -9.6517156 0.67154705 -10.856744 0 1517000 -10.856754 -10.856754 -0.20471689 -0.56438052 -0.36938994 0.31961978 -10.856754 0 1517100 -10.856755 -10.856755 0.003140201 0.0093201834 -0.004723056 0.0048234757 -10.856755 0 1517200 -10.856755 -10.856755 -0.0015865616 -0.0026861637 -0.010359896 0.0082863751 -10.856755 0 1517300 -10.856755 -10.856755 -0.0023559748 -0.0026473112 0.0014172596 -0.0058378728 -10.856755 0 1517400 -10.856755 -10.856755 0.0025757304 0.0021097292 0.00039685444 0.0052206076 -10.856755 0 1517500 -10.856755 -10.856755 0.00059616981 0.00072484643 0.0010098508 5.3812206e-05 -10.856755 0 1517542 -10.856755 -10.856755 -0.00030258805 -0.00030875523 -0.00026982746 -0.00032918147 -10.856755 0 Loop time of 3.34494 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 = -10.8567442832 -10.8567551445 -10.8567551445 Force two-norm initial, final = 0.0354626 1.40942e-06 Force max component initial, final = 0.0253297 8.63889e-07 Final line search alpha, max atom move = 1 8.63889e-07 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8189 | 2.8189 | 2.8189 | 0.0 | 84.27 Neigh | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.64 Comm | 0.092958 | 0.092958 | 0.092958 | 0.0 | 2.78 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.03 Other | | 0.4104 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1517542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517542 -10.85385 -10.85385 3.8166218 8.3600258 -8.8218539 11.911693 -10.85385 0 1517600 -10.853932 -10.853932 0.14062163 0.15992602 -0.1418633 0.40380217 -10.853932 0 1517700 -10.853934 -10.853934 -0.042561538 -0.19847266 -0.13566267 0.20645072 -10.853934 0 1517800 -10.853935 -10.853935 -0.056412441 0.02758249 -0.064799281 -0.13202053 -10.853935 0 1517900 -10.853935 -10.853935 0.002528451 0.0083863337 -0.00065725617 -0.00014372459 -10.853935 0 1518000 -10.853936 -10.853936 0.0034191727 0.00051706792 0.0019109912 0.0078294588 -10.853936 0 1518100 -10.853936 -10.853936 0.00037359476 0.00037604221 0.00043515926 0.00030958281 -10.853936 0 1518200 -10.853936 -10.853936 -2.074512e-05 4.2854547e-05 1.8154637e-05 -0.00012324454 -10.853936 0 1518258 -10.853936 -10.853936 3.4083946e-07 5.8335601e-07 6.5373727e-07 -2.1457491e-07 -10.853936 0 Loop time of 4.33159 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8538496656 -10.853935808 -10.853935808 Force two-norm initial, final = 0.0452875 4.28391e-09 Force max component initial, final = 0.0312608 1.71624e-09 Final line search alpha, max atom move = 0.5 8.58122e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8822 | 3.8822 | 3.8822 | 0.0 | 89.62 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 0.52 Comm | 0.066232 | 0.066232 | 0.066232 | 0.0 | 1.53 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.03 Other | | 0.3589 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1518258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518258 -10.848223 -10.848223 7.6436666 6.5135817 -7.3353533 23.752771 -10.848223 0 1518300 -10.848509 -10.848509 0.027096066 0.30903583 0.5111635 -0.73891114 -10.848509 0 1518400 -10.848523 -10.848523 0.027597355 -0.042543017 -0.015782212 0.14111729 -10.848523 0 1518500 -10.848523 -10.848523 0.042251532 0.037166133 0.022420843 0.067167618 -10.848523 0 1518600 -10.848523 -10.848523 -0.0033934982 0.0022124328 -0.011872354 -0.00052057365 -10.848523 0 1518700 -10.848523 -10.848523 0.0001182207 0.00058609997 -3.6512042e-05 -0.00019492583 -10.848523 0 1518730 -10.848523 -10.848523 0.00012950244 -1.3277048e-05 0.00029377501 0.00010800937 -10.848523 0 Loop time of 2.87797 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8482234851 -10.8485234114 -10.8485234114 Force two-norm initial, final = 0.0689967 8.27116e-07 Force max component initial, final = 0.0623443 7.71395e-07 Final line search alpha, max atom move = 1 7.71395e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4074 | 2.4074 | 2.4074 | 0.0 | 83.65 Neigh | 0.066846 | 0.066846 | 0.066846 | 0.0 | 2.32 Comm | 0.098888 | 0.098888 | 0.098888 | 0.0 | 3.44 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.3038 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1518730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518730 -10.840472 -10.840472 10.86343 4.1319456 -5.5457243 34.00407 -10.840472 0 1518800 -10.841051 -10.841051 -0.46681354 -0.33163441 -0.39604181 -0.6727644 -10.841051 0 1518900 -10.841053 -10.841053 -0.0031788761 -0.11616362 0.090710124 0.015916868 -10.841053 0 1519000 -10.841053 -10.841053 -0.072988135 -0.12009103 -0.033723933 -0.065149445 -10.841053 0 1519100 -10.841053 -10.841053 0.0018176372 0.0021017614 0.015404851 -0.012053701 -10.841053 0 1519200 -10.841053 -10.841053 0.002331011 0.0008401213 0.0036102642 0.0025426474 -10.841053 0 1519274 -10.841053 -10.841053 -0.00028249588 -6.8832595e-05 -0.0005130906 -0.00026556445 -10.841053 0 Loop time of 3.34636 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 = -10.8404718936 -10.8410530667 -10.8410530667 Force two-norm initial, final = 0.0933874 1.65603e-06 Force max component initial, final = 0.089274 1.34768e-06 Final line search alpha, max atom move = 1 1.34768e-06 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7769 | 2.7769 | 2.7769 | 0.0 | 82.98 Neigh | 0.044728 | 0.044728 | 0.044728 | 0.0 | 1.34 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 3.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.64 Other | | 0.4013 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519274 -10.831516 -10.831516 13.030245 1.7169877 -3.8143622 41.18811 -10.831516 0 1519300 -10.832267 -10.832267 0.47074811 0.29920881 0.66218385 0.45085165 -10.832267 0 1519400 -10.832333 -10.832333 0.095927779 0.12161485 -0.058479558 0.22464804 -10.832333 0 1519500 -10.832334 -10.832334 0.016560626 0.084162642 0.15757432 -0.19205509 -10.832334 0 1519600 -10.832334 -10.832334 -0.0036141185 -0.029201139 0.02891638 -0.010557597 -10.832334 0 1519700 -10.832334 -10.832334 -0.0006393621 -0.00055587041 -0.00059712258 -0.00076509332 -10.832334 0 1519750 -10.832334 -10.832334 0.0003296516 0.00028001655 0.00011395741 0.00059498084 -10.832334 0 Loop time of 2.97291 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 = -10.8315155587 -10.8323338411 -10.8323338411 Force two-norm initial, final = 0.111466 1.84356e-06 Force max component initial, final = 0.108175 1.56244e-06 Final line search alpha, max atom move = 1 1.56244e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4256 | 2.4256 | 2.4256 | 0.0 | 81.59 Neigh | 0.11742 | 0.11742 | 0.11742 | 0.0 | 3.95 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 4.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.03 Other | | 0.2882 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1519750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519750 -10.822247 -10.822247 14.109782 -0.25706569 -2.4217009 45.008112 -10.822247 0 1519800 -10.823159 -10.823159 0.36667446 0.36884375 0.19565337 0.53552625 -10.823159 0 1519900 -10.823191 -10.823191 0.0088029971 0.010291764 -0.0063208297 0.022438057 -10.823191 0 1520000 -10.823191 -10.823191 0.010880073 0.03515087 0.031906491 -0.034417143 -10.823191 0 1520100 -10.823192 -10.823192 0.0058306728 -0.0002567446 0.0010390108 0.016709752 -10.823192 0 1520200 -10.823192 -10.823192 -0.0013427585 -0.0089069715 -0.0066559603 0.011534656 -10.823192 0 1520300 -10.823192 -10.823192 -0.00073870317 0.00031623307 -9.4833649e-05 -0.0024375089 -10.823192 0 1520323 -10.823192 -10.823192 -0.0009426247 -0.00045393295 -0.00040983414 -0.001964107 -10.823192 0 Loop time of 3.55884 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 = -10.822246834 -10.8231915258 -10.8231915258 Force two-norm initial, final = 0.121317 5.92511e-06 Force max component initial, final = 0.118263 5.16032e-06 Final line search alpha, max atom move = 1 5.16032e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0778 | 3.0778 | 3.0778 | 0.0 | 86.48 Neigh | 0.089602 | 0.089602 | 0.089602 | 0.0 | 2.52 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 3.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.03 Other | | 0.2748 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1520323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520323 -10.813356 -10.813356 14.26019 -1.5573431 -1.4169912 45.754903 -10.813356 0 1520400 -10.814301 -10.814301 -0.41602654 1.3532247 -3.5535538 0.95224944 -10.814301 0 1520500 -10.814307 -10.814307 0.0041325303 -0.044395125 0.073459125 -0.016666409 -10.814307 0 1520600 -10.814307 -10.814307 -0.04481608 0.077983044 -0.309734 0.097302715 -10.814307 0 1520700 -10.814307 -10.814307 0.024963137 0.017559539 0.027668363 0.029661508 -10.814307 0 1520800 -10.814307 -10.814307 0.011259157 0.0035020829 0.0070480896 0.023227298 -10.814307 0 1520900 -10.814307 -10.814307 0.0022393297 0.0031338203 0.0017185149 0.001865654 -10.814307 0 1521000 -10.814307 -10.814307 0.0049637752 0.0040514222 0.0021210045 0.0087188989 -10.814307 0 1521069 -10.814307 -10.814307 -9.9467785e-07 -2.1098429e-05 -3.8815126e-05 5.6929521e-05 -10.814307 0 Loop time of 4.55275 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8133561602 -10.8143074798 -10.8143074798 Force two-norm initial, final = 0.123205 4.76272e-07 Force max component initial, final = 0.120289 1.49655e-07 Final line search alpha, max atom move = 0.5 7.48277e-08 Iterations, force evaluations = 746 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6994 | 3.6994 | 3.6994 | 0.0 | 81.26 Neigh | 0.071197 | 0.071197 | 0.071197 | 0.0 | 1.56 Comm | 0.23938 | 0.23938 | 0.23938 | 0.0 | 5.26 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.03 Other | | 0.5411 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1521069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521069 -10.805278 -10.805278 13.598238 -2.3360306 -0.77945311 43.910198 -10.805278 0 1521100 -10.806061 -10.806061 -1.2724099 -2.3997984 -0.82705714 -0.59037405 -10.806061 0 1521200 -10.806099 -10.806099 -0.89874808 -0.28298948 -0.27642013 -2.1368346 -10.806099 0 1521300 -10.80614 -10.80614 0.014446566 0.095274182 -0.039750352 -0.012184131 -10.80614 0 1521400 -10.80614 -10.80614 0.0091566089 0.12289331 0.017983702 -0.11340718 -10.80614 0 1521500 -10.80614 -10.80614 -0.00042852393 0.0016362367 0.0023661214 -0.0052879299 -10.80614 0 1521600 -10.80614 -10.80614 0.00059015168 0.00035531735 0.001223298 0.00019183974 -10.80614 0 1521700 -10.80614 -10.80614 6.4404838e-07 5.9571238e-07 9.9685797e-08 1.236747e-06 -10.80614 0 1521758 -10.80614 -10.80614 1.6846784e-07 5.5024051e-08 1.8396424e-07 2.6641521e-07 -10.80614 0 Loop time of 4.21298 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8052780223 -10.8061401058 -10.8061401058 Force two-norm initial, final = 0.118228 9.55239e-10 Force max component initial, final = 0.115504 7.00765e-10 Final line search alpha, max atom move = 1 7.00765e-10 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5006 | 3.5006 | 3.5006 | 0.0 | 83.09 Neigh | 0.085007 | 0.085007 | 0.085007 | 0.0 | 2.02 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 3.89 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.4618 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1521758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521758 -10.798216 -10.798216 12.322899 -2.7278504 -0.35033635 40.046884 -10.798216 0 1521800 -10.798895 -10.798895 -1.196044 -2.589834 -0.65573811 -0.34255979 -10.798895 0 1521900 -10.79893 -10.79893 -0.072789646 0.16511754 -0.43245364 0.048967162 -10.79893 0 1522000 -10.79893 -10.79893 0.092512187 0.17642119 -0.054877057 0.15599243 -10.79893 0 1522100 -10.79893 -10.79893 0.0088921902 -0.01102061 -0.0010494783 0.038746659 -10.79893 0 1522200 -10.79893 -10.79893 0.0036627244 0.0062727149 0.0068082505 -0.0020927922 -10.79893 0 1522300 -10.79893 -10.79893 -0.00042541775 -0.00061142957 -0.00065828625 -6.5374198e-06 -10.79893 0 1522354 -10.79893 -10.79893 -3.4172211e-05 -8.4513364e-05 -8.2268798e-05 6.426553e-05 -10.79893 0 Loop time of 3.66255 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 = -10.7982162999 -10.7989303323 -10.7989303323 Force two-norm initial, final = 0.107879 3.56049e-07 Force max component initial, final = 0.105402 2.22577e-07 Final line search alpha, max atom move = 1 2.22577e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1541 | 3.1541 | 3.1541 | 0.0 | 86.12 Neigh | 0.053872 | 0.053872 | 0.053872 | 0.0 | 1.47 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 4.72 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.56 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.03 Other | | 0.2599 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1522354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522354 -10.792218 -10.792218 10.455482 -3.2301259 -0.096131327 34.692703 -10.792218 0 1522400 -10.792723 -10.792723 0.95686933 1.2150083 0.53464129 1.1209584 -10.792723 0 1522500 -10.792759 -10.792759 -0.19948549 0.023101386 0.065419648 -0.6869775 -10.792759 0 1522600 -10.792759 -10.792759 -0.014989674 0.0072546753 -0.033472394 -0.018751304 -10.792759 0 1522700 -10.792759 -10.792759 -0.023372687 -0.083511998 0.0011441279 0.012249808 -10.792759 0 1522800 -10.792759 -10.792759 0.00095305832 0.0036586511 0.0019917628 -0.002791239 -10.792759 0 1522900 -10.792759 -10.792759 -0.00014112804 0.00039490146 -0.00082230205 4.0164587e-06 -10.792759 0 1523000 -10.792759 -10.792759 -0.0010604299 -0.00058271811 -0.0021193929 -0.00047917854 -10.792759 0 1523100 -10.792759 -10.792759 -1.5452075e-05 -4.4147701e-05 6.3717444e-06 -8.5802696e-06 -10.792759 0 1523181 -10.792759 -10.792759 -6.2492369e-10 -5.8714292e-09 -7.5566817e-08 7.9563475e-08 -10.792759 0 Loop time of 5.01923 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7922179099 -10.792759431 -10.792759431 Force two-norm initial, final = 0.09365 8.43911e-09 Force max component initial, final = 0.0913598 2.08223e-09 Final line search alpha, max atom move = 0.5 1.04112e-09 Iterations, force evaluations = 827 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3092 | 4.3092 | 4.3092 | 0.0 | 85.85 Neigh | 0.08732 | 0.08732 | 0.08732 | 0.0 | 1.74 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 2.55 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.44 Other | | 0.4722 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523181 -10.787233 -10.787233 8.5084539 -3.4008481 0.048607344 28.877602 -10.787233 0 1523200 -10.787561 -10.787561 -2.1583352 -1.915132 -1.2075799 -3.3522937 -10.787561 0 1523300 -10.787616 -10.787616 0.005586516 0.016717745 -0.028510595 0.028552397 -10.787616 0 1523400 -10.787616 -10.787616 0.0089778576 0.0055833573 0.014170376 0.0071798395 -10.787616 0 1523500 -10.787616 -10.787616 0.00089214801 0.00090694902 0.0015022586 0.00026723638 -10.787616 0 1523540 -10.787616 -10.787616 -3.1846621e-07 -5.2137475e-06 1.2942729e-06 2.964076e-06 -10.787616 0 Loop time of 2.17334 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7872332499 -10.7876164862 -10.7876164862 Force two-norm initial, final = 0.0781774 3.24049e-07 Force max component initial, final = 0.0760827 7.33662e-08 Final line search alpha, max atom move = 0.5 3.66831e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8044 | 1.8044 | 1.8044 | 0.0 | 83.03 Neigh | 0.0065563 | 0.0065563 | 0.0065563 | 0.0 | 0.30 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 6.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.03 Other | | 0.2098 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523540 -10.783212 -10.783212 6.8944953 -2.8482753 0.19359706 23.338164 -10.783212 0 1523600 -10.783446 -10.783446 0.93655386 0.31124177 1.3694457 1.1289742 -10.783446 0 1523700 -10.783461 -10.783461 -0.078691133 -0.56419462 0.26067238 0.067448848 -10.783461 0 1523800 -10.783466 -10.783466 -0.0062667453 -0.2396222 0.37643227 -0.1556103 -10.783466 0 1523900 -10.783468 -10.783468 -0.029175715 0.12384702 0.31488269 -0.52625685 -10.783468 0 1524000 -10.783469 -10.783469 0.01818319 -0.009131101 0.026732001 0.03694867 -10.783469 0 1524100 -10.783469 -10.783469 -0.017796855 -0.02664358 -0.0036969398 -0.023050044 -10.783469 0 1524200 -10.783469 -10.783469 0.0048136719 0.0061616199 0.0099657698 -0.0016863739 -10.783469 0 1524300 -10.783469 -10.783469 -0.0038278464 -0.0038694146 -0.0035286146 -0.0040855099 -10.783469 0 1524400 -10.783469 -10.783469 -0.0032867855 -0.003909357 -0.0027874391 -0.0031635604 -10.783469 0 1524500 -10.783469 -10.783469 -0.0021605887 3.147062e-05 -0.0040183483 -0.0024948884 -10.783469 0 1524600 -10.783469 -10.783469 5.1307902e-06 0.00015198247 -3.2301828e-05 -0.00010428827 -10.783469 0 1524621 -10.783469 -10.783469 3.7089454e-09 1.5263825e-06 8.815253e-06 -1.0330509e-05 -10.783469 0 Loop time of 6.44952 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.783212311 -10.7834685342 -10.7834685342 Force two-norm initial, final = 0.0632349 9.83219e-08 Force max component initial, final = 0.0615131 2.72285e-08 Final line search alpha, max atom move = 0.5 1.36143e-08 Iterations, force evaluations = 1081 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.578 | 5.578 | 5.578 | 0.0 | 86.49 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.03 Comm | 0.25393 | 0.25393 | 0.25393 | 0.0 | 3.94 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.32 Modify | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 0.03 Other | | 0.5925 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524621 -10.780129 -10.780129 5.4472155 -1.9424909 0.24687318 18.037264 -10.780129 0 1524700 -10.780284 -10.780284 -0.2472257 0.14381985 -0.12708846 -0.75840849 -10.780284 0 1524800 -10.780286 -10.780286 0.063068891 -0.11407303 0.31939219 -0.016112484 -10.780286 0 1524900 -10.780286 -10.780286 0.0004952374 0.00013444423 0.00017934021 0.0011719278 -10.780286 0 1524977 -10.780286 -10.780286 -3.2792518e-06 8.1416286e-07 -1.0395256e-05 -2.5666239e-07 -10.780286 0 Loop time of 2.16157 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7801286138 -10.7802856645 -10.7802856645 Force two-norm initial, final = 0.0488126 4.93218e-07 Force max component initial, final = 0.0475576 1.44949e-07 Final line search alpha, max atom move = 0.5 7.24746e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.885 | 1.885 | 1.885 | 0.0 | 87.21 Neigh | 0.0043349 | 0.0043349 | 0.0043349 | 0.0 | 0.20 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 0.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.98 Other | | 0.238 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1524977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524977 -10.777946 -10.777946 3.9558259 -1.1341393 0.2180705 12.783547 -10.777946 0 1525000 -10.778021 -10.778021 -0.1831306 -0.16944834 -0.10704781 -0.27289566 -10.778021 0 1525100 -10.778028 -10.778028 0.17877524 0.21235645 -0.043928877 0.36789816 -10.778028 0 1525200 -10.778028 -10.778028 0.0048104835 0.012859281 -0.033901003 0.035473173 -10.778028 0 1525300 -10.778028 -10.778028 -0.005307351 -0.0059022679 -0.02082511 0.010805325 -10.778028 0 1525400 -10.778028 -10.778028 -0.00031640479 0.0011324616 0.0038131991 -0.0058948751 -10.778028 0 1525500 -10.778028 -10.778028 0.0035306546 0.014969645 0.0094967762 -0.013874457 -10.778028 0 1525600 -10.778028 -10.778028 0.00010394717 0.00023873232 0.00035411093 -0.00028100175 -10.778028 0 1525700 -10.778028 -10.778028 2.1181238e-06 8.1310187e-05 -3.2813714e-05 -4.2142102e-05 -10.778028 0 1525710 -10.778028 -10.778028 6.70774e-06 1.4657249e-05 1.0028163e-05 -4.5621917e-06 -10.778028 0 Loop time of 4.40538 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7779462727 -10.7780281176 -10.7780281176 Force two-norm initial, final = 0.0345557 8.09407e-08 Force max component initial, final = 0.0337148 3.86648e-08 Final line search alpha, max atom move = 0.5 1.93324e-08 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7523 | 3.7523 | 3.7523 | 0.0 | 85.18 Neigh | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.91 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 3.74 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.50 Other | | 0.4261 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525710 -10.776618 -10.776618 2.5149462 -0.4178463 0.20432759 7.7583573 -10.776618 0 1525800 -10.776649 -10.776649 0.53071471 0.39603037 0.60313469 0.59297909 -10.776649 0 1525900 -10.77665 -10.77665 -0.040569708 -0.079093238 0.12410056 -0.16671645 -10.77665 0 1526000 -10.77665 -10.77665 -0.019683322 -0.079448149 0.018399127 0.0019990551 -10.77665 0 1526100 -10.77665 -10.77665 -0.0090189768 -0.032486097 0.021438393 -0.016009226 -10.77665 0 1526200 -10.77665 -10.77665 -0.0020272402 -0.0037072839 -0.00063871359 -0.0017357232 -10.77665 0 1526300 -10.77665 -10.77665 -1.6163071e-05 -0.0001290333 2.2737713e-05 5.7806372e-05 -10.77665 0 1526367 -10.77665 -10.77665 2.0467876e-06 4.385198e-07 2.9498721e-06 2.7519708e-06 -10.77665 0 Loop time of 3.96142 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7766184538 -10.7766502486 -10.7766502486 Force two-norm initial, final = 0.0209474 1.56757e-08 Force max component initial, final = 0.0204658 7.78239e-09 Final line search alpha, max atom move = 1 7.78239e-09 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4207 | 3.4207 | 3.4207 | 0.0 | 86.35 Neigh | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.52 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 4.10 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.03 Other | | 0.3562 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14603 ave 14603 max 14603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14603 Ave neighs/atom = 125.888 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526367 -10.776118 -10.776118 1.0455843 0.019579552 0.20590042 2.9112728 -10.776118 0 1526400 -10.776124 -10.776124 0.049228738 0.05930646 0.0028056812 0.085574074 -10.776124 0 1526500 -10.776124 -10.776124 0.0079481416 0.0095708255 0.0049998983 0.0092737009 -10.776124 0 1526600 -10.776124 -10.776124 -0.0001960228 -0.00034428942 -0.00038137483 0.00013759584 -10.776124 0 1526601 -10.776124 -10.776124 0.00040259665 0.00050643502 0.00027429831 0.00042705663 -10.776124 0 Loop time of 1.40735 on 1 procs for 234 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 = -10.7761183401 -10.7761239001 -10.7761239001 Force two-norm initial, final = 0.00790735 2.2617e-06 Force max component initial, final = 0.00768067 1.33617e-06 Final line search alpha, max atom move = 1 1.33617e-06 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 88.52 Neigh | 0.017504 | 0.017504 | 0.017504 | 0.0 | 1.24 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 3.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.09862 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526601 -10.776436 -10.776436 -0.75524613 -0.37246186 0.082014917 -1.9752915 -10.776436 0 1526700 -10.776439 -10.776439 -0.055177646 -0.073323177 -0.076930459 -0.015279302 -10.776439 0 1526800 -10.776439 -10.776439 -0.010665433 -0.0028659309 -0.0015658559 -0.027564513 -10.776439 0 1526900 -10.776439 -10.776439 0.012603174 0.023098188 0.022482131 -0.0077707967 -10.776439 0 1527000 -10.776439 -10.776439 0.0033793603 0.004561732 0.0069449652 -0.0013686162 -10.776439 0 1527005 -10.776439 -10.776439 -0.0013164723 -0.0012466152 -0.00087278413 -0.0018300176 -10.776439 0 Loop time of 2.40639 on 1 procs for 404 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 = -10.7764364748 -10.776439269 -10.776439269 Force two-norm initial, final = 0.00544703 6.61799e-06 Force max component initial, final = 0.00521159 4.82827e-06 Final line search alpha, max atom move = 1 4.82827e-06 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9564 | 1.9564 | 1.9564 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 4.49 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.341 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527005 -10.777574 -10.777574 -2.2058955 -0.13729002 0.037341191 -6.5177377 -10.777574 0 1527100 -10.777596 -10.777596 -0.054514567 -0.28359197 0.065942833 0.054105439 -10.777596 0 1527200 -10.777597 -10.777597 -0.045604492 0.089088632 0.042375753 -0.26827786 -10.777597 0 1527300 -10.777597 -10.777597 0.018740529 0.027965052 -0.030804207 0.059060741 -10.777597 0 1527400 -10.777597 -10.777597 0.0087658593 -0.00061639524 -0.0049838325 0.031897806 -10.777597 0 1527500 -10.777597 -10.777597 -0.0093004975 0.00138336 -0.020995574 -0.0082892786 -10.777597 0 1527600 -10.777597 -10.777597 0.00642584 0.024897875 0.012412007 -0.018032362 -10.777597 0 1527700 -10.777597 -10.777597 3.1113713e-06 -7.9987165e-05 0.004810031 -0.0047207098 -10.777597 0 1527800 -10.777597 -10.777597 -9.027689e-06 -5.4140902e-05 9.9240764e-05 -7.2182929e-05 -10.777597 0 1527900 -10.777597 -10.777597 -5.6760296e-05 -2.298167e-05 -0.00011199631 -3.5302907e-05 -10.777597 0 1527939 -10.777597 -10.777597 4.2870194e-06 -1.383589e-05 1.6768303e-05 9.9286457e-06 -10.777597 0 Loop time of 5.58461 on 1 procs for 934 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 = -10.7775743357 -10.7775971997 -10.7775971997 Force two-norm initial, final = 0.0175568 6.41348e-08 Force max component initial, final = 0.0171957 4.42348e-08 Final line search alpha, max atom move = 1 4.42348e-08 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7008 | 4.7008 | 4.7008 | 0.0 | 84.17 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.02 Comm | 0.26544 | 0.26544 | 0.26544 | 0.0 | 4.75 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 0.03 Other | | 0.6152 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527939 -10.779551 -10.779551 -3.3780506 0.64639034 0.023991222 -10.804533 -10.779551 0 1528000 -10.77961 -10.77961 -0.025020454 0.061164517 -0.11023445 -0.025991433 -10.77961 0 1528100 -10.779615 -10.779615 -0.0047928155 0.037907598 -0.026967027 -0.025319018 -10.779615 0 1528200 -10.779615 -10.779615 0.0039256313 -0.01118364 -0.0075037322 0.030464266 -10.779615 0 1528300 -10.779615 -10.779615 -0.0003530258 -0.00046784213 -0.00028790296 -0.00030333233 -10.779615 0 1528400 -10.779615 -10.779615 0.0030293388 0.0017107699 0.0043053668 0.0030718798 -10.779615 0 1528500 -10.779615 -10.779615 -3.7579369e-05 -3.7529071e-05 -3.179731e-05 -4.3411726e-05 -10.779615 0 1528517 -10.779615 -10.779615 -1.5979827e-05 -3.1155005e-06 4.3172322e-05 -8.7996302e-05 -10.779615 0 Loop time of 3.46207 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7795513189 -10.7796145609 -10.7796145609 Force two-norm initial, final = 0.0291479 2.5902e-07 Force max component initial, final = 0.0285022 2.3213e-07 Final line search alpha, max atom move = 1 2.3213e-07 Iterations, force evaluations = 578 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7573 | 2.7573 | 2.7573 | 0.0 | 79.64 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 0.74 Comm | 0.28136 | 0.28136 | 0.28136 | 0.0 | 8.13 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.03 Other | | 0.3964 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1528517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528517 -10.782405 -10.782405 -4.5370788 1.4840212 -0.054885516 -15.040372 -10.782405 0 1528600 -10.782527 -10.782527 0.39118363 0.1026211 0.62051513 0.45041466 -10.782527 0 1528700 -10.782529 -10.782529 -0.1541488 -0.38810033 -0.038374212 -0.035971854 -10.782529 0 1528800 -10.782529 -10.782529 0.072810781 -0.052650455 0.27691269 -0.0058298884 -10.782529 0 1528900 -10.782529 -10.782529 -0.0026533114 -0.0015025549 -0.0033686486 -0.0030887307 -10.782529 0 1529000 -10.782529 -10.782529 -0.0058581358 -0.018057125 0.013004001 -0.012521284 -10.782529 0 1529100 -10.782529 -10.782529 0.0092967979 0.011138041 0.012183668 0.0045686847 -10.782529 0 1529200 -10.782529 -10.782529 0.00024252129 -0.00041134344 0.0003948415 0.00074406582 -10.782529 0 1529277 -10.782529 -10.782529 4.3912332e-05 3.1737078e-05 6.942656e-05 3.0573357e-05 -10.782529 0 Loop time of 4.56843 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 = -10.7824049849 -10.7825291416 -10.7825291416 Force two-norm initial, final = 0.0406952 3.28641e-07 Force max component initial, final = 0.039669 1.83072e-07 Final line search alpha, max atom move = 1 1.83072e-07 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8114 | 3.8114 | 3.8114 | 0.0 | 83.43 Neigh | 0.070889 | 0.070889 | 0.070889 | 0.0 | 1.55 Comm | 0.19893 | 0.19893 | 0.19893 | 0.0 | 4.35 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.03 Other | | 0.4855 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1529277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529277 -10.786175 -10.786175 -5.6357259 2.4020449 -0.093309236 -19.215913 -10.786175 0 1529300 -10.786357 -10.786357 -0.5340283 0.16045546 -0.90877547 -0.85376489 -10.786357 0 1529400 -10.786381 -10.786381 0.075176578 -0.11262848 0.24330034 0.094857869 -10.786381 0 1529500 -10.786381 -10.786381 -0.052802457 -0.047677535 -0.070249985 -0.040479852 -10.786381 0 1529600 -10.786381 -10.786381 0.0018796993 0.0056597488 -0.0014481215 0.0014274707 -10.786381 0 1529700 -10.786381 -10.786381 -0.00097754048 -0.0012036939 -0.001550891 -0.00017803655 -10.786381 0 1529800 -10.786381 -10.786381 -0.00025060673 -0.00016829367 3.0292072e-05 -0.00061381861 -10.786381 0 1529900 -10.786381 -10.786381 -7.5868158e-05 -0.00013763713 -0.00017434635 8.437901e-05 -10.786381 0 1529983 -10.786381 -10.786381 -2.2424536e-08 7.8030445e-07 4.603231e-08 -8.9361037e-07 -10.786381 0 Loop time of 4.24728 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7861754142 -10.7863807901 -10.7863807901 Force two-norm initial, final = 0.0521352 3.94242e-08 Force max component initial, final = 0.0506694 1.05822e-08 Final line search alpha, max atom move = 0.5 5.29108e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5347 | 3.5347 | 3.5347 | 0.0 | 83.22 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 0.73 Comm | 0.18041 | 0.18041 | 0.18041 | 0.0 | 4.25 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.03 Other | | 0.4995 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529983 -10.79089 -10.79089 -6.7737549 3.0818336 0.0065473851 -23.409646 -10.79089 0 1530000 -10.791153 -10.791153 -4.7906308 -8.0644015 1.9980833 -8.3055742 -10.791153 0 1530100 -10.791185 -10.791185 -0.27911286 0.1905761 -0.87975107 -0.14816361 -10.791185 0 1530200 -10.791194 -10.791194 -0.095177165 -0.13648902 0.43206229 -0.58110477 -10.791194 0 1530300 -10.791196 -10.791196 0.35898557 0.44800543 0.091478071 0.53747321 -10.791196 0 1530400 -10.791198 -10.791198 0.14818992 0.085461999 0.14105273 0.21805502 -10.791198 0 1530500 -10.791198 -10.791198 0.018434136 0.057522918 0.063328631 -0.06554914 -10.791198 0 1530600 -10.791198 -10.791198 0.015341149 0.012141469 0.023688447 0.01019353 -10.791198 0 1530700 -10.791198 -10.791198 -0.013030648 -0.022242704 -0.0084045217 -0.0084447179 -10.791198 0 1530800 -10.791198 -10.791198 0.0002269099 0.0016116566 0.00078263469 -0.0017135616 -10.791198 0 1530895 -10.791198 -10.791198 -1.4584842e-05 -4.1574402e-05 -1.2558918e-06 -9.2423062e-07 -10.791198 0 Loop time of 5.46712 on 1 procs for 912 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 = -10.7908898496 -10.791198463 -10.791198463 Force two-norm initial, final = 0.0635492 1.21898e-07 Force max component initial, final = 0.0617083 1.09543e-07 Final line search alpha, max atom move = 1 1.09543e-07 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5513 | 4.5513 | 4.5513 | 0.0 | 83.25 Neigh | 0.045077 | 0.045077 | 0.045077 | 0.0 | 0.82 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 2.98 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.03 Other | | 0.7057 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530895 -10.796574 -10.796574 -8.2157206 3.0943364 0.12145432 -27.862952 -10.796574 0 1530900 -10.796862 -10.796862 3.3916835 4.5326289 4.7708277 0.87159375 -10.796862 0 1531000 -10.797011 -10.797011 0.73386563 -0.17647169 0.66610224 1.7119663 -10.797011 0 1531100 -10.797013 -10.797013 -0.012728139 0.10849748 -0.039991588 -0.10669031 -10.797013 0 1531200 -10.797014 -10.797014 -0.015029025 0.032638613 -0.098059113 0.020333424 -10.797014 0 1531300 -10.797014 -10.797014 -0.054679207 -0.045334084 -0.064613703 -0.054089835 -10.797014 0 1531400 -10.797014 -10.797014 7.96044e-05 9.1152997e-05 5.5129174e-05 9.2531029e-05 -10.797014 0 1531500 -10.797014 -10.797014 -1.6396862e-05 -1.7620235e-05 -3.5989237e-06 -2.7971427e-05 -10.797014 0 1531600 -10.797014 -10.797014 7.6158643e-10 4.1282194e-09 -4.3116288e-09 2.4681686e-09 -10.797014 0 1531606 -10.797014 -10.797014 -1.8809099e-09 8.7365842e-08 -3.8215435e-08 -5.4793137e-08 -10.797014 0 Loop time of 4.32721 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7965744588 -10.7970136166 -10.7970136166 Force two-norm initial, final = 0.0754196 4.51192e-10 Force max component initial, final = 0.0734196 2.3009e-10 Final line search alpha, max atom move = 0.5 1.15045e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5056 | 3.5056 | 3.5056 | 0.0 | 81.01 Neigh | 0.0524 | 0.0524 | 0.0524 | 0.0 | 1.21 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 3.34 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.03 Other | | 0.6232 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531606 -10.803256 -10.803256 -9.7373278 2.5911485 0.27055748 -32.073689 -10.803256 0 1531700 -10.803835 -10.803835 -0.10931462 -0.066860328 -0.19605266 -0.065030864 -10.803835 0 1531800 -10.80384 -10.80384 0.035079493 -0.058807256 0.023765344 0.14028039 -10.80384 0 1531900 -10.80384 -10.80384 -0.024369749 -0.10422825 -0.026653502 0.0577725 -10.80384 0 1532000 -10.80384 -10.80384 0.0036793177 0.0032067183 -0.0047818147 0.012613049 -10.80384 0 1532100 -10.80384 -10.80384 -0.0016915393 -0.0024212091 -0.00034509917 -0.0023083096 -10.80384 0 1532200 -10.80384 -10.80384 0.00045074332 0.00023367837 0.00073981536 0.00037873624 -10.80384 0 1532300 -10.80384 -10.80384 -0.00011304144 -0.00017668173 -0.00011758924 -4.4853365e-05 -10.80384 0 1532312 -10.80384 -10.80384 -3.2007019e-07 -4.1063778e-07 -3.2132713e-07 -2.2824565e-07 -10.80384 0 Loop time of 4.28602 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8032562637 -10.8038403745 -10.8038403745 Force two-norm initial, final = 0.0865463 3.04249e-08 Force max component initial, final = 0.0844769 6.56032e-09 Final line search alpha, max atom move = 0.5 3.28016e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8336 | 3.8336 | 3.8336 | 0.0 | 89.45 Neigh | 0.0997 | 0.0997 | 0.0997 | 0.0 | 2.33 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 1.47 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.03 Other | | 0.2881 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1532312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532312 -10.810896 -10.810896 -10.803876 2.2754087 0.59268114 -35.279718 -10.810896 0 1532400 -10.811566 -10.811566 -0.17149136 -1.4564647 1.0928067 -0.15081604 -10.811566 0 1532500 -10.811597 -10.811597 0.95011598 0.83799345 0.49219169 1.5201628 -10.811597 0 1532600 -10.811605 -10.811605 -0.20401462 0.1409309 -0.60849521 -0.14447956 -10.811605 0 1532700 -10.811611 -10.811611 0.049337078 0.01911805 0.037099853 0.091793332 -10.811611 0 1532800 -10.811612 -10.811612 -0.012630664 -0.093399562 -0.0023045445 0.057812115 -10.811612 0 1532900 -10.811612 -10.811612 -0.019702397 -0.048382023 -0.013104332 0.0023791634 -10.811612 0 1533000 -10.811612 -10.811612 -0.00094952388 -0.0011673146 -0.00026756166 -0.0014136954 -10.811612 0 1533051 -10.811612 -10.811612 0.00061628319 0.0018594411 8.0705877e-05 -9.1297388e-05 -10.811612 0 Loop time of 4.50875 on 1 procs for 739 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 = -10.8108956519 -10.8116116503 -10.8116116503 Force two-norm initial, final = 0.0951011 4.92739e-06 Force max component initial, final = 0.092873 4.89167e-06 Final line search alpha, max atom move = 1 4.89167e-06 Iterations, force evaluations = 739 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7781 | 3.7781 | 3.7781 | 0.0 | 83.79 Neigh | 0.12082 | 0.12082 | 0.12082 | 0.0 | 2.68 Comm | 0.16201 | 0.16201 | 0.16201 | 0.0 | 3.59 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.03 Other | | 0.4462 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1533051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533051 -10.819335 -10.819335 -11.658926 1.5651582 0.97192902 -37.513865 -10.819335 0 1533100 -10.82013 -10.82013 2.3435005 -3.2146849 4.8616013 5.3835851 -10.82013 0 1533200 -10.820155 -10.820155 0.13706415 0.075298217 0.32804137 0.0078528773 -10.820155 0 1533300 -10.820155 -10.820155 0.0060542397 -0.0016592091 0.011785757 0.0080361716 -10.820155 0 1533400 -10.820155 -10.820155 0.021059495 0.012928598 0.0083314623 0.041918426 -10.820155 0 1533500 -10.820156 -10.820156 0.0045545954 0.0039096143 0.011007023 -0.0012528514 -10.820156 0 1533600 -10.820156 -10.820156 0.0004732368 0.00097500372 -0.00017155773 0.0006162644 -10.820156 0 1533700 -10.820156 -10.820156 0.00025216944 0.00067326711 -5.247424e-05 0.00013571545 -10.820156 0 1533739 -10.820156 -10.820156 -0.00058624759 -0.00047568682 0.00010613303 -0.001389189 -10.820156 0 Loop time of 4.18573 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8193352499 -10.8201555047 -10.8201555047 Force two-norm initial, final = 0.101032 3.9146e-06 Force max component initial, final = 0.0986995 3.6552e-06 Final line search alpha, max atom move = 1 3.6552e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6144 | 3.6144 | 3.6144 | 0.0 | 86.35 Neigh | 0.13599 | 0.13599 | 0.13599 | 0.0 | 3.25 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 3.53 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.042107 | 0.042107 | 0.042107 | 0.0 | 1.01 Other | | 0.2451 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1533739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533739 -10.828275 -10.828275 -12.034076 0.45693186 1.6080754 -38.167236 -10.828275 0 1533800 -10.829113 -10.829113 -0.20690371 -0.18800327 -0.37214815 -0.06055972 -10.829113 0 1533900 -10.829132 -10.829132 0.009217092 0.12717111 -0.07436045 -0.02515938 -10.829132 0 1534000 -10.829132 -10.829132 0.0014539598 0.0016408343 0.0041016952 -0.00138065 -10.829132 0 1534100 -10.829132 -10.829132 0.0026372822 0.0034546615 0.00097427726 0.0034829078 -10.829132 0 1534112 -10.829132 -10.829132 4.5338572e-05 0.0002292804 0.00021962722 -0.0003128919 -10.829132 0 Loop time of 2.35811 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8282750573 -10.8291318589 -10.8291318589 Force two-norm initial, final = 0.10278 1.58315e-06 Force max component initial, final = 0.100361 8.22823e-07 Final line search alpha, max atom move = 1 8.22823e-07 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7992 | 1.7992 | 1.7992 | 0.0 | 76.30 Neigh | 0.13944 | 0.13944 | 0.13944 | 0.0 | 5.91 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 5.65 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2855 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 40 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 : 1534112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534112 -10.837169 -10.837169 -11.529683 -1.0045951 2.7517449 -36.3362 -10.837169 0 1534200 -10.83794 -10.83794 0.10060823 -0.40755029 -0.36165215 1.0710271 -10.83794 0 1534300 -10.837953 -10.837953 0.041352454 -0.0912728 0.10721385 0.10811631 -10.837953 0 1534400 -10.837953 -10.837953 0.002325218 -0.00066546616 -0.026818058 0.034459179 -10.837953 0 1534500 -10.837953 -10.837953 -0.014551631 -0.017278444 -0.016096194 -0.010280255 -10.837953 0 1534600 -10.837953 -10.837953 0.00067707631 0.002072385 0.0029937398 -0.0030348958 -10.837953 0 1534652 -10.837953 -10.837953 0.00018949814 0.00025970797 0.00031037666 -1.5902123e-06 -10.837953 0 Loop time of 3.36957 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8371693889 -10.8379534377 -10.8379534377 Force two-norm initial, final = 0.0980981 1.12452e-06 Force max component initial, final = 0.0954923 8.15268e-07 Final line search alpha, max atom move = 1 8.15268e-07 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6451 | 2.6451 | 2.6451 | 0.0 | 78.50 Neigh | 0.13766 | 0.13766 | 0.13766 | 0.0 | 4.09 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 5.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.4094 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1534652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534652 -10.845219 -10.845219 -10.024887 -2.8902314 4.3573975 -31.541828 -10.845219 0 1534700 -10.845786 -10.845786 -2.7238461 -3.4707194 -1.4400036 -3.2608153 -10.845786 0 1534800 -10.84581 -10.84581 0.4643482 0.47296459 -0.033609461 0.95368946 -10.84581 0 1534900 -10.845814 -10.845814 -0.054029744 0.074171703 0.04578047 -0.2820414 -10.845814 0 1535000 -10.845815 -10.845815 -0.064631965 -0.25597646 -0.10693693 0.16901749 -10.845815 0 1535100 -10.845816 -10.845816 -0.070952616 -0.060461128 -0.039996353 -0.11240037 -10.845816 0 1535200 -10.845816 -10.845816 0.0083201316 0.010016324 0.0019089924 0.013035078 -10.845816 0 1535300 -10.845816 -10.845816 4.4702591e-05 0.00019796161 6.3714081e-05 -0.00012756792 -10.845816 0 1535362 -10.845816 -10.845816 1.9046582e-07 -4.9822663e-06 -5.307679e-06 1.0861343e-05 -10.845816 0 Loop time of 4.33359 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8452191996 -10.8458155554 -10.8458155554 Force two-norm initial, final = 0.0860435 7.96922e-08 Force max component initial, final = 0.0828507 2.85332e-08 Final line search alpha, max atom move = 0.5 1.42666e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4229 | 3.4229 | 3.4229 | 0.0 | 78.99 Neigh | 0.071894 | 0.071894 | 0.071894 | 0.0 | 1.66 Comm | 0.29137 | 0.29137 | 0.29137 | 0.0 | 6.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.50 Other | | 0.5255 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535362 -10.851509 -10.851509 -7.5294418 -5.0777361 6.2369271 -23.747516 -10.851509 0 1535400 -10.851836 -10.851836 -0.4145145 -0.37096263 -0.42231269 -0.45026817 -10.851836 0 1535500 -10.851851 -10.851851 -0.14216639 0.0092065511 -0.19771911 -0.23798661 -10.851851 0 1535600 -10.851851 -10.851851 -0.033698834 -0.11829474 -0.025618663 0.042816897 -10.851851 0 1535700 -10.851851 -10.851851 0.078419031 0.0084106477 0.10590937 0.12093708 -10.851851 0 1535800 -10.851851 -10.851851 -0.0027517383 0.0047196704 -0.0018767398 -0.011098145 -10.851851 0 1535900 -10.851851 -10.851851 -0.0012805834 -0.0033475354 -0.0015432382 0.0010490234 -10.851851 0 1536000 -10.851851 -10.851851 -0.0026291673 0.00057811132 -0.0041119269 -0.0043536862 -10.851851 0 1536100 -10.851851 -10.851851 0.00022258662 0.0042002074 -0.0082077363 0.0046752887 -10.851851 0 1536200 -10.851851 -10.851851 -0.001042906 0.0013568026 0.0015247678 -0.0060102885 -10.851851 0 1536220 -10.851851 -10.851851 0.00017370175 -1.0865984e-05 6.0522139e-05 0.0004714491 -10.851851 0 Loop time of 5.16618 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8515086498 -10.8518512108 -10.8518512108 Force two-norm initial, final = 0.0673973 1.41607e-06 Force max component initial, final = 0.0623518 1.23799e-06 Final line search alpha, max atom move = 1 1.23799e-06 Iterations, force evaluations = 858 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4958 | 4.4958 | 4.4958 | 0.0 | 87.02 Neigh | 0.07074 | 0.07074 | 0.07074 | 0.0 | 1.37 Comm | 0.14562 | 0.14562 | 0.14562 | 0.0 | 2.82 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.40 Modify | 0.0017035 | 0.0017035 | 0.0017035 | 0.0 | 0.03 Other | | 0.4316 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1536220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536220 -10.855282 -10.855282 -4.330641 -7.2659288 8.0698571 -13.795851 -10.855282 0 1536300 -10.855403 -10.855403 -0.059187334 0.15042228 -0.18952663 -0.13845764 -10.855403 0 1536400 -10.855403 -10.855403 -0.13778021 -0.090698278 -0.12348612 -0.19915624 -10.855403 0 1536500 -10.855404 -10.855404 -0.0066066463 -0.035013478 0.024420779 -0.0092272402 -10.855404 0 1536600 -10.855404 -10.855404 -0.00074743529 0.0074931156 -0.0094585056 -0.00027691588 -10.855404 0 1536700 -10.855404 -10.855404 0.0041703384 -0.0020263522 0.0049992491 0.0095381182 -10.855404 0 1536800 -10.855404 -10.855404 3.5676062e-05 -8.7864736e-06 6.3188712e-05 5.2625947e-05 -10.855404 0 1536854 -10.855404 -10.855404 2.2703543e-07 -1.922005e-05 1.1294832e-06 1.8771673e-05 -10.855404 0 Loop time of 3.78999 on 1 procs for 634 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 = -10.8552823797 -10.8554036088 -10.8554036088 Force two-norm initial, final = 0.046892 7.29056e-08 Force max component initial, final = 0.0362121 5.04483e-08 Final line search alpha, max atom move = 1 5.04483e-08 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2473 | 3.2473 | 3.2473 | 0.0 | 85.68 Neigh | 0.0052907 | 0.0052907 | 0.0052907 | 0.0 | 0.14 Comm | 0.083877 | 0.083877 | 0.083877 | 0.0 | 2.21 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.54 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.03 Other | | 0.4316 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1536854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536854 -10.856267 -10.856267 -0.95353834 -9.0551348 9.4592575 -3.2647377 -10.856267 0 1536900 -10.856283 -10.856283 -0.16189707 -0.26896231 -0.1872995 -0.029429393 -10.856283 0 1537000 -10.856283 -10.856283 -0.019829964 -0.017789443 -0.033356607 -0.0083438409 -10.856283 0 1537100 -10.856284 -10.856284 -0.0016560777 -0.0020568872 -0.0018422235 -0.0010691225 -10.856284 0 1537200 -10.856284 -10.856284 -0.00040275608 -0.00045582225 -0.00053398822 -0.00021845778 -10.856284 0 1537300 -10.856284 -10.856284 -0.00066703451 -0.00079265713 -0.00024801317 -0.00096043323 -10.856284 0 1537400 -10.856284 -10.856284 -2.7597266e-07 -3.1602606e-07 -3.8594321e-07 -1.2594871e-07 -10.856284 0 1537500 -10.856284 -10.856284 -1.478825e-08 -1.6647977e-08 -1.6724595e-08 -1.0992177e-08 -10.856284 0 1537543 -10.856284 -10.856284 -1.6369047e-11 8.0442135e-11 -1.1854621e-10 -1.1003068e-11 -10.856284 0 Loop time of 4.09813 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 = -10.8562672398 -10.8562835084 -10.8562835084 Force two-norm initial, final = 0.0355196 5.66157e-13 Force max component initial, final = 0.0248253 3.11034e-13 Final line search alpha, max atom move = 1 3.11034e-13 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3848 | 3.3848 | 3.3848 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 3.98 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.03 Other | | 0.5485 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537543 -10.854795 -10.854795 2.0376507 -10.096711 10.090589 6.1190741 -10.854795 0 1537600 -10.854826 -10.854826 0.21323267 0.029275908 0.301483 0.30893909 -10.854826 0 1537700 -10.854826 -10.854826 0.015244295 0.027150633 0.0058758131 0.012706437 -10.854826 0 1537800 -10.854826 -10.854826 0.00011662126 0.00025322425 -0.00015769794 0.00025433746 -10.854826 0 1537900 -10.854826 -10.854826 -0.00012515598 -0.00013875235 -8.1757471e-05 -0.00015495811 -10.854826 0 1537927 -10.854826 -10.854826 -6.4282061e-05 -6.3561815e-05 -2.0093451e-06 -0.00012727502 -10.854826 0 Loop time of 2.30795 on 1 procs for 384 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 = -10.8547952197 -10.8548258987 -10.8548258987 Force two-norm initial, final = 0.0409619 3.91742e-07 Force max component initial, final = 0.0264974 3.34005e-07 Final line search alpha, max atom move = 1 3.34005e-07 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0455 | 2.0455 | 2.0455 | 0.0 | 88.63 Neigh | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.09 Comm | 0.054657 | 0.054657 | 0.054657 | 0.0 | 2.37 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.03 Other | | 0.2047 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537927 -10.857578 -10.857578 -3.6352479 -0.53696824 0.73174107 -11.100517 -10.857578 0 1538000 -10.857649 -10.857649 0.5476287 0.51471725 0.29577689 0.83239196 -10.857649 0 1538100 -10.85765 -10.85765 0.067716085 0.063007703 0.12922447 0.010916078 -10.85765 0 1538200 -10.85765 -10.85765 -0.013517628 -0.0020415805 -0.0098470888 -0.028664215 -10.85765 0 1538300 -10.85765 -10.85765 -0.017899757 -0.022704202 -0.015610946 -0.015384123 -10.85765 0 1538400 -10.85765 -10.85765 0.00074421287 0.00075709145 0.00020472155 0.0012708256 -10.85765 0 1538500 -10.85765 -10.85765 -0.00030769129 0.0003475083 -0.00025771988 -0.0010128623 -10.85765 0 1538600 -10.85765 -10.85765 -5.936692e-05 -0.0003506786 -3.1748221e-05 0.00020432606 -10.85765 0 1538633 -10.85765 -10.85765 3.8414274e-09 -5.2834729e-07 3.7864249e-07 1.6122907e-07 -10.85765 0 Loop time of 4.23996 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8575781017 -10.8576499805 -10.8576499805 Force two-norm initial, final = 0.030012 2.15839e-08 Force max component initial, final = 0.0291337 4.89681e-09 Final line search alpha, max atom move = 0.5 2.4484e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6306 | 3.6306 | 3.6306 | 0.0 | 85.63 Neigh | 0.040907 | 0.040907 | 0.040907 | 0.0 | 0.96 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 3.29 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.03 Other | | 0.4273 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1538633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538633 -10.854895 -10.854895 3.5943855 -10.862676 10.631407 11.014425 -10.854895 0 1538700 -10.854967 -10.854967 -0.26570943 0.14888816 0.08633766 -1.0323541 -10.854967 0 1538800 -10.854969 -10.854969 -0.071636701 -0.32591562 -0.27930847 0.39031399 -10.854969 0 1538900 -10.85497 -10.85497 0.047403572 0.091044496 0.081741689 -0.030575468 -10.85497 0 1539000 -10.85497 -10.85497 -0.00042890509 -0.0084529584 -0.0039325792 0.011098822 -10.85497 0 1539100 -10.85497 -10.85497 0.0078342641 -0.002473268 0.0042695433 0.021706517 -10.85497 0 1539200 -10.85497 -10.85497 -2.103333e-06 0.00015047983 0.00012210857 -0.0002788984 -10.85497 0 1539221 -10.85497 -10.85497 -0.00091423373 -0.0009384939 -0.00069088127 -0.001113326 -10.85497 0 Loop time of 3.50817 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8548953041 -10.8549703078 -10.8549703078 Force two-norm initial, final = 0.0497357 4.24853e-06 Force max component initial, final = 0.0289042 2.92143e-06 Final line search alpha, max atom move = 1 2.92143e-06 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8927 | 2.8927 | 2.8927 | 0.0 | 82.45 Neigh | 0.0032206 | 0.0032206 | 0.0032206 | 0.0 | 0.09 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 4.09 Output | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.59 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.03 Other | | 0.4469 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539221 -10.851172 -10.851172 4.8049527 -10.703133 9.9149329 15.203058 -10.851172 0 1539300 -10.851297 -10.851297 0.6726125 1.3057226 0.49909202 0.21302285 -10.851297 0 1539400 -10.851302 -10.851302 0.0092424566 0.18050629 -0.19946139 0.046682469 -10.851302 0 1539500 -10.851302 -10.851302 -0.070509526 -0.087867647 -0.12014683 -0.0035141055 -10.851302 0 1539600 -10.851302 -10.851302 0.049209032 0.083176958 0.039658344 0.024791795 -10.851302 0 1539700 -10.851302 -10.851302 0.0038158533 0.0058118566 0.0057575202 -0.00012181689 -10.851302 0 1539800 -10.851302 -10.851302 -4.0224289e-06 4.4840247e-05 4.1327616e-05 -9.8235149e-05 -10.851302 0 1539819 -10.851302 -10.851302 2.6926964e-05 4.5001095e-06 3.4671174e-06 7.2813664e-05 -10.851302 0 Loop time of 3.60031 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 = -10.8511718226 -10.8513023113 -10.8513023113 Force two-norm initial, final = 0.056083 3.26709e-07 Force max component initial, final = 0.0399007 1.91086e-07 Final line search alpha, max atom move = 1 1.91086e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.968 | 2.968 | 2.968 | 0.0 | 82.44 Neigh | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 0.06 Comm | 0.23752 | 0.23752 | 0.23752 | 0.0 | 6.60 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.57 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.03 Other | | 0.3709 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1539819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539819 -10.847258 -10.847258 5.0325982 -9.8605251 8.6225183 16.335801 -10.847258 0 1539900 -10.8474 -10.8474 0.00017231271 0.0093451009 -0.73293363 0.72410546 -10.8474 0 1540000 -10.847405 -10.847405 0.22433005 0.23502901 0.61166112 -0.17369998 -10.847405 0 1540100 -10.847405 -10.847405 -0.047755684 -0.045076591 -0.077907027 -0.020283434 -10.847405 0 1540200 -10.847405 -10.847405 -0.06688148 -0.080611769 -0.12769656 0.0076638919 -10.847405 0 1540300 -10.847405 -10.847405 -0.024336781 -0.020826033 -0.023517254 -0.028667055 -10.847405 0 1540400 -10.847405 -10.847405 -0.0067651521 -0.0022776204 0.0024790045 -0.02049684 -10.847405 0 1540500 -10.847405 -10.847405 0.00018361019 0.0012227273 0.0011912273 -0.0018631241 -10.847405 0 1540540 -10.847405 -10.847405 -0.00026447881 -0.00097979091 -0.0007716775 0.00095803199 -10.847405 0 Loop time of 4.33724 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 = -10.8472579573 -10.8474051822 -10.8474051822 Force two-norm initial, final = 0.0558635 4.14847e-06 Force max component initial, final = 0.0428805 2.57289e-06 Final line search alpha, max atom move = 1 2.57289e-06 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.607 | 3.607 | 3.607 | 0.0 | 83.16 Neigh | 0.045116 | 0.045116 | 0.045116 | 0.0 | 1.04 Comm | 0.14412 | 0.14412 | 0.14412 | 0.0 | 3.32 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.03 Other | | 0.5393 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1540540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540540 -10.843721 -10.843721 4.7641589 -8.0026401 7.0354736 15.259643 -10.843721 0 1540600 -10.843846 -10.843846 -0.20666354 -0.50408988 -0.49548293 0.37958218 -10.843846 0 1540700 -10.843849 -10.843849 -0.32094224 -0.53283378 -0.3433289 -0.08666405 -10.843849 0 1540800 -10.843849 -10.843849 -0.089927959 -0.11358507 -0.075339747 -0.080859057 -10.843849 0 1540900 -10.843849 -10.843849 0.0059185885 -0.0089846331 0.021931079 0.00480932 -10.843849 0 1541000 -10.843849 -10.843849 0.017858768 -0.012957353 0.030131299 0.036402358 -10.843849 0 1541100 -10.843849 -10.843849 -0.0018829034 -0.00242409 -0.0024818897 -0.00074273055 -10.843849 0 1541200 -10.843849 -10.843849 -0.00044438985 0.00094398897 -2.1190816e-05 -0.0022559677 -10.843849 0 1541300 -10.843849 -10.843849 0.00031989446 0.00029364968 0.00028545711 0.0003805766 -10.843849 0 1541400 -10.843849 -10.843849 -2.1773888e-05 -8.0415586e-05 -7.4390411e-05 8.9484334e-05 -10.843849 0 1541500 -10.843849 -10.843849 -1.6959633e-05 -1.7192443e-05 -1.672069e-05 -1.6965767e-05 -10.843849 0 1541600 -10.843849 -10.843849 9.7916348e-09 -2.7015049e-07 2.511909e-07 4.8334497e-08 -10.843849 0 1541628 -10.843849 -10.843849 -3.6730103e-08 -7.2684862e-09 -9.7463488e-08 -5.4583338e-09 -10.843849 0 Loop time of 6.50478 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8437214291 -10.8438490645 -10.8438490645 Force two-norm initial, final = 0.0497425 2.69418e-10 Force max component initial, final = 0.0400627 2.55903e-10 Final line search alpha, max atom move = 1 2.55903e-10 Iterations, force evaluations = 1088 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6941 | 5.6941 | 5.6941 | 0.0 | 87.54 Neigh | 0.0043194 | 0.0043194 | 0.0043194 | 0.0 | 0.07 Comm | 0.22616 | 0.22616 | 0.22616 | 0.0 | 3.48 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.03 Other | | 0.5777 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541628 -10.84091 -10.84091 4.1223515 -5.6172954 5.3344215 12.649929 -10.84091 0 1541700 -10.840991 -10.840991 -0.058580091 -0.37900177 -0.26555532 0.46881682 -10.840991 0 1541800 -10.840995 -10.840995 -0.092595796 0.17555992 -0.24292816 -0.21041915 -10.840995 0 1541900 -10.840997 -10.840997 0.2201969 0.21053833 0.32481503 0.12523733 -10.840997 0 1542000 -10.840998 -10.840998 0.028329301 0.26172652 -0.16313046 -0.013608161 -10.840998 0 1542100 -10.840998 -10.840998 -0.0018691817 -0.0079458681 0.0083395293 -0.0060012063 -10.840998 0 1542200 -10.840998 -10.840998 -0.00019368045 -0.00046731799 -0.00028276401 0.00016904066 -10.840998 0 1542300 -10.840998 -10.840998 -0.00026285016 -0.00020396038 -0.00052710364 -5.7486455e-05 -10.840998 0 1542334 -10.840998 -10.840998 -2.8118702e-08 1.0254423e-07 -2.9323508e-07 1.0633474e-07 -10.840998 0 Loop time of 4.2437 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8409098989 -10.8409979188 -10.8409979188 Force two-norm initial, final = 0.0397088 7.58206e-08 Force max component initial, final = 0.0332169 2.14308e-08 Final line search alpha, max atom move = 0.5 1.07154e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7701 | 3.7701 | 3.7701 | 0.0 | 88.84 Neigh | 0.044092 | 0.044092 | 0.044092 | 0.0 | 1.04 Comm | 0.082419 | 0.082419 | 0.082419 | 0.0 | 1.94 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.03 Other | | 0.3454 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1542334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542334 -10.839004 -10.839004 3.1537413 -3.2065328 3.6206055 9.0471513 -10.839004 0 1542400 -10.839049 -10.839049 0.13789171 -0.075052185 0.214027 0.27470031 -10.839049 0 1542500 -10.83905 -10.83905 -0.076211015 -0.24306939 -0.056564438 0.071000781 -10.83905 0 1542600 -10.83905 -10.83905 -0.074721712 -0.095261339 -0.053459322 -0.075444476 -10.83905 0 1542700 -10.83905 -10.83905 0.0004927086 -0.0030971033 -0.0039011181 0.0084763472 -10.83905 0 1542800 -10.83905 -10.83905 -0.0013971329 0.0013482368 0.012473819 -0.018013455 -10.83905 0 1542900 -10.83905 -10.83905 -8.9086807e-05 -0.00044745438 -0.00071406897 0.00089426293 -10.83905 0 1543000 -10.83905 -10.83905 -4.0296513e-05 0.00046642325 -0.00021205564 -0.00037525715 -10.83905 0 1543048 -10.83905 -10.83905 6.4257205e-06 8.2327332e-08 1.5157923e-05 4.0369114e-06 -10.83905 0 Loop time of 4.28485 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8390042497 -10.8390501553 -10.8390501553 Force two-norm initial, final = 0.0275124 1.28579e-07 Force max component initial, final = 0.0237602 3.98121e-08 Final line search alpha, max atom move = 0.5 1.99061e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7086 | 3.7086 | 3.7086 | 0.0 | 86.55 Neigh | 0.01975 | 0.01975 | 0.01975 | 0.0 | 0.46 Comm | 0.066107 | 0.066107 | 0.066107 | 0.0 | 1.54 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.4888 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1543048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543048 -10.838074 -10.838074 1.7752775 -1.3114309 1.9174065 4.7198568 -10.838074 0 1543100 -10.838087 -10.838087 0.030326745 -0.27305534 0.12158397 0.2424516 -10.838087 0 1543200 -10.838088 -10.838088 -0.014944183 -0.062142712 -0.00010450829 0.01741467 -10.838088 0 1543300 -10.838088 -10.838088 -0.015638784 -0.01399498 -0.018710313 -0.014211059 -10.838088 0 1543400 -10.838088 -10.838088 0.0019431967 0.0046132185 -0.0096923855 0.010908757 -10.838088 0 1543500 -10.838088 -10.838088 -0.00042885647 -0.001540842 -8.4986026e-05 0.00033925857 -10.838088 0 1543600 -10.838088 -10.838088 -0.0013458708 -0.0010439146 -0.0017671434 -0.0012265545 -10.838088 0 1543700 -10.838088 -10.838088 -0.00046109418 -0.00018999252 -0.0010999582 -9.3331817e-05 -10.838088 0 1543754 -10.838088 -10.838088 -9.6111666e-06 -1.2288659e-05 -3.3153171e-06 -1.3229523e-05 -10.838088 0 Loop time of 4.26852 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8380738327 -10.8380877918 -10.8380877918 Force two-norm initial, final = 0.0141603 9.09064e-07 Force max component initial, final = 0.012397 1.8066e-07 Final line search alpha, max atom move = 0.5 9.03301e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8776 | 3.8776 | 3.8776 | 0.0 | 90.84 Neigh | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.43 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 2.69 Output | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.48 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.51 Other | | 0.2153 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1543754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543754 -10.838123 -10.838123 0.052755334 -0.20172893 0.201779 0.15821593 -10.838123 0 1543800 -10.838123 -10.838123 0.0067419617 0.0048905109 0.0086074498 0.0067279245 -10.838123 0 1543900 -10.838123 -10.838123 0.012716746 -0.035679283 0.035061818 0.038767703 -10.838123 0 1544000 -10.838123 -10.838123 0.00048000353 0.00057765265 -0.00014745315 0.0010098111 -10.838123 0 1544100 -10.838123 -10.838123 0.00015705668 0.00025066122 -0.00011615401 0.00033666284 -10.838123 0 1544109 -10.838123 -10.838123 1.8859167e-08 1.1599132e-06 2.962116e-06 -4.0654517e-06 -10.838123 0 Loop time of 2.12139 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8381225233 -10.8381234383 -10.8381234383 Force two-norm initial, final = 0.00118122 2.18136e-07 Force max component initial, final = 0.000530021 5.31949e-08 Final line search alpha, max atom move = 0.5 2.65975e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8742 | 1.8742 | 1.8742 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049271 | 0.049271 | 0.049271 | 0.0 | 2.32 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.1971 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544109 -10.839129 -10.839129 -1.5778622 0.86654252 -1.4817634 -4.1183656 -10.839129 0 1544200 -10.839138 -10.839138 -0.0037943276 0.089142947 -0.005824482 -0.094701448 -10.839138 0 1544300 -10.839138 -10.839138 -0.0045855958 -0.029471657 -0.0059778019 0.021692672 -10.839138 0 1544400 -10.839138 -10.839138 -0.0012152946 0.00089651103 -0.0031292436 -0.0014131512 -10.839138 0 1544500 -10.839138 -10.839138 -0.0005850879 -0.00083054896 -0.00031559664 -0.00060911811 -10.839138 0 1544600 -10.839138 -10.839138 4.9793183e-05 6.6889098e-05 8.6797552e-05 -4.3071001e-06 -10.839138 0 1544676 -10.839138 -10.839138 -4.1130815e-07 -5.5792628e-07 -2.4482295e-07 -4.3117521e-07 -10.839138 0 Loop time of 3.40336 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 = -10.8391287809 -10.8391383716 -10.8391383716 Force two-norm initial, final = 0.011979 2.27268e-09 Force max component initial, final = 0.0108179 1.46543e-09 Final line search alpha, max atom move = 1 1.46543e-09 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8395 | 2.8395 | 2.8395 | 0.0 | 83.43 Neigh | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.63 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 4.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.03 Other | | 0.3867 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544676 -10.841052 -10.841052 -2.7707742 2.6645668 -3.080528 -7.8963613 -10.841052 0 1544700 -10.841084 -10.841084 0.37252588 0.88085931 0.35959436 -0.12287602 -10.841084 0 1544800 -10.841087 -10.841087 0.0033090552 0.015428499 -0.021756745 0.016255411 -10.841087 0 1544900 -10.841088 -10.841088 -0.0011750952 -0.0050485188 0.00050928169 0.0010139516 -10.841088 0 1545000 -10.841088 -10.841088 0.0028187613 0.017165387 -0.020680071 0.011970967 -10.841088 0 1545100 -10.841088 -10.841088 0.0043401077 0.0048023498 0.0051835702 0.0030344031 -10.841088 0 1545200 -10.841088 -10.841088 -8.1163321e-06 0.00013959138 0.00018632441 -0.00035026479 -10.841088 0 1545300 -10.841088 -10.841088 0.00090247633 0.001413162 0.00044263855 0.00085162849 -10.841088 0 1545354 -10.841088 -10.841088 1.8792707e-06 2.6503976e-05 2.231586e-05 -4.3182024e-05 -10.841088 0 Loop time of 4.05966 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 = -10.841051808 -10.8410875462 -10.8410875462 Force two-norm initial, final = 0.0238282 5.23539e-07 Force max component initial, final = 0.0207405 1.25293e-07 Final line search alpha, max atom move = 1 1.25293e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5365 | 3.5365 | 3.5365 | 0.0 | 87.11 Neigh | 0.046096 | 0.046096 | 0.046096 | 0.0 | 1.14 Comm | 0.1382 | 0.1382 | 0.1382 | 0.0 | 3.40 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.03 Other | | 0.3373 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1545354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545354 -10.843805 -10.843805 -3.6364792 4.8609534 -4.6207885 -11.149602 -10.843805 0 1545400 -10.843871 -10.843871 0.012598094 -0.13713468 0.11262614 0.06230282 -10.843871 0 1545500 -10.843878 -10.843878 0.0006188171 0.011221427 -0.014626761 0.0052617855 -10.843878 0 1545600 -10.843878 -10.843878 0.00214005 0.012650225 0.0010857949 -0.0073158704 -10.843878 0 1545700 -10.843878 -10.843878 0.0016771311 0.0044725324 0.0029922966 -0.0024334355 -10.843878 0 1545800 -10.843878 -10.843878 0.00042711996 0.00038113231 0.00019339333 0.00070683424 -10.843878 0 1545895 -10.843878 -10.843878 -1.3750627e-07 1.2262897e-06 -9.5643248e-07 -6.8237606e-07 -10.843878 0 Loop time of 3.25772 on 1 procs for 541 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 = -10.8438047839 -10.8438775396 -10.8438775396 Force two-norm initial, final = 0.0348496 4.84817e-09 Force max component initial, final = 0.0292825 3.21989e-09 Final line search alpha, max atom move = 1 3.21989e-09 Iterations, force evaluations = 541 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8249 | 2.8249 | 2.8249 | 0.0 | 86.71 Neigh | 0.0032663 | 0.0032663 | 0.0032663 | 0.0 | 0.10 Comm | 0.096725 | 0.096725 | 0.096725 | 0.0 | 2.97 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.63 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 Other | | 0.3112 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1545895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545895 -10.847229 -10.847229 -4.3003172 6.9770335 -6.1290856 -13.7489 -10.847229 0 1545900 -10.847302 -10.847302 4.3061312 11.970142 -0.44301239 1.3912639 -10.847302 0 1546000 -10.847335 -10.847335 0.070039812 0.52794785 -0.53887506 0.22104664 -10.847335 0 1546100 -10.847339 -10.847339 -0.10800568 -0.038599703 -0.25036559 -0.035051752 -10.847339 0 1546200 -10.84734 -10.84734 -0.059582994 -0.16049282 -0.09391046 0.0756543 -10.84734 0 1546300 -10.847341 -10.847341 0.0047414874 0.010038399 0.0086395239 -0.0044534609 -10.847341 0 1546400 -10.847341 -10.847341 0.0035847075 0.0026437447 0.0015714433 0.0065389345 -10.847341 0 1546500 -10.847341 -10.847341 -0.0056973951 -0.0059050552 -0.010624694 -0.00056243582 -10.847341 0 1546600 -10.847341 -10.847341 -3.950143e-05 -3.9914135e-05 -3.5831917e-05 -4.2758238e-05 -10.847341 0 1546663 -10.847341 -10.847341 -5.9089146e-05 -0.00014835035 -0.00021113103 0.00018221394 -10.847341 0 Loop time of 4.61297 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8472287814 -10.8473405613 -10.8473405613 Force two-norm initial, final = 0.0443709 9.05355e-07 Force max component initial, final = 0.0361041 5.54377e-07 Final line search alpha, max atom move = 1 5.54377e-07 Iterations, force evaluations = 768 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8966 | 3.8966 | 3.8966 | 0.0 | 84.47 Neigh | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.45 Comm | 0.088443 | 0.088443 | 0.088443 | 0.0 | 1.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.03 Other | | 0.6054 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1546663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546663 -10.85105 -10.85105 -4.7195185 8.679164 -7.5774931 -15.260227 -10.85105 0 1546700 -10.851177 -10.851177 -0.69790706 -0.93708359 -0.036656821 -1.1199808 -10.851177 0 1546800 -10.851185 -10.851185 -0.34733943 -0.053676257 -0.36189976 -0.62644228 -10.851185 0 1546900 -10.851186 -10.851186 0.05468948 0.3583061 -0.035150716 -0.15908694 -10.851186 0 1547000 -10.851187 -10.851187 0.013657523 -0.16162633 0.014176113 0.18842278 -10.851187 0 1547100 -10.851188 -10.851188 0.0049001742 0.0037931264 0.0028464114 0.0080609849 -10.851188 0 1547200 -10.851188 -10.851188 0.00019376098 0.0032089488 -0.0015189127 -0.0011087531 -10.851188 0 1547300 -10.851188 -10.851188 3.4690531e-05 9.1278144e-05 0.001381808 -0.0013690145 -10.851188 0 1547366 -10.851188 -10.851188 2.1434994e-06 6.7666913e-08 -1.8521715e-07 6.5480483e-06 -10.851188 0 Loop time of 4.24013 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 = -10.8510497634 -10.8511880449 -10.8511880449 Force two-norm initial, final = 0.051048 3.6966e-08 Force max component initial, final = 0.0400663 1.71935e-08 Final line search alpha, max atom move = 1 1.71935e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6387 | 3.6387 | 3.6387 | 0.0 | 85.82 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 0.99 Comm | 0.098519 | 0.098519 | 0.098519 | 0.0 | 2.32 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.4592 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1547366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547366 -10.854814 -10.854814 -4.7487028 9.6308179 -8.8875403 -14.989386 -10.854814 0 1547400 -10.854942 -10.854942 0.17304423 0.19136515 0.27455109 0.053216454 -10.854942 0 1547500 -10.854948 -10.854948 0.045236975 -0.015841417 0.077829783 0.073722559 -10.854948 0 1547600 -10.854948 -10.854948 -0.036512542 0.060443973 -0.10476114 -0.065220462 -10.854948 0 1547700 -10.854948 -10.854948 -0.0011246187 -0.024371462 -0.010635555 0.031633161 -10.854948 0 1547800 -10.854948 -10.854948 -0.00062166857 -0.00085888868 -0.0016762987 0.00067018169 -10.854948 0 1547900 -10.854948 -10.854948 -9.2934729e-06 -0.00011939924 -0.00010833525 0.00019985407 -10.854948 0 1548000 -10.854948 -10.854948 -1.2761191e-06 -3.4856533e-06 -1.6327026e-06 1.2899986e-06 -10.854948 0 1548100 -10.854948 -10.854948 -1.2638827e-08 -1.0807357e-08 -1.0229439e-08 -1.6879685e-08 -10.854948 0 1548132 -10.854948 -10.854948 -7.1804288e-08 -8.5985395e-08 -8.980296e-08 -3.962451e-08 -10.854948 0 Loop time of 4.64618 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8548140507 -10.8549484458 -10.8549484458 Force two-norm initial, final = 0.053041 3.43811e-10 Force max component initial, final = 0.0393482 2.35736e-10 Final line search alpha, max atom move = 1 2.35736e-10 Iterations, force evaluations = 766 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9695 | 3.9695 | 3.9695 | 0.0 | 85.44 Neigh | 0.005414 | 0.005414 | 0.005414 | 0.0 | 0.12 Comm | 0.17031 | 0.17031 | 0.17031 | 0.0 | 3.67 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.47 Other | | 0.4787 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1548132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548132 -10.857846 -10.857846 -3.9540541 10.034582 -9.8673567 -12.029388 -10.857846 0 1548200 -10.85793 -10.85793 0.13219911 -0.0086925449 0.23194598 0.1733439 -10.85793 0 1548300 -10.857935 -10.857935 0.26787553 0.091797169 0.47646942 0.23536001 -10.857935 0 1548400 -10.857935 -10.857935 0.11895329 0.11517291 0.12558456 0.1161024 -10.857935 0 1548500 -10.857936 -10.857936 -0.077864434 0.16432547 -0.12612176 -0.271797 -10.857936 0 1548600 -10.857936 -10.857936 -0.019050749 -0.030762909 -0.0095362511 -0.016853086 -10.857936 0 1548700 -10.857936 -10.857936 -0.0054778936 -0.0024403619 -0.0092658952 -0.0047274237 -10.857936 0 1548785 -10.857936 -10.857936 6.2085381e-05 -5.0185941e-05 0.00014571346 9.0728624e-05 -10.857936 0 Loop time of 3.96006 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8578460193 -10.8579361782 -10.8579361782 Force two-norm initial, final = 0.0491358 9.15758e-07 Force max component initial, final = 0.0315726 3.82468e-07 Final line search alpha, max atom move = 1 3.82468e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4847 | 3.4847 | 3.4847 | 0.0 | 88.00 Neigh | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.63 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 2.55 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.03 Other | | 0.3482 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1548785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548785 -10.859311 -10.859311 -1.9051237 10.365589 -10.335139 -5.7458208 -10.859311 0 1548800 -10.859337 -10.859337 -2.309468 -1.8233348 -2.1456945 -2.9593747 -10.859337 0 1548900 -10.85934 -10.85934 0.010383783 0.0341999 0.0044781039 -0.0075266549 -10.85934 0 1549000 -10.85934 -10.85934 -0.0086296523 -0.0028513688 -0.019704829 -0.0033327594 -10.85934 0 1549100 -10.85934 -10.85934 0.0017114662 0.0020168976 0.0013974001 0.0017201008 -10.85934 0 1549200 -10.85934 -10.85934 0.00097901457 -0.0016594808 -0.0017378703 0.0063343948 -10.85934 0 1549300 -10.85934 -10.85934 -1.1153382e-05 -3.347504e-05 -3.0500591e-05 3.0515483e-05 -10.85934 0 1549368 -10.85934 -10.85934 8.5692809e-05 6.8060889e-05 6.6551041e-05 0.0001224665 -10.85934 0 Loop time of 3.51882 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 = -10.8593108699 -10.8593397681 -10.8593397681 Force two-norm initial, final = 0.0414356 4.10173e-07 Force max component initial, final = 0.027202 3.21394e-07 Final line search alpha, max atom move = 1 3.21394e-07 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.136 | 3.136 | 3.136 | 0.0 | 89.12 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.59 Comm | 0.09831 | 0.09831 | 0.09831 | 0.0 | 2.79 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.2624 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1549368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549368 -10.858415 -10.858415 1.1897218 10.092235 -10.207229 3.6841594 -10.858415 0 1549400 -10.858434 -10.858434 -0.013650658 -0.60589042 0.94272962 -0.37779117 -10.858434 0 1549500 -10.858434 -10.858434 -0.012747775 -0.040569117 0.032579163 -0.030253371 -10.858434 0 1549600 -10.858434 -10.858434 0.031765188 0.031091011 0.054682056 0.0095224953 -10.858434 0 1549700 -10.858434 -10.858434 0.00023101131 0.00066758567 -0.00045450382 0.00047995207 -10.858434 0 1549800 -10.858434 -10.858434 -1.0373146e-05 -3.9475026e-05 -0.00014702958 0.00015538517 -10.858434 0 1549900 -10.858434 -10.858434 -7.4124603e-07 -1.7053662e-06 -1.0932195e-07 -4.0904997e-07 -10.858434 0 1550000 -10.858434 -10.858434 1.4294204e-09 -1.8898601e-09 1.1576241e-08 -5.3981195e-09 -10.858434 0 1550031 -10.858434 -10.858434 -3.7620315e-11 -8.0823268e-11 -1.17294e-10 8.5256324e-11 -10.858434 0 Loop time of 4.02701 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8584153046 -10.8584343483 -10.8584343483 Force two-norm initial, final = 0.0389956 6.25638e-13 Force max component initial, final = 0.0267846 3.0788e-13 Final line search alpha, max atom move = 1 3.0788e-13 Iterations, force evaluations = 663 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4523 | 3.4523 | 3.4523 | 0.0 | 85.73 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 3.01 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.03 Other | | 0.451 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 1550031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550031 -10.854712 -10.854712 4.9498999 8.8874066 -9.3110894 15.273382 -10.854712 0 1550100 -10.854845 -10.854845 -0.39162696 -0.43473978 -0.40217254 -0.33796855 -10.854845 0 1550200 -10.854847 -10.854847 -0.046912786 -0.015621009 -0.073208759 -0.051908588 -10.854847 0 1550300 -10.854847 -10.854847 0.040367802 0.074589733 -0.037992891 0.084506562 -10.854847 0 1550400 -10.854847 -10.854847 -0.022279385 -0.012777679 -0.012080039 -0.041980436 -10.854847 0 1550500 -10.854847 -10.854847 0.0040154776 0.0058541037 0.00010076 0.0060915689 -10.854847 0 1550600 -10.854847 -10.854847 -0.00055540425 0.00021727444 -0.00062788837 -0.0012555988 -10.854847 0 1550700 -10.854847 -10.854847 8.818265e-05 -0.00010153985 8.2617328e-05 0.00028347047 -10.854847 0 1550737 -10.854847 -10.854847 -4.2446147e-07 -5.126086e-07 -4.1638233e-07 -3.4439348e-07 -10.854847 0 Loop time of 4.27692 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8547117798 -10.8548466601 -10.8548466601 Force two-norm initial, final = 0.053268 4.39192e-08 Force max component initial, final = 0.0400802 1.17276e-08 Final line search alpha, max atom move = 0.5 5.8638e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.621 | 3.621 | 3.621 | 0.0 | 84.66 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.08 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 3.35 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.03 Other | | 0.5076 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1550737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550737 -10.848346 -10.848346 8.7193018 6.8661898 -7.7373801 27.029096 -10.848346 0 1550800 -10.84871 -10.84871 -0.58311727 -1.3777702 0.09718278 -0.46876441 -10.84871 0 1550900 -10.848722 -10.848722 -0.076398163 -0.90112281 1.0653668 -0.39343849 -10.848722 0 1551000 -10.848726 -10.848726 -0.11894705 -0.063789624 0.30557539 -0.59862692 -10.848726 0 1551100 -10.848729 -10.848729 -0.036059204 -0.060433485 -0.0075292553 -0.040214872 -10.848729 0 1551200 -10.848729 -10.848729 -0.02781741 -0.045542424 -0.040599996 0.0026901895 -10.848729 0 1551300 -10.848729 -10.848729 0.034703525 0.072681027 0.024998662 0.0064308861 -10.848729 0 1551400 -10.848729 -10.848729 -0.011582749 -0.025780888 -0.0098886978 0.00092134 -10.848729 0 1551500 -10.848729 -10.848729 0.0028681219 0.0065609451 0.0046927514 -0.0026493309 -10.848729 0 1551600 -10.848729 -10.848729 0.0010182625 0.0014902453 0.0015215034 4.3038665e-05 -10.848729 0 1551671 -10.848729 -10.848729 0.00080907728 0.0013297314 0.0014726642 -0.00037516373 -10.848729 0 Loop time of 5.68941 on 1 procs for 934 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 = -10.8483464549 -10.8487293176 -10.8487293176 Force two-norm initial, final = 0.0777233 5.48325e-06 Force max component initial, final = 0.070941 3.86693e-06 Final line search alpha, max atom move = 1 3.86693e-06 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8171 | 4.8171 | 4.8171 | 0.0 | 84.67 Neigh | 0.04018 | 0.04018 | 0.04018 | 0.0 | 0.71 Comm | 0.24985 | 0.24985 | 0.24985 | 0.0 | 4.39 Output | 0.014478 | 0.014478 | 0.014478 | 0.0 | 0.25 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.39 Other | | 0.5456 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1551671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551671 -10.840027 -10.840027 11.718631 4.3085036 -5.8818951 36.729285 -10.840027 0 1551700 -10.840657 -10.840657 0.72542225 1.836441 -0.71152891 1.0513546 -10.840657 0 1551800 -10.840695 -10.840695 0.26988701 -0.38117258 0.90983138 0.28100224 -10.840695 0 1551900 -10.840699 -10.840699 0.18793785 0.5944175 0.32281398 -0.35341793 -10.840699 0 1552000 -10.8407 -10.8407 0.066850119 0.24998093 -0.14035403 0.09092345 -10.8407 0 1552100 -10.8407 -10.8407 0.0029643361 -0.010012254 -0.0016574602 0.020562723 -10.8407 0 1552200 -10.8407 -10.8407 0.0011164352 0.0012232312 0.00076812642 0.0013579479 -10.8407 0 1552300 -10.8407 -10.8407 -7.7487633e-05 0.00021945336 -8.4909341e-05 -0.00036700692 -10.8407 0 1552400 -10.8407 -10.8407 -2.052279e-05 -5.6557546e-06 -6.4249109e-06 -4.9487705e-05 -10.8407 0 1552500 -10.8407 -10.8407 -2.9609995e-06 1.3251604e-06 1.9558335e-06 -1.2163992e-05 -10.8407 0 1552600 -10.8407 -10.8407 3.8804186e-07 6.7519695e-07 7.3783208e-07 -2.4890345e-07 -10.8407 0 1552700 -10.8407 -10.8407 5.3092239e-08 7.24062e-08 7.0068547e-08 1.6801968e-08 -10.8407 0 1552728 -10.8407 -10.8407 1.70438e-10 -1.3469396e-09 1.6331799e-09 2.2507368e-10 -10.8407 0 Loop time of 6.45178 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.840027006 -10.8406999628 -10.8406999628 Force two-norm initial, final = 0.100777 7.74958e-11 Force max component initial, final = 0.0964284 2.06523e-11 Final line search alpha, max atom move = 0.5 1.03262e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3372 | 5.3372 | 5.3372 | 0.0 | 82.72 Neigh | 0.13128 | 0.13128 | 0.13128 | 0.0 | 2.03 Comm | 0.21392 | 0.21392 | 0.21392 | 0.0 | 3.32 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.03 Other | | 0.7669 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1552728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552728 -10.830696 -10.830696 13.584849 1.7424598 -4.1777105 43.189798 -10.830696 0 1552800 -10.831574 -10.831574 -0.8335456 -1.9469824 -0.74135139 0.18769695 -10.831574 0 1552900 -10.831583 -10.831583 -0.15853905 -0.14513196 0.19481022 -0.5252954 -10.831583 0 1553000 -10.831591 -10.831591 -0.017543342 -0.019588597 -0.12476033 0.091718903 -10.831591 0 1553100 -10.831592 -10.831592 0.029457649 0.042595878 0.05237397 -0.0065969026 -10.831592 0 1553200 -10.831592 -10.831592 0.00094024001 -0.00070092677 -0.00042677706 0.0039484238 -10.831592 0 1553300 -10.831592 -10.831592 -0.0061546349 -0.0038429867 -0.0040383742 -0.010582544 -10.831592 0 1553400 -10.831592 -10.831592 6.2519706e-05 0.00010860624 0.00010979875 -3.084587e-05 -10.831592 0 1553434 -10.831592 -10.831592 -2.3068857e-09 -1.1535116e-06 9.5584467e-07 1.9074627e-07 -10.831592 0 Loop time of 4.32976 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8306964963 -10.8315916756 -10.8315916756 Force two-norm initial, final = 0.116919 2.83758e-08 Force max component initial, final = 0.113435 5.69754e-09 Final line search alpha, max atom move = 0.5 2.84877e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6287 | 3.6287 | 3.6287 | 0.0 | 83.81 Neigh | 0.12422 | 0.12422 | 0.12422 | 0.0 | 2.87 Comm | 0.083235 | 0.083235 | 0.083235 | 0.0 | 1.92 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.48 Modify | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.41 Other | | 0.4553 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553434 -10.821217 -10.821217 14.431692 -0.27332203 -2.7930554 46.361452 -10.821217 0 1553500 -10.822197 -10.822197 0.29222208 0.44805886 0.26444039 0.16416698 -10.822197 0 1553600 -10.822214 -10.822214 -0.011237122 -0.012153648 -0.058649118 0.037091401 -10.822214 0 1553700 -10.822214 -10.822214 -0.078253958 -0.085806852 -0.072719753 -0.076235268 -10.822214 0 1553800 -10.822214 -10.822214 -0.000554345 -0.0054218364 -0.0027219646 0.006480766 -10.822214 0 1553900 -10.822214 -10.822214 -0.0007859344 -0.0010813402 0.0005553563 -0.0018318193 -10.822214 0 1553938 -10.822214 -10.822214 -2.0464596e-05 -0.00011382233 -4.9864418e-06 5.7414984e-05 -10.822214 0 Loop time of 3.15345 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 = -10.8212165126 -10.822214484 -10.822214484 Force two-norm initial, final = 0.125006 6.60349e-07 Force max component initial, final = 0.121825 2.99297e-07 Final line search alpha, max atom move = 1 2.99297e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6529 | 2.6529 | 2.6529 | 0.0 | 84.13 Neigh | 0.11945 | 0.11945 | 0.11945 | 0.0 | 3.79 Comm | 0.096812 | 0.096812 | 0.096812 | 0.0 | 3.07 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.03 Other | | 0.2831 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1553938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553938 -10.812231 -10.812231 14.466571 -1.513373 -1.7039289 46.617015 -10.812231 0 1554000 -10.8132 -10.8132 -2.949984 -3.4633933 -2.3058937 -3.080665 -10.8132 0 1554100 -10.813212 -10.813212 0.045656981 0.062179431 -0.0072776082 0.082069121 -10.813212 0 1554200 -10.813213 -10.813213 -0.0008041313 -0.020140025 0.042314176 -0.024586545 -10.813213 0 1554300 -10.813214 -10.813214 -0.066495903 -0.3494386 0.16172447 -0.011773586 -10.813214 0 1554400 -10.813214 -10.813214 0.018801797 0.053515563 0.05759925 -0.054709422 -10.813214 0 1554500 -10.813214 -10.813214 -0.018204858 -0.018580654 -0.012488661 -0.023545258 -10.813214 0 1554600 -10.813214 -10.813214 -0.0044747347 -0.0044226831 -0.004927577 -0.0040739442 -10.813214 0 1554700 -10.813214 -10.813214 0.0001651437 0.0011824271 0.0014602804 -0.0021472763 -10.813214 0 1554800 -10.813214 -10.813214 -0.0032835457 -0.0018873922 -0.0023857199 -0.005577525 -10.813214 0 1554851 -10.813214 -10.813214 3.1441852e-05 -7.4986526e-05 -0.00016730222 0.0003366143 -10.813214 0 Loop time of 5.55916 on 1 procs for 913 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 = -10.8122305987 -10.8132143651 -10.8132143651 Force two-norm initial, final = 0.125538 1.14589e-06 Force max component initial, final = 0.122563 8.84943e-07 Final line search alpha, max atom move = 1 8.84943e-07 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.786 | 4.786 | 4.786 | 0.0 | 86.09 Neigh | 0.068471 | 0.068471 | 0.068471 | 0.0 | 1.23 Comm | 0.21267 | 0.21267 | 0.21267 | 0.0 | 3.83 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.03 Other | | 0.4898 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554851 -10.804136 -10.804136 13.742685 -2.2135829 -0.97279408 44.414432 -10.804136 0 1554900 -10.804966 -10.804966 0.35734313 0.77152699 0.53442445 -0.23392205 -10.804966 0 1555000 -10.805014 -10.805014 0.18297333 0.1738645 0.1148384 0.2602171 -10.805014 0 1555100 -10.805015 -10.805015 -0.023496261 -0.034045958 -0.015419195 -0.02102363 -10.805015 0 1555200 -10.805015 -10.805015 0.00074383806 -0.00097892882 0.0018197119 0.0013907311 -10.805015 0 1555300 -10.805015 -10.805015 -0.00067293289 -0.0041089826 0.0040589553 -0.0019687713 -10.805015 0 1555400 -10.805015 -10.805015 -0.002187307 -0.0025910332 -0.0018629263 -0.0021079616 -10.805015 0 1555500 -10.805015 -10.805015 0.00055834172 2.5473057e-05 0.0006406376 0.0010089145 -10.805015 0 1555516 -10.805015 -10.805015 0.00052303934 0.00065198114 0.00043747679 0.00047966009 -10.805015 0 Loop time of 4.15483 on 1 procs for 665 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 = -10.8041358299 -10.8050146562 -10.8050146562 Force two-norm initial, final = 0.119572 2.48114e-06 Force max component initial, final = 0.11684 1.71632e-06 Final line search alpha, max atom move = 1 1.71632e-06 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5329 | 3.5329 | 3.5329 | 0.0 | 85.03 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 2.57 Comm | 0.17667 | 0.17667 | 0.17667 | 0.0 | 4.25 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.038022 | 0.038022 | 0.038022 | 0.0 | 0.92 Other | | 0.3004 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1555516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555516 -10.797101 -10.797101 12.358133 -2.6446453 -0.51836006 40.237405 -10.797101 0 1555600 -10.797817 -10.797817 -0.18449382 0.95645608 -0.39837551 -1.111562 -10.797817 0 1555700 -10.797819 -10.797819 -0.040112179 0.018003667 -0.17298293 0.034642725 -10.797819 0 1555800 -10.797819 -10.797819 -0.044887584 -0.082587303 -0.11643019 0.06435474 -10.797819 0 1555900 -10.797819 -10.797819 -0.020216389 -0.051290256 0.031514092 -0.040873004 -10.797819 0 1556000 -10.797819 -10.797819 -0.0025100774 0.0008618858 -0.010612887 0.0022207693 -10.797819 0 1556100 -10.797819 -10.797819 0.00084145855 0.00096746078 0.0010151393 0.00054177556 -10.797819 0 1556200 -10.797819 -10.797819 -1.3653703e-05 -2.705189e-05 1.0694618e-05 -2.4603837e-05 -10.797819 0 1556222 -10.797819 -10.797819 -7.5455918e-09 -1.8022454e-07 2.2350584e-07 -6.5918076e-08 -10.797819 0 Loop time of 4.33735 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7971006054 -10.7978190506 -10.7978190506 Force two-norm initial, final = 0.108381 2.37676e-08 Force max component initial, final = 0.105913 4.78689e-09 Final line search alpha, max atom move = 0.5 2.39345e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.664 | 3.664 | 3.664 | 0.0 | 84.47 Neigh | 0.075482 | 0.075482 | 0.075482 | 0.0 | 1.74 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 3.42 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.03 Other | | 0.4478 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1556222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556222 -10.791136 -10.791136 10.37795 -3.2675572 -0.2431855 34.644592 -10.791136 0 1556300 -10.791668 -10.791668 -0.11074129 -0.70610394 0.49257946 -0.11869938 -10.791668 0 1556400 -10.791675 -10.791675 -0.056031941 -0.050393928 0.015296823 -0.13299872 -10.791675 0 1556500 -10.791675 -10.791675 -0.015287654 -0.017832038 -0.016852797 -0.011178125 -10.791675 0 1556600 -10.791675 -10.791675 0.00027810148 0.00024198625 -0.0031920705 0.0037843887 -10.791675 0 1556690 -10.791675 -10.791675 0.00034506225 2.5464467e-05 0.00044162288 0.00056809939 -10.791675 0 Loop time of 2.87522 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7911358611 -10.7916751702 -10.7916751702 Force two-norm initial, final = 0.0935391 2.49393e-06 Force max component initial, final = 0.0912409 1.49614e-06 Final line search alpha, max atom move = 1 1.49614e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4312 | 2.4312 | 2.4312 | 0.0 | 84.56 Neigh | 0.093592 | 0.093592 | 0.093592 | 0.0 | 3.26 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 4.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.03 Other | | 0.2095 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556690 -10.786174 -10.786174 8.4609973 -3.3925995 -0.011448202 28.78704 -10.786174 0 1556700 -10.786474 -10.786474 5.3531905 4.3107201 7.099042 4.6498095 -10.786474 0 1556800 -10.786554 -10.786554 0.24042836 0.28866088 0.088224598 0.34439961 -10.786554 0 1556900 -10.786554 -10.786554 -0.025962492 0.037183623 -0.050731582 -0.064339517 -10.786554 0 1557000 -10.786554 -10.786554 -0.033042588 -0.0036315217 -0.073518555 -0.021977688 -10.786554 0 1557100 -10.786554 -10.786554 -0.0068072593 -0.0075842028 -0.0090810891 -0.0037564861 -10.786554 0 1557200 -10.786554 -10.786554 0.0017424196 0.00034416184 0.0018912339 0.002991863 -10.786554 0 1557300 -10.786554 -10.786554 -0.0013113318 -0.0039101364 -0.00022395032 0.00020009124 -10.786554 0 1557368 -10.786554 -10.786554 -9.1567835e-05 0.000697446 -0.0009436452 -2.8504308e-05 -10.786554 0 Loop time of 4.09544 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 = -10.7861736545 -10.7865543079 -10.7865543079 Force two-norm initial, final = 0.0779405 3.22078e-06 Force max component initial, final = 0.0758504 2.48726e-06 Final line search alpha, max atom move = 1 2.48726e-06 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6404 | 3.6404 | 3.6404 | 0.0 | 88.89 Neigh | 0.029317 | 0.029317 | 0.029317 | 0.0 | 0.72 Comm | 0.085741 | 0.085741 | 0.085741 | 0.0 | 2.09 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.042225 | 0.042225 | 0.042225 | 0.0 | 1.03 Other | | 0.2976 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557368 -10.782169 -10.782169 6.9545204 -2.7210471 0.23852294 23.346085 -10.782169 0 1557400 -10.782389 -10.782389 2.3263809 2.8742467 -0.38640983 4.4913058 -10.782389 0 1557500 -10.782422 -10.782422 0.18700175 0.10791544 0.302702 0.1503878 -10.782422 0 1557600 -10.782422 -10.782422 0.077402216 -0.021197368 0.17107181 0.082332203 -10.782422 0 1557700 -10.782423 -10.782423 0.093807266 0.047388251 0.11137846 0.12265509 -10.782423 0 1557800 -10.782425 -10.782425 -0.0032895806 -0.00048130183 -0.013738753 0.0043513136 -10.782425 0 1557900 -10.782425 -10.782425 0.017954504 0.018317185 0.010161411 0.025384916 -10.782425 0 1557936 -10.782425 -10.782425 0.0018510503 0.0016173713 0.0021541466 0.0017816331 -10.782425 0 Loop time of 3.48888 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 = -10.7821686639 -10.7824246098 -10.7824246098 Force two-norm initial, final = 0.0632194 9.21187e-06 Force max component initial, final = 0.061539 5.67989e-06 Final line search alpha, max atom move = 1 5.67989e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0425 | 3.0425 | 3.0425 | 0.0 | 87.21 Neigh | 0.051888 | 0.051888 | 0.051888 | 0.0 | 1.49 Comm | 0.078126 | 0.078126 | 0.078126 | 0.0 | 2.24 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.315 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1557936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557936 -10.779103 -10.779103 5.5976869 -1.7293801 0.41216918 18.110272 -10.779103 0 1558000 -10.779257 -10.779257 0.11038237 0.087006514 0.13576148 0.10837911 -10.779257 0 1558100 -10.779261 -10.779261 -0.029114098 -0.02848662 -0.031358054 -0.027497621 -10.779261 0 1558200 -10.779261 -10.779261 -0.021247967 -0.020705647 -0.024594417 -0.018443837 -10.779261 0 1558300 -10.779261 -10.779261 0.072312672 0.06119273 0.074023506 0.08172178 -10.779261 0 1558400 -10.779261 -10.779261 0.0035039426 0.0071372943 0.0024845081 0.0008900253 -10.779261 0 1558469 -10.779261 -10.779261 0.00015271687 -5.8888026e-05 -0.00030814 0.00082517864 -10.779261 0 Loop time of 3.25343 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 = -10.7791030591 -10.7792610264 -10.7792610264 Force two-norm initial, final = 0.0489582 2.4415e-06 Force max component initial, final = 0.0477541 2.17591e-06 Final line search alpha, max atom move = 1 2.17591e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7673 | 2.7673 | 2.7673 | 0.0 | 85.06 Neigh | 0.060911 | 0.060911 | 0.060911 | 0.0 | 1.87 Comm | 0.088945 | 0.088945 | 0.088945 | 0.0 | 2.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.3351 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558469 -10.776945 -10.776945 4.1130155 -0.90419106 0.384707 12.858531 -10.776945 0 1558500 -10.777021 -10.777021 -0.047526923 -0.20851062 0.21148598 -0.14555613 -10.777021 0 1558600 -10.777028 -10.777028 0.13676759 -0.01654715 0.11945607 0.30739386 -10.777028 0 1558700 -10.777028 -10.777028 -0.02451679 -0.0097698845 -0.040861905 -0.02291858 -10.777028 0 1558800 -10.777028 -10.777028 -0.0067906028 0.004693484 -0.0077888302 -0.017276462 -10.777028 0 1558900 -10.777028 -10.777028 -0.0027785427 -0.0036483218 -0.001374981 -0.0033123253 -10.777028 0 1559000 -10.777028 -10.777028 0.0022837767 0.0086280937 0.007998658 -0.0097754216 -10.777028 0 1559100 -10.777028 -10.777028 1.9257619e-05 2.4602649e-05 8.8724136e-06 2.4297793e-05 -10.777028 0 1559111 -10.777028 -10.777028 8.2499669e-05 8.9156559e-05 6.6321556e-05 9.2020892e-05 -10.777028 0 Loop time of 3.87386 on 1 procs for 642 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 = -10.7769451383 -10.7770276732 -10.7770276732 Force two-norm initial, final = 0.0347161 3.82164e-07 Force max component initial, final = 0.0339156 2.42719e-07 Final line search alpha, max atom move = 1 2.42719e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4644 | 3.4644 | 3.4644 | 0.0 | 89.43 Neigh | 0.042115 | 0.042115 | 0.042115 | 0.0 | 1.09 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 2.60 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.03 Other | | 0.2653 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 1559111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559111 -10.775644 -10.775644 2.5792951 -0.33553851 0.28954718 7.7838765 -10.775644 0 1559200 -10.775675 -10.775675 0.0071748234 0.063613863 0.0004114304 -0.042500823 -10.775675 0 1559300 -10.775676 -10.775676 0.012955505 0.0025082125 0.018282062 0.01807624 -10.775676 0 1559400 -10.775676 -10.775676 0.0011310778 0.0082997126 0.0014943516 -0.0064008308 -10.775676 0 1559500 -10.775676 -10.775676 0.0032452018 0.0019578135 0.0023846445 0.0053931475 -10.775676 0 1559600 -10.775676 -10.775676 -0.0002153088 -0.00027492829 -0.0002089033 -0.00016209481 -10.775676 0 1559691 -10.775676 -10.775676 -2.5294239e-06 -9.304614e-06 -5.2076308e-06 6.9239733e-06 -10.775676 0 Loop time of 3.51358 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 = -10.7756438108 -10.7756756253 -10.7756756253 Force two-norm initial, final = 0.0210079 3.38326e-08 Force max component initial, final = 0.0205351 2.45503e-08 Final line search alpha, max atom move = 1 2.45503e-08 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9781 | 2.9781 | 2.9781 | 0.0 | 84.76 Neigh | 0.046256 | 0.046256 | 0.046256 | 0.0 | 1.32 Comm | 0.057744 | 0.057744 | 0.057744 | 0.0 | 1.64 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.03 Other | | 0.4302 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559691 -10.775161 -10.775161 1.0454151 -0.014986392 0.23412814 2.9171036 -10.775161 0 1559700 -10.775165 -10.775165 -0.54569281 -1.5199419 0.18530642 -0.30244297 -10.775165 0 1559800 -10.775167 -10.775167 -0.0098231083 0.00066929648 -0.031166096 0.0010274751 -10.775167 0 1559900 -10.775167 -10.775167 -0.012190213 7.1119429e-05 -0.024533902 -0.012107857 -10.775167 0 1559987 -10.775167 -10.775167 0.00027824235 -0.00017044256 0.00032109588 0.00068407374 -10.775167 0 Loop time of 1.78652 on 1 procs for 296 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7751610973 -10.7751665601 -10.7751665601 Force two-norm initial, final = 0.00792147 2.22862e-06 Force max component initial, final = 0.00769681 1.80495e-06 Final line search alpha, max atom move = 1 1.80495e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 85.62 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.06 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 1.51 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.2281 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559987 -10.77548 -10.77548 -0.71684757 -0.33648298 0.1095472 -1.9236069 -10.77548 0 1560000 -10.775482 -10.775482 -0.64798499 -0.50927714 0.034001331 -1.4686792 -10.775482 0 1560100 -10.775483 -10.775483 -0.00091096379 -0.092785621 -0.026526796 0.11657953 -10.775483 0 1560200 -10.775483 -10.775483 0.054486764 0.067927499 0.04133568 0.054197114 -10.775483 0 1560300 -10.775483 -10.775483 0.0026313293 0.028514563 0.0083746432 -0.028995218 -10.775483 0 1560400 -10.775483 -10.775483 -0.022059828 -0.035158599 -0.0037106913 -0.027310194 -10.775483 0 1560500 -10.775483 -10.775483 -0.0001321511 0.0038403037 -0.00011871256 -0.0041180444 -10.775483 0 1560600 -10.775483 -10.775483 0.00015333625 0.00029419048 3.9645592e-05 0.00012617269 -10.775483 0 1560644 -10.775483 -10.775483 -1.5974255e-05 -1.840871e-05 -7.1021899e-05 4.1507843e-05 -10.775483 0 Loop time of 3.94922 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7754801237 -10.7754828901 -10.7754828901 Force two-norm initial, final = 0.00530465 2.25499e-07 Force max component initial, final = 0.00507573 1.87395e-07 Final line search alpha, max atom move = 1 1.87395e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3809 | 3.3809 | 3.3809 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096894 | 0.096894 | 0.096894 | 0.0 | 2.45 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.03 Other | | 0.4699 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560644 -10.776608 -10.776608 -2.1873431 -0.13794955 0.02984814 -6.4539278 -10.776608 0 1560700 -10.776631 -10.776631 -0.016102922 0.027592961 -0.12033648 0.044434756 -10.776631 0 1560800 -10.776631 -10.776631 -0.043732302 -0.11099542 -0.021962705 0.0017612244 -10.776631 0 1560900 -10.776631 -10.776631 0.010451185 0.017526685 -0.0013034482 0.015130319 -10.776631 0 1561000 -10.776631 -10.776631 0.020623505 0.02691081 0.018892538 0.016067168 -10.776631 0 1561100 -10.776631 -10.776631 0.00050893742 -0.0092964873 0.0085602432 0.0022630564 -10.776631 0 1561200 -10.776631 -10.776631 -0.0017933394 -0.0088792446 0.0069840186 -0.0034847921 -10.776631 0 1561300 -10.776631 -10.776631 0.0012096403 -0.0019097963 0.0036231578 0.0019155594 -10.776631 0 1561394 -10.776631 -10.776631 -3.3431732e-05 -5.8824262e-05 -1.7321785e-05 -2.414915e-05 -10.776631 0 Loop time of 4.49234 on 1 procs for 750 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 = -10.7766083345 -10.7766312499 -10.7766312499 Force two-norm initial, final = 0.0173948 1.92529e-07 Force max component initial, final = 0.0170291 1.55195e-07 Final line search alpha, max atom move = 1 1.55195e-07 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7612 | 3.7612 | 3.7612 | 0.0 | 83.73 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.48 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 3.23 Output | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.48 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.03 Other | | 0.5418 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561394 -10.778575 -10.778575 -3.4601277 0.47810703 -0.07494753 -10.783543 -10.778575 0 1561400 -10.778618 -10.778618 0.012499186 -0.30114043 -0.14964979 0.48828778 -10.778618 0 1561500 -10.778639 -10.778639 0.035137099 0.030231475 0.15565516 -0.080475342 -10.778639 0 1561600 -10.778639 -10.778639 0.011081479 -8.4282256e-05 0.0034097688 0.029918951 -10.778639 0 1561700 -10.778639 -10.778639 0.0054734409 -0.021140357 0.056628497 -0.019067817 -10.778639 0 1561800 -10.778639 -10.778639 -0.020883792 -0.010371231 -0.030133148 -0.022146999 -10.778639 0 1561900 -10.778639 -10.778639 -0.0009878487 -6.5166237e-05 -0.00096932277 -0.0019290571 -10.778639 0 1561945 -10.778639 -10.778639 4.9122591e-06 3.8503111e-05 -7.2153947e-05 4.8387614e-05 -10.778639 0 Loop time of 3.29816 on 1 procs for 551 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 = -10.7785752237 -10.7786391977 -10.7786391977 Force two-norm initial, final = 0.0290804 3.22796e-07 Force max component initial, final = 0.0284497 1.90328e-07 Final line search alpha, max atom move = 1 1.90328e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8025 | 2.8025 | 2.8025 | 0.0 | 84.97 Neigh | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.72 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 3.69 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.3492 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 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 : 1561945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561945 -10.781426 -10.781426 -4.649789 1.2984413 -0.20722526 -15.040583 -10.781426 0 1562000 -10.781545 -10.781545 0.062096149 -0.10083745 0.48644473 -0.19931883 -10.781545 0 1562100 -10.781551 -10.781551 0.11176731 0.21540081 0.15650513 -0.036604015 -10.781551 0 1562200 -10.781551 -10.781551 0.045323799 -0.034581314 0.029627454 0.14092526 -10.781551 0 1562300 -10.781551 -10.781551 0.025025669 0.097900345 0.054270588 -0.077093928 -10.781551 0 1562400 -10.781551 -10.781551 0.0050478544 -0.00055322699 -0.013006933 0.028703723 -10.781551 0 1562500 -10.781551 -10.781551 -0.014756633 -0.01557513 -0.0030505039 -0.025644263 -10.781551 0 1562600 -10.781551 -10.781551 0.0080423069 0.0070550655 0.010301831 0.0067700239 -10.781551 0 1562700 -10.781551 -10.781551 0.00050749994 0.00035710006 0.00036500043 0.00080039934 -10.781551 0 1562800 -10.781551 -10.781551 7.3657398e-05 0.00022756776 -3.0315737e-05 2.3720176e-05 -10.781551 0 1562865 -10.781551 -10.781551 -0.00011279947 -0.00024794197 -0.00023303127 0.00014257483 -10.781551 0 Loop time of 5.57642 on 1 procs for 920 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 = -10.7814255385 -10.7815510855 -10.7815510855 Force two-norm initial, final = 0.0406664 1.01372e-06 Force max component initial, final = 0.0396733 6.53832e-07 Final line search alpha, max atom move = 1 6.53832e-07 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7257 | 4.7257 | 4.7257 | 0.0 | 84.74 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 0.91 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 2.94 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.042679 | 0.042679 | 0.042679 | 0.0 | 0.77 Other | | 0.5933 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 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 : 1562865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562865 -10.785197 -10.785197 -5.6883812 2.2886147 -0.14517715 -19.208581 -10.785197 0 1562900 -10.785387 -10.785387 -2.5604741 -1.1603222 -3.6755015 -2.8455986 -10.785387 0 1563000 -10.785403 -10.785403 -0.42340103 -0.25862481 -0.56733454 -0.44424375 -10.785403 0 1563100 -10.785403 -10.785403 -0.064128265 -0.10953215 0.026316497 -0.10916914 -10.785403 0 1563200 -10.785403 -10.785403 -0.014499145 0.022901499 -0.031516351 -0.034882581 -10.785403 0 1563300 -10.785403 -10.785403 0.023730472 -0.032912499 0.067953576 0.036150339 -10.785403 0 1563400 -10.785403 -10.785403 0.00025038317 0.0017007021 -0.0025319932 0.0015824406 -10.785403 0 1563422 -10.785403 -10.785403 0.00053579665 0.00098013416 0.00023685412 0.00039040166 -10.785403 0 Loop time of 3.39499 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7851966429 -10.7854032376 -10.7854032376 Force two-norm initial, final = 0.0520899 3.54853e-06 Force max component initial, final = 0.0506545 2.58377e-06 Final line search alpha, max atom move = 1 2.58377e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7662 | 2.7662 | 2.7662 | 0.0 | 81.48 Neigh | 0.069671 | 0.069671 | 0.069671 | 0.0 | 2.05 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 3.72 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.03 Other | | 0.4315 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563422 -10.789912 -10.789912 -6.7639258 3.0528397 0.053806306 -23.398423 -10.789912 0 1563500 -10.790211 -10.790211 0.68608986 0.4686267 0.45175193 1.137891 -10.790211 0 1563600 -10.790219 -10.790219 0.2023057 -0.060956955 -0.10495391 0.77282797 -10.790219 0 1563700 -10.79022 -10.79022 -0.075956676 -0.21491711 -0.20466351 0.1917106 -10.79022 0 1563800 -10.790221 -10.790221 0.018157376 0.012395004 0.077548778 -0.035471656 -10.790221 0 1563900 -10.790221 -10.790221 -0.020467244 -0.016154457 -0.025956944 -0.01929033 -10.790221 0 1564000 -10.790221 -10.790221 0.004381956 -0.0020746548 0.00039412542 0.014826397 -10.790221 0 1564100 -10.790221 -10.790221 0.00015971526 0.0001248521 0.00058010892 -0.00022581524 -10.790221 0 1564126 -10.790221 -10.790221 5.9453914e-06 -3.0134601e-05 -4.343423e-05 9.1405005e-05 -10.790221 0 Loop time of 4.2923 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7899120975 -10.7902212694 -10.7902212694 Force two-norm initial, final = 0.0635167 4.62112e-07 Force max component initial, final = 0.0616838 2.40967e-07 Final line search alpha, max atom move = 0.5 1.20483e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5285 | 3.5285 | 3.5285 | 0.0 | 82.21 Neigh | 0.093084 | 0.093084 | 0.093084 | 0.0 | 2.17 Comm | 0.20534 | 0.20534 | 0.20534 | 0.0 | 4.78 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.51 Other | | 0.4433 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564126 -10.795593 -10.795593 -8.1270797 3.156495 0.26753229 -27.805266 -10.795593 0 1564200 -10.796016 -10.796016 -0.046425577 0.27083568 -1.1855073 0.77539487 -10.796016 0 1564300 -10.796024 -10.796024 0.026562854 0.39590902 0.21314485 -0.52936531 -10.796024 0 1564400 -10.796027 -10.796027 0.091474216 -0.26258444 0.64657103 -0.10956394 -10.796027 0 1564500 -10.796031 -10.796031 -0.2485722 -0.19509523 -0.21419268 -0.33642869 -10.796031 0 1564600 -10.796032 -10.796032 -0.0062154283 0.010253781 0.0055794478 -0.034479513 -10.796032 0 1564700 -10.796032 -10.796032 0.0072614498 0.015872691 0.012661098 -0.0067494397 -10.796032 0 1564800 -10.796032 -10.796032 0.014561845 0.0078557007 0.012210592 0.023619242 -10.796032 0 1564900 -10.796032 -10.796032 0.00024716595 -0.00067937468 -0.00015497899 0.0015758515 -10.796032 0 1565000 -10.796032 -10.796032 -5.8823688e-05 1.2892887e-05 -0.0004264353 0.00023707134 -10.796032 0 1565026 -10.796032 -10.796032 5.9575178e-05 3.1575605e-05 -0.00012360037 0.0002707503 -10.796032 0 Loop time of 5.43482 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 = -10.7955930138 -10.7960318028 -10.7960318028 Force two-norm initial, final = 0.075296 1.88314e-06 Force max component initial, final = 0.0732736 7.13503e-07 Final line search alpha, max atom move = 1 7.13503e-07 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3946 | 4.3946 | 4.3946 | 0.0 | 80.86 Neigh | 0.051364 | 0.051364 | 0.051364 | 0.0 | 0.95 Comm | 0.28155 | 0.28155 | 0.28155 | 0.0 | 5.18 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.03 Other | | 0.7052 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565026 -10.802268 -10.802268 -9.6867216 2.6085491 0.44577829 -32.114492 -10.802268 0 1565100 -10.802837 -10.802837 -0.42376641 -0.26053171 -0.094507444 -0.91626009 -10.802837 0 1565200 -10.802854 -10.802854 -0.12825431 -0.32357478 -0.042144645 -0.019043517 -10.802854 0 1565300 -10.802855 -10.802855 -0.14578325 -0.20481531 -0.050170376 -0.18236407 -10.802855 0 1565400 -10.802855 -10.802855 -0.10655606 -0.061129096 -0.14270008 -0.11583901 -10.802855 0 1565500 -10.802856 -10.802856 0.037695782 0.06754723 0.09580874 -0.050268624 -10.802856 0 1565600 -10.802856 -10.802856 0.0041208402 -0.0067562696 0.011845169 0.0072736214 -10.802856 0 1565700 -10.802856 -10.802856 -0.0079634541 -0.0040811858 -0.0076767238 -0.012132453 -10.802856 0 1565800 -10.802856 -10.802856 -0.00049268119 0.00026492765 -0.001159379 -0.00058359225 -10.802856 0 1565900 -10.802856 -10.802856 -0.00011932876 1.039974e-05 -0.00032722849 -4.1157531e-05 -10.802856 0 1565924 -10.802856 -10.802856 -0.00021440613 -0.00055979853 0.00010029043 -0.0001837103 -10.802856 0 Loop time of 5.46516 on 1 procs for 898 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 = -10.8022677643 -10.802855638 -10.802855638 Force two-norm initial, final = 0.0866717 1.72704e-06 Force max component initial, final = 0.0845916 1.47365e-06 Final line search alpha, max atom move = 1 1.47365e-06 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.714 | 4.714 | 4.714 | 0.0 | 86.26 Neigh | 0.13342 | 0.13342 | 0.13342 | 0.0 | 2.44 Comm | 0.1843 | 0.1843 | 0.1843 | 0.0 | 3.37 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.33 Other | | 0.415 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1565924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565924 -10.809928 -10.809928 -10.887352 2.1911325 0.74786844 -35.601057 -10.809928 0 1566000 -10.810642 -10.810642 1.3607508 1.2488132 1.8761237 0.9573155 -10.810642 0 1566100 -10.810649 -10.810649 0.059643629 0.12940358 0.17088772 -0.12136042 -10.810649 0 1566200 -10.810657 -10.810657 0.72083981 1.1641472 0.30399427 0.69437801 -10.810657 0 1566300 -10.810659 -10.810659 0.00013199064 0.0095981611 0.01172022 -0.020922409 -10.810659 0 1566400 -10.810659 -10.810659 -0.0013221801 -0.0012632447 0.0049355396 -0.007638835 -10.810659 0 1566500 -10.810659 -10.810659 -0.0009202918 0.00022828201 0.0033656492 -0.0063548066 -10.810659 0 1566600 -10.810659 -10.810659 -0.00057102616 0.00088554815 -0.00018532214 -0.0024133045 -10.810659 0 1566700 -10.810659 -10.810659 -0.0001544475 -0.00016327696 -0.00016784694 -0.0001322186 -10.810659 0 1566703 -10.810659 -10.810659 -0.0010414246 -0.0022941853 -0.0011300964 0.00030000789 -10.810659 0 Loop time of 4.80519 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 = -10.8099279771 -10.8106586771 -10.8106586771 Force two-norm initial, final = 0.0959532 6.78075e-06 Force max component initial, final = 0.0937267 6.03581e-06 Final line search alpha, max atom move = 1 6.03581e-06 Iterations, force evaluations = 779 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1193 | 4.1193 | 4.1193 | 0.0 | 85.73 Neigh | 0.13317 | 0.13317 | 0.13317 | 0.0 | 2.77 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 3.59 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.03 Other | | 0.3784 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 43 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 : 1566703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566703 -10.818462 -10.818462 -11.862777 1.4515296 1.1451204 -38.184982 -10.818462 0 1566800 -10.819296 -10.819296 0.080767004 0.07679485 0.16822681 -0.0027206473 -10.819296 0 1566900 -10.819311 -10.819311 0.014662274 -0.0012139432 0.026485423 0.018715342 -10.819311 0 1567000 -10.819311 -10.819311 0.0033124936 -0.0052001925 0.0075648715 0.0075728017 -10.819311 0 1567100 -10.819311 -10.819311 0.00055928172 0.00085756847 0.00023906809 0.00058120858 -10.819311 0 1567200 -10.819311 -10.819311 6.4673785e-05 7.8395577e-06 4.3639059e-05 0.00014254274 -10.819311 0 1567300 -10.819311 -10.819311 2.1855882e-05 -1.2163567e-05 6.9291418e-05 8.4397961e-06 -10.819311 0 1567315 -10.819311 -10.819311 -1.900987e-05 5.8663466e-05 -5.1895086e-05 -6.379799e-05 -10.819311 0 Loop time of 3.82554 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 = -10.8184616571 -10.8193110539 -10.8193110539 Force two-norm initial, final = 0.10282 3.55478e-07 Force max component initial, final = 0.100472 1.67875e-07 Final line search alpha, max atom move = 1 1.67875e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1604 | 3.1604 | 3.1604 | 0.0 | 82.61 Neigh | 0.20999 | 0.20999 | 0.20999 | 0.0 | 5.49 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 3.31 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.017543 | 0.017543 | 0.017543 | 0.0 | 0.46 Other | | 0.3109 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1567315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567315 -10.827605 -10.827605 -12.274552 0.42228238 1.8897155 -39.135654 -10.827605 0 1567400 -10.828488 -10.828488 -0.57676751 -1.2435508 -1.1125329 0.62578119 -10.828488 0 1567500 -10.828504 -10.828504 -0.56396989 -0.29920219 -0.53619068 -0.85651679 -10.828504 0 1567600 -10.828505 -10.828505 0.19267822 0.20941092 0.29638123 0.072242523 -10.828505 0 1567700 -10.828505 -10.828505 -0.1639945 -0.088261107 -0.25159724 -0.15212516 -10.828505 0 1567800 -10.828505 -10.828505 -0.01428967 -0.020803106 -0.017660036 -0.0044058694 -10.828505 0 1567900 -10.828505 -10.828505 0.017334857 -0.0092196545 0.032470189 0.028754037 -10.828505 0 1568000 -10.828505 -10.828505 0.00030245166 -7.8822542e-05 0.0011082995 -0.00012212197 -10.828505 0 1568100 -10.828505 -10.828505 -0.00032637585 -0.00046764823 -1.4009446e-05 -0.00049746987 -10.828505 0 1568128 -10.828505 -10.828505 -1.9364295e-05 5.3956763e-05 -3.5411e-05 -7.6638649e-05 -10.828505 0 Loop time of 4.90952 on 1 procs for 813 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 = -10.8276050195 -10.828505097 -10.828505097 Force two-norm initial, final = 0.105399 3.49724e-07 Force max component initial, final = 0.102913 2.01551e-07 Final line search alpha, max atom move = 1 2.01551e-07 Iterations, force evaluations = 813 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4495 | 4.4495 | 4.4495 | 0.0 | 90.63 Neigh | 0.099315 | 0.099315 | 0.099315 | 0.0 | 2.02 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 1.77 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.03 Other | | 0.2718 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 34 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 : 1568128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568128 -10.836837 -10.836837 -11.920569 -1.079421 3.0329255 -37.715211 -10.836837 0 1568200 -10.837645 -10.837645 1.1422862 5.8572641 0.64908074 -3.0794863 -10.837645 0 1568300 -10.837681 -10.837681 -0.014768749 0.025880834 0.093116676 -0.16330376 -10.837681 0 1568400 -10.837681 -10.837681 -0.074732353 -0.090571464 -0.077709375 -0.055916219 -10.837681 0 1568500 -10.837681 -10.837681 0.026017655 -0.011680708 0.033793187 0.055940485 -10.837681 0 1568600 -10.837681 -10.837681 0.00039539072 -7.8014791e-05 0.00097293856 0.00029124839 -10.837681 0 1568700 -10.837681 -10.837681 0.00014767086 0.00055398337 -0.00029143698 0.00018046619 -10.837681 0 1568800 -10.837681 -10.837681 2.3351986e-06 3.8653612e-06 1.232205e-06 1.9080295e-06 -10.837681 0 1568834 -10.837681 -10.837681 3.3886379e-09 2.5132893e-09 1.1652771e-08 -4.0001467e-09 -10.837681 0 Loop time of 4.3672 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8368371591 -10.837681417 -10.837681417 Force two-norm initial, final = 0.101846 1.87315e-09 Force max component initial, final = 0.09912 4.0382e-10 Final line search alpha, max atom move = 0.5 2.0191e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5882 | 3.5882 | 3.5882 | 0.0 | 82.16 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 2.89 Comm | 0.16249 | 0.16249 | 0.16249 | 0.0 | 3.72 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.017764 | 0.017764 | 0.017764 | 0.0 | 0.41 Other | | 0.4724 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1568834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568834 -10.84538 -10.84538 -10.614173 -3.0502315 4.6199457 -33.412234 -10.84538 0 1568900 -10.846034 -10.846034 -0.52035258 0.38975285 -1.159441 -0.79136964 -10.846034 0 1569000 -10.846046 -10.846046 0.051068291 0.013629415 -0.22628371 0.36585917 -10.846046 0 1569100 -10.846048 -10.846048 0.13547641 0.18084334 -0.065375575 0.29096145 -10.846048 0 1569200 -10.846049 -10.846049 0.056412069 0.026822351 -0.027887295 0.17030115 -10.846049 0 1569300 -10.846049 -10.846049 -0.018065313 -0.013247344 0.011300329 -0.052248925 -10.846049 0 1569400 -10.846049 -10.846049 0.038670852 0.0069671252 0.037214349 0.071831081 -10.846049 0 1569500 -10.846049 -10.846049 -0.0078466612 -0.0041238039 -0.003765853 -0.015650327 -10.846049 0 1569600 -10.846049 -10.846049 -0.00063589595 -0.0022904601 -0.00081902247 0.0012017947 -10.846049 0 1569614 -10.846049 -10.846049 -7.8784362e-05 -7.5346684e-05 -4.5353877e-05 -0.00011565252 -10.846049 0 Loop time of 4.79099 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 = -10.845379731 -10.8460487496 -10.8460487496 Force two-norm initial, final = 0.0911336 6.97614e-07 Force max component initial, final = 0.0877651 3.03831e-07 Final line search alpha, max atom move = 1 3.03831e-07 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0665 | 4.0665 | 4.0665 | 0.0 | 84.88 Neigh | 0.10226 | 0.10226 | 0.10226 | 0.0 | 2.13 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 3.00 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.03421 | 0.03421 | 0.03421 | 0.0 | 0.71 Other | | 0.4439 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 39 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 : 1569614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569614 -10.852308 -10.852308 -8.3040872 -5.3319542 6.5275464 -26.107854 -10.852308 0 1569700 -10.852703 -10.852703 -0.24644386 -0.073367744 -0.7123395 0.046375654 -10.852703 0 1569800 -10.852711 -10.852711 -0.069361539 -0.39506113 0.24184252 -0.054866003 -10.852711 0 1569900 -10.852714 -10.852714 -0.17900858 -0.78520718 0.060588345 0.18759308 -10.852714 0 1570000 -10.85272 -10.85272 -0.043696038 -0.038523722 -0.041647281 -0.05091711 -10.85272 0 1570100 -10.852721 -10.852721 -0.0021960886 -0.0055492007 -0.004786525 0.0037474599 -10.852721 0 1570200 -10.852721 -10.852721 -0.010277988 -0.0073510969 -0.0094189166 -0.014063951 -10.852721 0 1570244 -10.852721 -10.852721 -1.0206569e-05 -0.0007887738 -0.00043370796 0.0011918621 -10.852721 0 Loop time of 3.79377 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 = -10.8523078364 -10.8527205941 -10.8527205941 Force two-norm initial, final = 0.0737491 4.3105e-06 Force max component initial, final = 0.0685486 3.12976e-06 Final line search alpha, max atom move = 1 3.12976e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1106 | 3.1106 | 3.1106 | 0.0 | 81.99 Neigh | 0.048183 | 0.048183 | 0.048183 | 0.0 | 1.27 Comm | 0.21885 | 0.21885 | 0.21885 | 0.0 | 5.77 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.041962 | 0.041962 | 0.041962 | 0.0 | 1.11 Other | | 0.374 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1570244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570244 -10.856805 -10.856805 -5.2428636 -7.6533131 8.4055169 -16.480795 -10.856805 0 1570300 -10.856972 -10.856972 0.12681387 0.18532334 0.023982474 0.1711358 -10.856972 0 1570400 -10.856975 -10.856975 -0.016897461 -0.013157077 -0.024939833 -0.012595474 -10.856975 0 1570500 -10.856975 -10.856975 0.003977446 -0.0057474 0.0096491451 0.0080305928 -10.856975 0 1570600 -10.856975 -10.856975 -5.1427671e-05 -0.0004446926 -0.00033057637 0.00062098596 -10.856975 0 1570700 -10.856975 -10.856975 0.00010143528 0.00031309266 0.00043863793 -0.00044742475 -10.856975 0 1570705 -10.856975 -10.856975 3.3436132e-05 -0.00011761909 -5.5429373e-05 0.00027335686 -10.856975 0 Loop time of 2.77489 on 1 procs for 461 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 = -10.8568054705 -10.8569750105 -10.8569750105 Force two-norm initial, final = 0.0535404 8.02488e-07 Force max component initial, final = 0.0432582 7.17565e-07 Final line search alpha, max atom move = 1 7.17565e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2577 | 2.2577 | 2.2577 | 0.0 | 81.36 Neigh | 0.046081 | 0.046081 | 0.046081 | 0.0 | 1.66 Comm | 0.033023 | 0.033023 | 0.033023 | 0.0 | 1.19 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.03 Other | | 0.437 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1570705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570705 -10.858495 -10.858495 -1.8968676 -9.5845727 9.8582173 -5.9642473 -10.858495 0 1570800 -10.858525 -10.858525 0.12832353 0.13310495 0.090324249 0.1615414 -10.858525 0 1570900 -10.858526 -10.858526 -0.26972946 -0.23431186 -0.37394264 -0.20093388 -10.858526 0 1571000 -10.858526 -10.858526 -0.0048166584 -0.0075752833 -0.013557361 0.0066826694 -10.858526 0 1571100 -10.858527 -10.858527 0.00059329606 0.00036217874 -0.00054286923 0.0019605787 -10.858527 0 1571200 -10.858527 -10.858527 -5.1072989e-05 -0.0001635774 -0.00014105073 0.00015140916 -10.858527 0 1571300 -10.858527 -10.858527 -1.6858639e-05 -2.2503507e-05 -1.9583787e-05 -8.4886237e-06 -10.858527 0 1571303 -10.858527 -10.858527 -2.163974e-07 -4.1752023e-07 -4.5180839e-07 2.201364e-07 -10.858527 0 Loop time of 3.55745 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 = -10.8584951432 -10.8585265489 -10.8585265489 Force two-norm initial, final = 0.0395418 2.97325e-09 Force max component initial, final = 0.0258707 1.18529e-09 Final line search alpha, max atom move = 1 1.18529e-09 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0799 | 3.0799 | 3.0799 | 0.0 | 86.58 Neigh | 0.023544 | 0.023544 | 0.023544 | 0.0 | 0.66 Comm | 0.062087 | 0.062087 | 0.062087 | 0.0 | 1.75 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.03 Other | | 0.3906 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1571303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571303 -10.857607 -10.857607 1.2048321 -10.694923 10.603404 3.7060162 -10.857607 0 1571400 -10.857626 -10.857626 0.034864862 -0.016496429 0.027544374 0.09354664 -10.857626 0 1571500 -10.857626 -10.857626 0.0082471663 0.022740285 0.016996045 -0.014994831 -10.857626 0 1571600 -10.857626 -10.857626 0.017674342 0.009637345 0.015955036 0.027430644 -10.857626 0 1571700 -10.857626 -10.857626 0.001550293 0.0010755012 0.00014685437 0.0034285236 -10.857626 0 1571800 -10.857626 -10.857626 -0.00010139798 -0.0001115652 -0.00013566671 -5.6962047e-05 -10.857626 0 1571865 -10.857626 -10.857626 0.00042461275 0.00053563672 0.00067820464 5.9996891e-05 -10.857626 0 Loop time of 3.32835 on 1 procs for 562 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 = -10.8576072844 -10.8576258808 -10.8576258808 Force two-norm initial, final = 0.0407946 2.27807e-06 Force max component initial, final = 0.0280647 1.7793e-06 Final line search alpha, max atom move = 1 1.7793e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.876 | 2.876 | 2.876 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 3.54 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.64 Other | | 0.3129 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571865 -10.859717 -10.859717 -2.7712263 -0.40556294 0.41598364 -8.3240995 -10.859717 0 1571900 -10.859754 -10.859754 -0.12610279 -0.14263528 -0.95909427 0.72342118 -10.859754 0 1572000 -10.859757 -10.859757 0.19374096 -0.01629844 0.18413665 0.41338467 -10.859757 0 1572100 -10.859757 -10.859757 0.017486556 -0.0042135747 -0.0043802475 0.06105349 -10.859757 0 1572200 -10.859757 -10.859757 0.0016548406 -0.00070363984 -0.018849754 0.024517915 -10.859757 0 1572300 -10.859757 -10.859757 -0.0059548794 -0.01061388 -0.0084179569 0.0011671983 -10.859757 0 1572400 -10.859757 -10.859757 -0.012324473 -0.013861724 -0.017672249 -0.0054394464 -10.859757 0 1572500 -10.859757 -10.859757 -0.0058134907 -0.0055111478 -0.0060445356 -0.0058847889 -10.859757 0 1572600 -10.859757 -10.859757 5.455558e-05 0.001064459 -0.0016498267 0.00074903437 -10.859757 0 1572700 -10.859757 -10.859757 -2.7168187e-07 0.0010740897 0.0010418118 -0.0021167166 -10.859757 0 1572800 -10.859757 -10.859757 1.6928418e-05 -0.0013119325 0.0018788375 -0.00051611976 -10.859757 0 1572837 -10.859757 -10.859757 -1.1322818e-05 3.8592127e-05 -5.0556484e-05 -2.2004095e-05 -10.859757 0 Loop time of 5.74102 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 = -10.8597166067 -10.8597572612 -10.8597572612 Force two-norm initial, final = 0.0224949 3.17501e-07 Force max component initial, final = 0.0218442 1.32653e-07 Final line search alpha, max atom move = 1 1.32653e-07 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0865 | 5.0865 | 5.0865 | 0.0 | 88.60 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 1.94 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.03 Other | | 0.5397 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572837 -10.857336 -10.857336 3.1574932 -11.270224 11.202641 9.5400626 -10.857336 0 1572900 -10.857394 -10.857394 0.011921894 0.23424023 0.05632497 -0.25479952 -10.857394 0 1573000 -10.857396 -10.857396 0.078944123 0.026539365 -0.053939812 0.26423282 -10.857396 0 1573100 -10.857396 -10.857396 0.029740257 -0.073934763 0.09673701 0.066418523 -10.857396 0 1573200 -10.857396 -10.857396 -0.036894757 -0.27036972 0.0020562766 0.15762917 -10.857396 0 1573300 -10.857396 -10.857396 0.00016343956 0.0052699503 -0.0043779233 -0.00040170824 -10.857396 0 1573400 -10.857396 -10.857396 -0.0019340267 -0.0035678735 -0.00036724808 -0.0018669585 -10.857396 0 1573411 -10.857396 -10.857396 -5.695583e-05 2.5536995e-05 -0.00018292889 -1.3475594e-05 -10.857396 0 Loop time of 3.44227 on 1 procs for 574 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 = -10.8573363416 -10.8573960778 -10.8573960778 Force two-norm initial, final = 0.049004 5.97346e-07 Force max component initial, final = 0.0295727 4.79935e-07 Final line search alpha, max atom move = 1 4.79935e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9314 | 2.9314 | 2.9314 | 0.0 | 85.16 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 0.54 Comm | 0.097968 | 0.097968 | 0.097968 | 0.0 | 2.85 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.03 Other | | 0.3929 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1573411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573411 -10.853827 -10.853827 4.4189087 -11.231382 10.487516 14.000592 -10.853827 0 1573500 -10.853941 -10.853941 0.1307475 0.19144465 0.24958501 -0.04878715 -10.853941 0 1573600 -10.853941 -10.853941 -0.0036151227 -0.0067556637 -0.0053473611 0.0012576568 -10.853941 0 1573700 -10.853941 -10.853941 0.0011835725 0.0016973359 0.0012954077 0.00055797378 -10.853941 0 1573766 -10.853941 -10.853941 -8.0225128e-09 1.2134868e-06 -7.7942123e-07 -4.581331e-07 -10.853941 0 Loop time of 2.14392 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.853827167 -10.8539411534 -10.8539411534 Force two-norm initial, final = 0.0552373 4.66242e-08 Force max component initial, final = 0.0367409 8.87075e-09 Final line search alpha, max atom move = 0.5 4.43538e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 86.89 Neigh | 0.0044849 | 0.0044849 | 0.0044849 | 0.0 | 0.21 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 4.98 Output | 0.020479 | 0.020479 | 0.020479 | 0.0 | 0.96 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.03 Other | | 0.1486 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1573766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573766 -10.850042 -10.850042 4.7226992 -10.363427 9.1460185 15.385506 -10.850042 0 1573800 -10.850168 -10.850168 -0.32985071 -0.46564423 -0.56464602 0.040738117 -10.850168 0 1573900 -10.850175 -10.850175 -0.17247443 -0.24660063 -0.17972367 -0.091098976 -10.850175 0 1574000 -10.850176 -10.850176 0.20794755 0.19452749 0.42576726 0.0035479085 -10.850176 0 1574100 -10.850176 -10.850176 0.032378162 0.065070432 0.080119921 -0.048055869 -10.850176 0 1574200 -10.850177 -10.850177 0.12386115 0.14066094 0.16221742 0.06870509 -10.850177 0 1574300 -10.850177 -10.850177 0.0032082905 0.0058856711 -0.002081791 0.0058209913 -10.850177 0 1574400 -10.850177 -10.850177 -0.0023461235 -0.003172369 -0.006922795 0.0030567935 -10.850177 0 1574500 -10.850177 -10.850177 0.0015187153 0.002703226 0.0018733295 -2.0409758e-05 -10.850177 0 1574551 -10.850177 -10.850177 0.00011735656 0.00044955317 -2.6447499e-05 -7.1035978e-05 -10.850177 0 Loop time of 4.73771 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8500423608 -10.8501766084 -10.8501766084 Force two-norm initial, final = 0.0551133 1.38181e-06 Force max component initial, final = 0.0403811 1.18036e-06 Final line search alpha, max atom move = 1 1.18036e-06 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1896 | 4.1896 | 4.1896 | 0.0 | 88.43 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 0.53 Comm | 0.19146 | 0.19146 | 0.19146 | 0.0 | 4.04 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.03 Other | | 0.3295 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1574551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574551 -10.846579 -10.846579 4.5448041 -8.3882304 7.4803526 14.54229 -10.846579 0 1574600 -10.846691 -10.846691 -0.43583705 -0.41952321 -0.024343818 -0.86364411 -10.846691 0 1574700 -10.846694 -10.846694 -0.17680774 0.3210024 -0.37140969 -0.48001593 -10.846694 0 1574800 -10.846696 -10.846696 0.14270529 0.21143372 -0.047146202 0.26382836 -10.846696 0 1574900 -10.846697 -10.846697 0.068737371 -0.12200605 0.28435754 0.043860615 -10.846697 0 1575000 -10.846698 -10.846698 -0.011294794 -0.022016241 -0.0066346562 -0.0052334841 -10.846698 0 1575100 -10.846698 -10.846698 -0.0017083697 -0.002411561 -0.0011263656 -0.0015871825 -10.846698 0 1575116 -10.846698 -10.846698 -0.00024486139 -0.00027385271 -0.00016009784 -0.00030063362 -10.846698 0 Loop time of 3.41681 on 1 procs for 565 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 = -10.8465786336 -10.8466977309 -10.8466977309 Force two-norm initial, final = 0.0490805 1.37533e-06 Force max component initial, final = 0.0381742 7.89123e-07 Final line search alpha, max atom move = 1 7.89123e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9381 | 2.9381 | 2.9381 | 0.0 | 85.99 Neigh | 0.0043118 | 0.0043118 | 0.0043118 | 0.0 | 0.13 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 3.46 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.03 Other | | 0.3547 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575116 -10.843806 -10.843806 4.0205603 -5.8306427 5.6833288 12.208995 -10.843806 0 1575200 -10.843883 -10.843883 -0.37436815 -0.61038231 0.17414176 -0.6868639 -10.843883 0 1575300 -10.843888 -10.843888 -0.18872828 -0.17289249 0.099865912 -0.49315827 -10.843888 0 1575400 -10.843889 -10.843889 -0.06439103 -0.083031094 0.09391782 -0.20405982 -10.843889 0 1575500 -10.84389 -10.84389 0.0021444244 -0.010259005 -0.0048727173 0.021564996 -10.84389 0 1575600 -10.84389 -10.84389 0.055892296 0.061545062 0.069663178 0.036468647 -10.84389 0 1575700 -10.84389 -10.84389 -0.0046708853 -0.002318052 -0.0044689845 -0.0072256195 -10.84389 0 1575800 -10.84389 -10.84389 0.00014440175 -0.00012055692 6.0169198e-05 0.00049359296 -10.84389 0 1575842 -10.84389 -10.84389 1.9330707e-06 2.6407384e-06 3.9913788e-07 2.7593359e-06 -10.84389 0 Loop time of 4.36501 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438061637 -10.8438898403 -10.8438898403 Force two-norm initial, final = 0.039261 1.67916e-07 Force max component initial, final = 0.0320544 3.76227e-08 Final line search alpha, max atom move = 0.5 1.88113e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7493 | 3.7493 | 3.7493 | 0.0 | 85.89 Neigh | 0.024783 | 0.024783 | 0.024783 | 0.0 | 0.57 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 4.24 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.03 Other | | 0.4042 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1575842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575842 -10.841922 -10.841922 3.1400174 -3.265613 3.8564921 8.8291733 -10.841922 0 1575900 -10.841963 -10.841963 0.51759304 0.74600984 0.47489626 0.33187302 -10.841963 0 1576000 -10.841966 -10.841966 -0.44840605 -0.63974864 -0.40427862 -0.30119089 -10.841966 0 1576100 -10.841967 -10.841967 0.055769034 0.1170412 0.062376239 -0.012110341 -10.841967 0 1576200 -10.841967 -10.841967 -0.026647443 -0.02519781 -0.026666106 -0.028078413 -10.841967 0 1576300 -10.841967 -10.841967 -0.010860205 0.014749486 0.012455692 -0.059785793 -10.841967 0 1576400 -10.841967 -10.841967 0.0048807774 0.012320641 0.010015817 -0.0076941266 -10.841967 0 1576500 -10.841967 -10.841967 0.010297571 0.0087190776 0.0096109587 0.012562676 -10.841967 0 1576600 -10.841967 -10.841967 -0.00015594492 -0.00023636868 -0.0002422466 1.0780526e-05 -10.841967 0 1576700 -10.841967 -10.841967 -2.0158075e-05 6.0973486e-05 -6.4576438e-05 -5.6871274e-05 -10.841967 0 1576716 -10.841967 -10.841967 -0.00013097055 -0.00013290776 -0.00016631516 -9.3688714e-05 -10.841967 0 Loop time of 5.28975 on 1 procs for 874 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 = -10.8419224496 -10.8419666793 -10.8419666793 Force two-norm initial, final = 0.0272687 6.39451e-07 Force max component initial, final = 0.0231842 4.36757e-07 Final line search alpha, max atom move = 1 4.36757e-07 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4445 | 4.4445 | 4.4445 | 0.0 | 84.02 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.37 Comm | 0.27163 | 0.27163 | 0.27163 | 0.0 | 5.14 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.42 Other | | 0.5316 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1576716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576716 -10.841008 -10.841008 1.8253249 -1.2250248 2.0334347 4.6675649 -10.841008 0 1576800 -10.841022 -10.841022 -0.03875069 -0.077463042 -0.032838791 -0.0059502379 -10.841022 0 1576900 -10.841022 -10.841022 0.015455081 0.015311211 0.032720877 -0.0016668456 -10.841022 0 1577000 -10.841022 -10.841022 -0.00017629547 -0.00014947718 -0.00027035356 -0.00010905565 -10.841022 0 1577071 -10.841022 -10.841022 -7.1732179e-08 -3.0789099e-07 2.0217172e-08 7.2477282e-08 -10.841022 0 Loop time of 2.16758 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8410081214 -10.8410217176 -10.8410217176 Force two-norm initial, final = 0.0140871 8.04176e-08 Force max component initial, final = 0.0122578 1.62561e-08 Final line search alpha, max atom move = 0.5 8.12805e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9012 | 1.9012 | 1.9012 | 0.0 | 87.71 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 1.04 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 1.34 Output | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.95 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.1936 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1577071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577071 -10.841073 -10.841073 0.082998818 -0.10596234 0.18842471 0.16653409 -10.841073 0 1577100 -10.841074 -10.841074 -0.13663325 -0.18750983 -0.053506669 -0.16888325 -10.841074 0 1577200 -10.841074 -10.841074 0.030200139 0.01353779 0.02155419 0.055508437 -10.841074 0 1577300 -10.841074 -10.841074 0.0072993514 0.015798161 0.013672506 -0.007572613 -10.841074 0 1577400 -10.841074 -10.841074 -0.0040321919 -0.0016880189 -0.0032803401 -0.0071282167 -10.841074 0 1577500 -10.841074 -10.841074 0.0040315779 -0.0011614198 0.010185192 0.003070961 -10.841074 0 1577600 -10.841074 -10.841074 0.00072226101 0.0014121898 2.0817395e-05 0.00073377584 -10.841074 0 1577682 -10.841074 -10.841074 0.00022930181 0.00052955482 -6.2514859e-05 0.00022086547 -10.841074 0 Loop time of 3.6551 on 1 procs for 611 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 = -10.841073349 -10.8410742728 -10.8410742728 Force two-norm initial, final = 0.00108208 1.68008e-06 Force max component initial, final = 0.000494866 1.39079e-06 Final line search alpha, max atom move = 1 1.39079e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1996 | 3.1996 | 3.1996 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082576 | 0.082576 | 0.082576 | 0.0 | 2.26 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.48 Other | | 0.3553 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577682 -10.842094 -10.842094 -1.6135 0.89003602 -1.6307941 -4.0997418 -10.842094 0 1577700 -10.842102 -10.842102 0.0841594 0.0618357 0.12313712 0.067505375 -10.842102 0 1577800 -10.842103 -10.842103 0.0071406973 0.0016183973 -0.0061316455 0.02593534 -10.842103 0 1577900 -10.842103 -10.842103 0.0031544525 0.002331004 0.010638003 -0.0035056498 -10.842103 0 1578000 -10.842103 -10.842103 -5.917163e-05 0.00015366115 -0.00018265208 -0.00014852396 -10.842103 0 1578037 -10.842103 -10.842103 -1.6342213e-08 1.3842021e-07 3.9673389e-07 -5.8418073e-07 -10.842103 0 Loop time of 2.14481 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8420936686 -10.8421033247 -10.8421033247 Force two-norm initial, final = 0.0120815 7.05872e-08 Force max component initial, final = 0.0107673 1.42592e-08 Final line search alpha, max atom move = 0.5 7.12958e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 86.48 Neigh | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.10 Comm | 0.073702 | 0.073702 | 0.073702 | 0.0 | 3.44 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.2133 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1578037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578037 -10.84402 -10.84402 -2.7733491 2.809617 -3.3448044 -7.78486 -10.84402 0 1578100 -10.844053 -10.844053 -0.12915616 0.24455654 -0.12886104 -0.50316399 -10.844053 0 1578200 -10.844054 -10.844054 0.0036006712 2.6499766e-05 -0.16807831 0.17885383 -10.844054 0 1578300 -10.844055 -10.844055 -0.020556781 0.035860812 0.083260675 -0.18079183 -10.844055 0 1578400 -10.844055 -10.844055 -0.0061434211 -0.0030775517 -0.0062509296 -0.0091017822 -10.844055 0 1578500 -10.844055 -10.844055 0.00077396049 0.00083609993 -0.002737229 0.0042230105 -10.844055 0 1578600 -10.844055 -10.844055 0.0011342814 0.0015288967 0.00072833741 0.0011456102 -10.844055 0 1578677 -10.844055 -10.844055 0.00037575197 0.00060304136 -0.00011948709 0.00064370163 -10.844055 0 Loop time of 3.88252 on 1 procs for 640 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 = -10.8440196478 -10.8440548823 -10.8440548823 Force two-norm initial, final = 0.0239272 2.44697e-06 Force max component initial, final = 0.0204445 1.69052e-06 Final line search alpha, max atom move = 1 1.69052e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3582 | 3.3582 | 3.3582 | 0.0 | 86.49 Neigh | 0.047296 | 0.047296 | 0.047296 | 0.0 | 1.22 Comm | 0.084226 | 0.084226 | 0.084226 | 0.0 | 2.17 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.03 Other | | 0.3914 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1578677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578677 -10.846753 -10.846753 -3.6148554 5.0803807 -4.996845 -10.928102 -10.846753 0 1578700 -10.846817 -10.846817 0.16705432 0.76072509 -0.5860022 0.32644006 -10.846817 0 1578800 -10.846821 -10.846821 -0.20042008 -0.58060356 0.021809628 -0.042466292 -10.846821 0 1578900 -10.846823 -10.846823 -0.021924141 -0.13293841 0.15329461 -0.086128626 -10.846823 0 1579000 -10.846823 -10.846823 0.10803089 0.14798465 0.20615234 -0.030044315 -10.846823 0 1579100 -10.846824 -10.846824 -0.018474979 -0.0236404 -0.0187925 -0.012992036 -10.846824 0 1579200 -10.846824 -10.846824 -0.0049374303 0.0048445776 -0.0053079541 -0.014348914 -10.846824 0 1579300 -10.846824 -10.846824 0.00080820989 -0.00043501772 -0.00079662278 0.0036562702 -10.846824 0 1579383 -10.846824 -10.846824 -5.4828098e-07 -7.3716116e-07 -5.4654071e-07 -3.6114106e-07 -10.846824 0 Loop time of 4.24259 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8467530744 -10.8468238486 -10.8468238486 Force two-norm initial, final = 0.0349182 4.24882e-08 Force max component initial, final = 0.0286963 1.01283e-08 Final line search alpha, max atom move = 0.5 5.06413e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6106 | 3.6106 | 3.6106 | 0.0 | 85.10 Neigh | 0.044007 | 0.044007 | 0.044007 | 0.0 | 1.04 Comm | 0.16386 | 0.16386 | 0.16386 | 0.0 | 3.86 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.03 Other | | 0.4225 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1579383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579383 -10.85012 -10.85012 -4.2327198 7.286136 -6.6066932 -13.377602 -10.85012 0 1579400 -10.850214 -10.850214 -0.80104273 -1.0832586 -0.8433884 -0.47648117 -10.850214 0 1579500 -10.850225 -10.850225 -0.28810302 -0.14521271 -0.062951806 -0.65614455 -10.850225 0 1579600 -10.850226 -10.850226 -0.075019454 -0.15746206 0.022548636 -0.090144936 -10.850226 0 1579700 -10.850226 -10.850226 -0.141507 -0.1158509 -0.034453715 -0.27421638 -10.850226 0 1579800 -10.850227 -10.850227 -0.028129937 -0.0061704268 -0.0092933802 -0.068926005 -10.850227 0 1579900 -10.850227 -10.850227 0.0089586454 0.0065014934 0.0067612969 0.013613146 -10.850227 0 1580000 -10.850227 -10.850227 -0.0069972096 -0.0069098748 -0.0068884836 -0.0071932705 -10.850227 0 1580100 -10.850227 -10.850227 0.0007286063 -7.6831235e-05 0.0052467682 -0.002984118 -10.850227 0 1580200 -10.850227 -10.850227 0.0013962742 0.0018974727 0.0013326123 0.00095873749 -10.850227 0 1580242 -10.850227 -10.850227 0.00030778858 0.00038634141 0.00079365583 -0.00025663148 -10.850227 0 Loop time of 5.19747 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8501200898 -10.8502270511 -10.8502270511 Force two-norm initial, final = 0.044364 2.50697e-06 Force max component initial, final = 0.0351239 2.08366e-06 Final line search alpha, max atom move = 1 2.08366e-06 Iterations, force evaluations = 859 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3227 | 4.3227 | 4.3227 | 0.0 | 83.17 Neigh | 0.044094 | 0.044094 | 0.044094 | 0.0 | 0.85 Comm | 0.2795 | 0.2795 | 0.2795 | 0.0 | 5.38 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.03 Other | | 0.5492 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1580242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580242 -10.853826 -10.853826 -4.5859482 9.0902083 -8.1459668 -14.702086 -10.853826 0 1580300 -10.853952 -10.853952 -0.57072794 -1.0497636 -0.93488721 0.27246696 -10.853952 0 1580400 -10.853955 -10.853955 0.097822264 -0.044975896 0.073912418 0.26453027 -10.853955 0 1580500 -10.853955 -10.853955 -0.027452826 0.040947113 0.11533488 -0.23864047 -10.853955 0 1580600 -10.853955 -10.853955 -0.022895703 0.046855114 -0.099098234 -0.016443989 -10.853955 0 1580700 -10.853955 -10.853955 -0.0017578282 -0.00057154679 -0.0041837674 -0.00051817034 -10.853955 0 1580800 -10.853955 -10.853955 0.0087085659 0.010133086 0.0099463948 0.0060462169 -10.853955 0 1580900 -10.853955 -10.853955 -0.00021286405 -0.00035198327 0.00011764856 -0.00040425745 -10.853955 0 1580952 -10.853955 -10.853955 -5.056508e-08 6.2122919e-08 -4.2204126e-07 2.082231e-07 -10.853955 0 Loop time of 4.28639 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.853826005 -10.8539553168 -10.8539553168 Force two-norm initial, final = 0.0509516 6.95969e-08 Force max component initial, final = 0.0385953 1.44078e-08 Final line search alpha, max atom move = 0.5 7.20389e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6552 | 3.6552 | 3.6552 | 0.0 | 85.28 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 0.89 Comm | 0.14378 | 0.14378 | 0.14378 | 0.0 | 3.35 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.03 Other | | 0.4476 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1580952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580952 -10.85739 -10.85739 -4.4820367 10.147187 -9.5162373 -14.07706 -10.85739 0 1581000 -10.857506 -10.857506 -0.029736034 -0.0042905931 0.056909249 -0.14182676 -10.857506 0 1581100 -10.857509 -10.857509 -0.09752078 -0.1260483 -0.10122819 -0.065285858 -10.857509 0 1581200 -10.857509 -10.857509 -0.010611843 0.0012552594 0.10453828 -0.13762907 -10.857509 0 1581300 -10.85751 -10.85751 0.038104188 0.1404567 0.04082706 -0.066971196 -10.85751 0 1581400 -10.85751 -10.85751 -0.018455151 -0.031118762 -0.037007807 0.012761117 -10.85751 0 1581500 -10.85751 -10.85751 -0.0072650551 0.025878528 0.0075040605 -0.055177754 -10.85751 0 1581600 -10.85751 -10.85751 0.0033812037 0.0041172645 0.0052663676 0.00075997903 -10.85751 0 1581700 -10.85751 -10.85751 0.0024549246 0.00079174742 0.00086883346 0.0057041929 -10.85751 0 1581800 -10.85751 -10.85751 4.8879765e-06 -0.00018728242 -0.00018708017 0.00038902652 -10.85751 0 1581900 -10.85751 -10.85751 -3.3351775e-05 -3.9701279e-05 -4.2072917e-05 -1.828113e-05 -10.85751 0 1582000 -10.85751 -10.85751 -3.6997918e-06 -2.3517497e-06 -2.6991985e-06 -6.0484271e-06 -10.85751 0 1582100 -10.85751 -10.85751 6.8475657e-08 6.3284125e-08 1.1589835e-07 2.6244494e-08 -10.85751 0 1582104 -10.85751 -10.85751 4.5309185e-08 -6.2772364e-08 8.2229343e-08 1.1647058e-07 -10.85751 0 Loop time of 6.94419 on 1 procs for 1152 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 = -10.8573902535 -10.8575101294 -10.8575101294 Force two-norm initial, final = 0.0526367 5.0885e-10 Force max component initial, final = 0.0369483 3.05727e-10 Final line search alpha, max atom move = 1 3.05727e-10 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9791 | 5.9791 | 5.9791 | 0.0 | 86.10 Neigh | 0.0053811 | 0.0053811 | 0.0053811 | 0.0 | 0.08 Comm | 0.29426 | 0.29426 | 0.29426 | 0.0 | 4.24 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.30 Modify | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.03 Other | | 0.6423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1582104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582104 -10.8601 -10.8601 -3.5434564 10.516635 -10.516881 -10.630124 -10.8601 0 1582200 -10.860172 -10.860172 0.68007184 0.87333098 0.75436497 0.41251957 -10.860172 0 1582300 -10.860173 -10.860173 0.069201969 0.28763178 -0.060297858 -0.019728018 -10.860173 0 1582400 -10.860173 -10.860173 -0.00192788 0.004579591 -0.04294462 0.032581389 -10.860173 0 1582500 -10.860173 -10.860173 -0.0055788915 0.015104867 -0.00755196 -0.024289581 -10.860173 0 1582600 -10.860173 -10.860173 0.0051477828 0.0060312381 0.0013673577 0.0080447524 -10.860173 0 1582700 -10.860173 -10.860173 -0.0013504514 -0.0014618997 -0.0017786731 -0.00081078131 -10.860173 0 1582800 -10.860173 -10.860173 3.0374372e-05 7.6545287e-05 6.2328119e-05 -4.7750291e-05 -10.860173 0 1582900 -10.860173 -10.860173 7.4309128e-06 2.454538e-06 2.1072306e-05 -1.2341057e-06 -10.860173 0 1583000 -10.860173 -10.860173 -9.1625085e-06 -6.6147231e-06 -1.2216585e-05 -8.6562179e-06 -10.860173 0 1583100 -10.860173 -10.860173 3.257919e-06 3.2155283e-06 -9.6993197e-07 7.5281608e-06 -10.860173 0 1583185 -10.860173 -10.860173 -5.925597e-07 -9.6729861e-07 -9.8219132e-07 1.7181084e-07 -10.860173 0 Loop time of 6.50772 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8601002615 -10.8601732798 -10.8601732798 Force two-norm initial, final = 0.048412 3.73376e-09 Force max component initial, final = 0.0278967 2.57783e-09 Final line search alpha, max atom move = 1 2.57783e-09 Iterations, force evaluations = 1081 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7056 | 5.7056 | 5.7056 | 0.0 | 87.67 Neigh | 0.041281 | 0.041281 | 0.041281 | 0.0 | 0.63 Comm | 0.23427 | 0.23427 | 0.23427 | 0.0 | 3.60 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.042953 | 0.042953 | 0.042953 | 0.0 | 0.66 Other | | 0.4833 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 8 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583185 -10.861101 -10.861101 -1.2734606 10.894869 -10.890969 -3.8242811 -10.861101 0 1583200 -10.861119 -10.861119 0.092869627 0.17719245 0.086149378 0.015267057 -10.861119 0 1583300 -10.86112 -10.86112 0.030462288 0.031324511 0.02132666 0.038735692 -10.86112 0 1583400 -10.86112 -10.86112 0.057743897 0.12693023 0.02525164 0.021049824 -10.86112 0 1583500 -10.86112 -10.86112 0.026030401 0.025885435 0.020327916 0.031877853 -10.86112 0 1583600 -10.861121 -10.861121 -0.005772501 0.0015010043 -0.00451972 -0.014298787 -10.861121 0 1583700 -10.861121 -10.861121 -0.0043318252 0.0019967707 -0.015980742 0.00098849576 -10.861121 0 1583800 -10.861121 -10.861121 -0.00072459075 0.00082800606 -0.0024440999 -0.00055767844 -10.861121 0 1583849 -10.861121 -10.861121 0.00090523568 0.001834497 0.00052136153 0.00035984846 -10.861121 0 Loop time of 4.00614 on 1 procs for 664 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 = -10.861101019 -10.8611205224 -10.8611205224 Force two-norm initial, final = 0.0417397 5.11603e-06 Force max component initial, final = 0.028588 4.81212e-06 Final line search alpha, max atom move = 1 4.81212e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3897 | 3.3897 | 3.3897 | 0.0 | 84.61 Neigh | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.54 Comm | 0.22353 | 0.22353 | 0.22353 | 0.0 | 5.58 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.03 Other | | 0.3699 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1583849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583849 -10.859624 -10.859624 2.054656 10.647834 -10.55096 6.0670941 -10.859624 0 1583900 -10.859656 -10.859656 0.048349584 0.23855275 -0.090836707 -0.0026672892 -10.859656 0 1584000 -10.859656 -10.859656 0.015432959 0.035208558 0.0080589325 0.0030313878 -10.859656 0 1584100 -10.859657 -10.859657 0.018917583 0.006170073 0.044273715 0.0063089616 -10.859657 0 1584200 -10.859657 -10.859657 0.0065102213 0.004925855 0.0083429982 0.0062618108 -10.859657 0 1584300 -10.859657 -10.859657 -0.00073761348 0.01735609 -0.019302634 -0.00026629683 -10.859657 0 1584400 -10.859657 -10.859657 -0.001336506 -0.0044529064 0.0017407493 -0.001297361 -10.859657 0 1584474 -10.859657 -10.859657 -0.0001810874 -0.00052837557 0.00010475704 -0.00011964367 -10.859657 0 Loop time of 3.7937 on 1 procs for 625 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 = -10.8596240922 -10.8596566806 -10.8596566806 Force two-norm initial, final = 0.0426351 1.57302e-06 Force max component initial, final = 0.0279385 1.38615e-06 Final line search alpha, max atom move = 1 1.38615e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2823 | 3.2823 | 3.2823 | 0.0 | 86.52 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 0.64 Comm | 0.21836 | 0.21836 | 0.21836 | 0.0 | 5.76 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.54 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.03 Other | | 0.2469 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584474 -10.855301 -10.855301 5.8685625 9.3164459 -9.5772396 17.866481 -10.855301 0 1584500 -10.855464 -10.855464 0.57755701 -0.39935475 1.6146821 0.51734367 -10.855464 0 1584600 -10.85548 -10.85548 0.008373293 -0.051325027 0.095630126 -0.01918522 -10.85548 0 1584700 -10.855481 -10.855481 -0.0022509312 -0.031592657 -0.013098682 0.037938546 -10.855481 0 1584800 -10.855481 -10.855481 0.0015538849 0.0043305223 0.0031784339 -0.0028473014 -10.855481 0 1584900 -10.855481 -10.855481 -0.00033256855 -0.00055560677 -0.00027097905 -0.00017111982 -10.855481 0 1585000 -10.855481 -10.855481 1.8342344e-05 5.0956938e-05 1.6259835e-05 -1.218974e-05 -10.855481 0 1585100 -10.855481 -10.855481 3.8600726e-06 2.2468164e-05 -2.3104815e-05 1.221687e-05 -10.855481 0 1585180 -10.855481 -10.855481 -7.4695803e-09 4.5788509e-08 2.3440096e-08 -9.1637346e-08 -10.855481 0 Loop time of 4.26526 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8553005114 -10.8554808413 -10.8554808413 Force two-norm initial, final = 0.0595755 1.50174e-08 Force max component initial, final = 0.0468825 3.961e-09 Final line search alpha, max atom move = 0.5 1.9805e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6477 | 3.6477 | 3.6477 | 0.0 | 85.52 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 0.58 Comm | 0.14365 | 0.14365 | 0.14365 | 0.0 | 3.37 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.03 Other | | 0.4475 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1585180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585180 -10.848385 -10.848385 9.5579029 7.1348764 -7.959081 29.497913 -10.848385 0 1585200 -10.848782 -10.848782 -0.86145281 -1.2852316 -1.0238612 -0.27526564 -10.848782 0 1585300 -10.848827 -10.848827 -0.54595975 -0.50526999 -0.40675748 -0.72585179 -10.848827 0 1585400 -10.848832 -10.848832 0.12102497 0.27869906 0.12199536 -0.037619519 -10.848832 0 1585500 -10.848834 -10.848834 0.0081149483 0.058491967 -0.4098501 0.37570298 -10.848834 0 1585600 -10.848836 -10.848836 0.0056813194 -0.0013028622 0.013149077 0.0051977435 -10.848836 0 1585700 -10.848836 -10.848836 0.0032001351 0.0072535994 0.005907923 -0.0035611171 -10.848836 0 1585765 -10.848836 -10.848836 -0.00022257306 -0.00034037519 -0.00040052824 7.3184244e-05 -10.848836 0 Loop time of 3.53413 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8483845489 -10.8488363458 -10.8488363458 Force two-norm initial, final = 0.0842767 1.40408e-06 Force max component initial, final = 0.0774187 1.05171e-06 Final line search alpha, max atom move = 1 1.05171e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9978 | 2.9978 | 2.9978 | 0.0 | 84.82 Neigh | 0.067617 | 0.067617 | 0.067617 | 0.0 | 1.91 Comm | 0.17605 | 0.17605 | 0.17605 | 0.0 | 4.98 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.03 Other | | 0.2912 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1585765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585765 -10.839655 -10.839655 12.318611 4.3840844 -6.1400367 38.711785 -10.839655 0 1585800 -10.840359 -10.840359 -0.04662714 -0.024684153 -0.55171332 0.43651606 -10.840359 0 1585900 -10.840397 -10.840397 0.014841489 -0.036682103 -0.21559504 0.29680161 -10.840397 0 1586000 -10.840398 -10.840398 -0.13658317 0.039324899 -0.18387804 -0.26519637 -10.840398 0 1586100 -10.840398 -10.840398 -0.060683929 0.052624251 -0.18117976 -0.053496282 -10.840398 0 1586200 -10.840398 -10.840398 -0.012136719 -0.019211287 -0.00010358754 -0.017095284 -10.840398 0 1586300 -10.840398 -10.840398 0.00014320139 0.00021020172 4.5811822e-05 0.00017359064 -10.840398 0 1586400 -10.840398 -10.840398 -9.7234559e-05 -0.00012530357 -2.6320478e-05 -0.00014007963 -10.840398 0 1586463 -10.840398 -10.840398 1.6285283e-07 -2.0430646e-06 -5.3229057e-07 3.0639136e-06 -10.840398 0 Loop time of 4.30252 on 1 procs for 698 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 = -10.8396549691 -10.8403982034 -10.8403982034 Force two-norm initial, final = 0.106145 1.37848e-08 Force max component initial, final = 0.101633 8.04275e-09 Final line search alpha, max atom move = 1 8.04275e-09 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6934 | 3.6934 | 3.6934 | 0.0 | 85.84 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 1.15 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 2.40 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.4549 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586463 -10.830061 -10.830061 13.95498 1.7054117 -4.459986 44.619516 -10.830061 0 1586500 -10.830968 -10.830968 -1.9156778 -1.1970902 -4.0177473 -0.53219586 -10.830968 0 1586600 -10.831013 -10.831013 -0.055143579 -0.083272612 0.028046343 -0.11020447 -10.831013 0 1586700 -10.831013 -10.831013 -0.023607391 -0.014813112 -0.10111293 0.045103865 -10.831013 0 1586800 -10.831013 -10.831013 0.0041577003 0.026591985 0.012349949 -0.026468833 -10.831013 0 1586900 -10.831013 -10.831013 0.0015931104 0.0016173222 0.0045471245 -0.0013851154 -10.831013 0 1586964 -10.831013 -10.831013 -0.00010880586 -0.00012728377 -9.916846e-05 -9.9965333e-05 -10.831013 0 Loop time of 3.12746 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 = -10.8300612207 -10.8310133616 -10.8310133616 Force two-norm initial, final = 0.120815 6.32036e-07 Force max component initial, final = 0.117193 3.34519e-07 Final line search alpha, max atom move = 1 3.34519e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6706 | 2.6706 | 2.6706 | 0.0 | 85.39 Neigh | 0.092735 | 0.092735 | 0.092735 | 0.0 | 2.97 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 5.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.03 Other | | 0.189 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1586964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586964 -10.820439 -10.820439 14.675618 -0.29374627 -3.0138958 47.334495 -10.820439 0 1587000 -10.821416 -10.821416 1.7535458 5.0748575 -1.522077 1.7078568 -10.821416 0 1587100 -10.821476 -10.821476 0.2277771 -0.05805474 0.43668324 0.3047028 -10.821476 0 1587200 -10.821476 -10.821476 -0.17851708 -0.16289655 -0.36603171 -0.0066229715 -10.821476 0 1587300 -10.821476 -10.821476 -0.0029369134 -0.0057663922 -0.012349814 0.0093054666 -10.821476 0 1587400 -10.821476 -10.821476 -0.013281763 -0.003970832 -0.0076644176 -0.02821004 -10.821476 0 1587500 -10.821476 -10.821476 -0.0050087455 -0.0024826125 0.00027085496 -0.012814479 -10.821476 0 1587600 -10.821476 -10.821476 -0.0003268752 -1.0129074e-05 -0.00011411216 -0.00085638436 -10.821476 0 1587641 -10.821476 -10.821476 -5.8218373e-05 0.00016832539 9.2530146e-05 -0.00043551066 -10.821476 0 Loop time of 4.17349 on 1 procs for 677 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 = -10.820439383 -10.8214764306 -10.8214764306 Force two-norm initial, final = 0.127652 1.38151e-06 Force max component initial, final = 0.124386 1.14432e-06 Final line search alpha, max atom move = 1 1.14432e-06 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6263 | 3.6263 | 3.6263 | 0.0 | 86.89 Neigh | 0.096711 | 0.096711 | 0.096711 | 0.0 | 2.32 Comm | 0.123 | 0.123 | 0.123 | 0.0 | 2.95 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.03 Other | | 0.3258 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1587641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587641 -10.811397 -10.811397 14.615231 -1.4953564 -1.8716174 47.212668 -10.811397 0 1587700 -10.812382 -10.812382 0.061832305 -1.8109367 0.004344275 1.9920894 -10.812382 0 1587800 -10.812403 -10.812403 0.019246273 0.11039915 -0.01225591 -0.040404422 -10.812403 0 1587900 -10.812403 -10.812403 0.0088983771 -0.024188862 0.010935879 0.039948114 -10.812403 0 1588000 -10.812403 -10.812403 0.0013975086 0.0033436894 -0.00019851242 0.0010473489 -10.812403 0 1588100 -10.812403 -10.812403 -0.00030922437 -0.00027458808 0.0014228701 -0.0020759551 -10.812403 0 1588200 -10.812403 -10.812403 -0.0055675731 -0.0089218032 -0.0055703486 -0.0022105674 -10.812403 0 1588300 -10.812403 -10.812403 1.0952465e-05 9.9687511e-05 -0.00014317029 7.6340176e-05 -10.812403 0 1588400 -10.812403 -10.812403 -1.2886106e-05 -5.9126086e-05 -3.3532943e-05 5.400071e-05 -10.812403 0 1588452 -10.812403 -10.812403 -2.9480021e-06 6.4414373e-07 3.1223351e-07 -9.8003834e-06 -10.812403 0 Loop time of 4.94896 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 = -10.8113970839 -10.8124034309 -10.8124034309 Force two-norm initial, final = 0.12715 2.86637e-08 Force max component initial, final = 0.124135 2.5766e-08 Final line search alpha, max atom move = 1 2.5766e-08 Iterations, force evaluations = 811 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1504 | 4.1504 | 4.1504 | 0.0 | 83.86 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 2.29 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 2.58 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.03 Other | | 0.5555 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1588452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588452 -10.8033 -10.8033 13.847077 -2.1122292 -1.0742031 44.727664 -10.8033 0 1588500 -10.804111 -10.804111 -2.1836075 -4.9725751 -2.3998715 0.82162391 -10.804111 0 1588600 -10.804188 -10.804188 0.074452154 0.22250847 -0.3376137 0.33846169 -10.804188 0 1588700 -10.804189 -10.804189 -0.03439625 -0.013423055 -0.040758316 -0.049007378 -10.804189 0 1588800 -10.804189 -10.804189 0.027819556 -0.0228655 0.13729612 -0.030971948 -10.804189 0 1588900 -10.804189 -10.804189 -0.0010256971 0.0027272243 -0.0016253139 -0.0041790018 -10.804189 0 1589000 -10.804189 -10.804189 0.0022789465 0.004054287 -0.0014345706 0.004217123 -10.804189 0 1589100 -10.804189 -10.804189 -0.00017443292 -2.8229988e-05 -0.00028091272 -0.00021415606 -10.804189 0 1589158 -10.804189 -10.804189 -2.0446493e-08 -3.4473984e-06 3.0104677e-06 3.7559125e-07 -10.804189 0 Loop time of 4.39003 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8033003763 -10.8041891863 -10.8041891863 Force two-norm initial, final = 0.120406 5.18207e-08 Force max component initial, final = 0.11767 1.2181e-08 Final line search alpha, max atom move = 0.5 6.09052e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5829 | 3.5829 | 3.5829 | 0.0 | 81.61 Neigh | 0.11852 | 0.11852 | 0.11852 | 0.0 | 2.70 Comm | 0.23101 | 0.23101 | 0.23101 | 0.0 | 5.26 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.4559 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1589158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589158 -10.796291 -10.796291 12.373617 -2.5983674 -0.61299928 40.332218 -10.796291 0 1589200 -10.796987 -10.796987 0.5809409 0.71456607 0.37865577 0.64960087 -10.796987 0 1589300 -10.79701 -10.79701 -0.1995695 -0.2539288 -0.09117985 -0.25359984 -10.79701 0 1589400 -10.797011 -10.797011 -0.016618961 -0.18699866 -0.021556015 0.15869779 -10.797011 0 1589500 -10.797011 -10.797011 -0.014838983 -0.0062873477 -0.011619843 -0.026609758 -10.797011 0 1589600 -10.797011 -10.797011 -0.0019131229 0.0084574485 -0.0098636939 -0.0043331235 -10.797011 0 1589700 -10.797011 -10.797011 -0.00025313265 -0.01722148 0.012693662 0.0037684194 -10.797011 0 1589800 -10.797011 -10.797011 0.00060492325 0.0036019297 -0.0016939961 -9.3163794e-05 -10.797011 0 1589900 -10.797011 -10.797011 -1.1800573e-05 6.4875512e-05 -6.9688486e-05 -3.0588744e-05 -10.797011 0 1589992 -10.797011 -10.797011 8.2701251e-05 1.8379539e-06 0.00022596689 2.0298911e-05 -10.797011 0 Loop time of 5.09344 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.796290989 -10.7970112208 -10.7970112208 Force two-norm initial, final = 0.108633 5.97944e-07 Force max component initial, final = 0.106169 5.95113e-07 Final line search alpha, max atom move = 1 5.95113e-07 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1847 | 4.1847 | 4.1847 | 0.0 | 82.16 Neigh | 0.093678 | 0.093678 | 0.093678 | 0.0 | 1.84 Comm | 0.20573 | 0.20573 | 0.20573 | 0.0 | 4.04 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.43 Other | | 0.587 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1589992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589992 -10.790355 -10.790355 10.306961 -3.3222779 -0.32862352 34.571785 -10.790355 0 1590000 -10.790715 -10.790715 -5.054203 -10.085707 -5.3066872 0.22978555 -10.790715 0 1590100 -10.790889 -10.790889 -1.3879459 -1.6283784 -2.2713159 -0.26414342 -10.790889 0 1590200 -10.790891 -10.790891 -0.0060059663 -0.039808268 -0.031771799 0.053562169 -10.790891 0 1590300 -10.790891 -10.790891 0.095195464 0.00092823454 0.051371559 0.2332866 -10.790891 0 1590400 -10.790891 -10.790891 -0.052437787 0.0027886248 -0.008253007 -0.15184898 -10.790891 0 1590500 -10.790891 -10.790891 0.00016601451 0.0001481006 0.00012297359 0.00022696932 -10.790891 0 1590600 -10.790891 -10.790891 -0.00045003696 -0.00042806657 -0.00030426455 -0.00061777976 -10.790891 0 1590698 -10.790891 -10.790891 -7.0552312e-10 8.8856076e-08 -6.5773152e-08 -2.5199493e-08 -10.790891 0 Loop time of 4.33442 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7903547382 -10.7908913034 -10.7908913034 Force two-norm initial, final = 0.0933652 4.56369e-09 Force max component initial, final = 0.0910549 1.06662e-09 Final line search alpha, max atom move = 0.5 5.33311e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6371 | 3.6371 | 3.6371 | 0.0 | 83.91 Neigh | 0.075523 | 0.075523 | 0.075523 | 0.0 | 1.74 Comm | 0.18501 | 0.18501 | 0.18501 | 0.0 | 4.27 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.03 Other | | 0.4352 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 1590698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590698 -10.785412 -10.785412 8.4273492 -3.3878597 -0.031179364 28.701087 -10.785412 0 1590700 -10.785434 -10.785434 0.53695592 2.0945424 2.0757727 -2.5594473 -10.785434 0 1590800 -10.785788 -10.785788 -0.14490575 -0.11648162 -0.3592513 0.041015675 -10.785788 0 1590900 -10.78579 -10.78579 -0.09978974 -0.074353864 -0.14216191 -0.082853442 -10.78579 0 1591000 -10.78579 -10.78579 -0.12978657 -0.17134412 0.028904977 -0.24692056 -10.78579 0 1591100 -10.78579 -10.78579 -0.0052231368 0.061305707 -0.033180512 -0.043794606 -10.78579 0 1591200 -10.78579 -10.78579 0.010432991 -0.013876697 0.021382047 0.023793624 -10.78579 0 1591300 -10.78579 -10.78579 0.0064535172 0.0072701652 0.008333207 0.0037571794 -10.78579 0 1591400 -10.78579 -10.78579 0.0022531224 0.0018676253 0.0020665869 0.002825155 -10.78579 0 1591500 -10.78579 -10.78579 -0.0016801956 0.00077485825 -0.0012614405 -0.0045540044 -10.78579 0 1591600 -10.78579 -10.78579 -0.0020755772 -0.001673471 -0.0016559058 -0.0028973548 -10.78579 0 1591688 -10.78579 -10.78579 -5.2135047e-06 1.2289169e-05 5.4044558e-06 -3.3334139e-05 -10.78579 0 Loop time of 5.98966 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 = -10.7854121837 -10.785790361 -10.785790361 Force two-norm initial, final = 0.0777154 1.16315e-07 Force max component initial, final = 0.0756284 8.78362e-08 Final line search alpha, max atom move = 1 8.78362e-08 Iterations, force evaluations = 990 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0343 | 5.0343 | 5.0343 | 0.0 | 84.05 Neigh | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.80 Comm | 0.23193 | 0.23193 | 0.23193 | 0.0 | 3.87 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.71 Other | | 0.6326 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591688 -10.781423 -10.781423 7.0052242 -2.6235054 0.29232959 23.346848 -10.781423 0 1591700 -10.781625 -10.781625 -1.0160717 -2.5480332 -3.2434409 2.7432592 -10.781625 0 1591800 -10.781672 -10.781672 0.75990991 0.90598581 0.69423273 0.67951119 -10.781672 0 1591900 -10.781676 -10.781676 -0.11293978 -0.1080187 -0.014420028 -0.21638062 -10.781676 0 1592000 -10.781677 -10.781677 0.21646349 0.41680835 0.086103032 0.1464791 -10.781677 0 1592100 -10.781678 -10.781678 -0.0041006308 0.0099065814 -0.032079676 0.0098712018 -10.781678 0 1592200 -10.781678 -10.781678 0.0002536191 0.00016362719 0.0014339031 -0.00083667302 -10.781678 0 1592300 -10.781678 -10.781678 -0.00040155766 -0.0021007319 0.00033743938 0.00055861952 -10.781678 0 1592387 -10.781678 -10.781678 -5.9715481e-05 -7.5234644e-05 -6.2376691e-05 -4.1535107e-05 -10.781678 0 Loop time of 4.25797 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7814227623 -10.7816781782 -10.7816781782 Force two-norm initial, final = 0.0631942 2.80557e-07 Force max component initial, final = 0.0615445 1.98402e-07 Final line search alpha, max atom move = 1 1.98402e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.623 | 3.623 | 3.623 | 0.0 | 85.09 Neigh | 0.084244 | 0.084244 | 0.084244 | 0.0 | 1.98 Comm | 0.14404 | 0.14404 | 0.14404 | 0.0 | 3.38 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.03 Other | | 0.405 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 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 : 1592387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592387 -10.778374 -10.778374 5.7024241 -1.5721733 0.53474469 18.144701 -10.778374 0 1592400 -10.778499 -10.778499 0.28720142 -1.8319665 3.9586961 -1.2651254 -10.778499 0 1592500 -10.77853 -10.77853 -0.15105514 -0.19241835 0.30155942 -0.56230648 -10.77853 0 1592600 -10.778532 -10.778532 0.033880763 -0.011074982 -0.032887126 0.1456044 -10.778532 0 1592700 -10.778532 -10.778532 -0.03433644 0.063735533 -0.038156729 -0.12858812 -10.778532 0 1592800 -10.778532 -10.778532 0.014607942 0.021017405 0.027215012 -0.004408591 -10.778532 0 1592900 -10.778532 -10.778532 0.018408356 0.0030673722 0.013663404 0.038494292 -10.778532 0 1593000 -10.778532 -10.778532 -0.013685389 -0.018087051 -0.030383849 0.0074147325 -10.778532 0 1593100 -10.778532 -10.778532 8.8724857e-05 0.00015973751 -2.5822064e-05 0.00013225913 -10.778532 0 1593200 -10.778532 -10.778532 -5.5329715e-05 -0.00012250666 2.8149863e-06 -4.6297471e-05 -10.778532 0 1593295 -10.778532 -10.778532 1.3842342e-06 4.3723409e-07 2.060606e-06 1.6548626e-06 -10.778532 0 Loop time of 5.47787 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 = -10.7783740644 -10.7785322447 -10.7785322447 Force two-norm initial, final = 0.0490201 8.19975e-09 Force max component initial, final = 0.0478477 5.43517e-09 Final line search alpha, max atom move = 1 5.43517e-09 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7067 | 4.7067 | 4.7067 | 0.0 | 85.92 Neigh | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.87 Comm | 0.3057 | 0.3057 | 0.3057 | 0.0 | 5.58 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.03 Other | | 0.4159 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593295 -10.776235 -10.776235 4.2821352 -0.6937173 0.60234204 12.937781 -10.776235 0 1593300 -10.776286 -10.776286 -7.9246115 -5.850993 -6.0097477 -11.913094 -10.776286 0 1593400 -10.776318 -10.776318 0.012123738 -0.00054426062 -0.035593647 0.072509121 -10.776318 0 1593500 -10.776318 -10.776318 0.0014377062 0.085233877 -0.036123408 -0.044797351 -10.776318 0 1593600 -10.776318 -10.776318 6.7959206e-05 0.0010242545 0.0021454996 -0.0029658765 -10.776318 0 1593660 -10.776318 -10.776318 -2.1045552e-06 -2.3232e-06 -7.6147517e-07 -3.2289904e-06 -10.776318 0 Loop time of 2.21837 on 1 procs for 365 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.77623484 -10.7763181842 -10.7763181842 Force two-norm initial, final = 0.0349138 1.05596e-07 Force max component initial, final = 0.0341268 2.38806e-08 Final line search alpha, max atom move = 0.5 1.19403e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.884 | 1.884 | 1.884 | 0.0 | 84.93 Neigh | 0.0075815 | 0.0075815 | 0.0075815 | 0.0 | 0.34 Comm | 0.090921 | 0.090921 | 0.090921 | 0.0 | 4.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.03 Other | | 0.235 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593660 -10.774956 -10.774956 2.6637636 -0.24835718 0.42419703 7.8154511 -10.774956 0 1593700 -10.774985 -10.774985 0.023792959 0.068579981 0.10903827 -0.10623937 -10.774985 0 1593800 -10.774987 -10.774987 0.064941264 0.16770521 -0.024410761 0.051529346 -10.774987 0 1593900 -10.774987 -10.774987 0.015550919 0.12116077 -0.10083875 0.026330739 -10.774987 0 1594000 -10.774987 -10.774987 -0.024325422 -0.0010627737 -0.04046696 -0.031446533 -10.774987 0 1594100 -10.774987 -10.774987 -0.001139406 -0.00081552337 -0.0015103747 -0.0010923199 -10.774987 0 1594194 -10.774987 -10.774987 -3.9830876e-05 -0.00010432975 -6.5139989e-05 4.9977114e-05 -10.774987 0 Loop time of 3.25882 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.774955504 -10.7749874555 -10.7749874555 Force two-norm initial, final = 0.0210968 5.84227e-07 Force max component initial, final = 0.0206198 2.75295e-07 Final line search alpha, max atom move = 1 2.75295e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6979 | 2.6979 | 2.6979 | 0.0 | 82.79 Neigh | 0.045154 | 0.045154 | 0.045154 | 0.0 | 1.39 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 3.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.66 Other | | 0.3807 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594194 -10.774488 -10.774488 1.0201006 -0.090590464 0.25564657 2.8952457 -10.774488 0 1594200 -10.774491 -10.774491 0.16599655 0.45279207 0.38785483 -0.34265725 -10.774491 0 1594300 -10.774493 -10.774493 -0.0066451536 -0.013849921 -0.0064815701 0.00039603049 -10.774493 0 1594400 -10.774493 -10.774493 -0.0013806711 -0.0013540526 -0.00088419004 -0.0019037707 -10.774493 0 1594439 -10.774493 -10.774493 6.3288347e-05 6.5759351e-05 0.00014871784 -2.4612152e-05 -10.774493 0 Loop time of 1.46218 on 1 procs for 245 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 = -10.7744878575 -10.7744931753 -10.7744931753 Force two-norm initial, final = 0.00786638 6.88644e-07 Force max component initial, final = 0.00763969 3.92439e-07 Final line search alpha, max atom move = 1 3.92439e-07 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 92.49 Neigh | 0.017408 | 0.017408 | 0.017408 | 0.0 | 1.19 Comm | 0.045275 | 0.045275 | 0.045275 | 0.0 | 3.10 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.03 Other | | 0.04656 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594439 -10.774811 -10.774811 -0.6765069 -0.26784254 0.13071162 -1.8923898 -10.774811 0 1594500 -10.774814 -10.774814 -0.0036292903 -0.013478141 -0.0053933092 0.0079835796 -10.774814 0 1594600 -10.774814 -10.774814 -5.8286534e-05 1.2028727e-06 -4.1790165e-05 -0.00013427231 -10.774814 0 1594654 -10.774814 -10.774814 -8.0247687e-05 6.8923525e-05 -0.00032724138 1.7574796e-05 -10.774814 0 Loop time of 1.27176 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7748108872 -10.7748136455 -10.7748136455 Force two-norm initial, final = 0.00520294 9.43417e-07 Force max component initial, final = 0.00499372 8.63506e-07 Final line search alpha, max atom move = 1 8.63506e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075505 | 0.0075505 | 0.0075505 | 0.0 | 0.59 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.03 Other | | 0.09677 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594654 -10.775935 -10.775935 -2.2067605 -0.14551126 -0.032882577 -6.4418877 -10.775935 0 1594700 -10.775958 -10.775958 0.22015309 0.50062277 0.01360151 0.146235 -10.775958 0 1594800 -10.775958 -10.775958 0.051456595 0.092598716 -0.0072099435 0.068981012 -10.775958 0 1594900 -10.775958 -10.775958 0.031014251 0.066840891 0.00840012 0.017801742 -10.775958 0 1595000 -10.775958 -10.775958 0.040156474 0.014493079 0.084509692 0.02146665 -10.775958 0 1595100 -10.775959 -10.775959 0.00059783291 -0.00028795285 0.0030017114 -0.00092025982 -10.775959 0 1595178 -10.775959 -10.775959 0.00065231467 0.00059281099 0.0010139583 0.00035017472 -10.775959 0 Loop time of 3.11695 on 1 procs for 524 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 = -10.7759353249 -10.775958528 -10.775958528 Force two-norm initial, final = 0.0173704 3.86515e-06 Force max component initial, final = 0.0169985 2.67529e-06 Final line search alpha, max atom move = 1 2.67529e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5334 | 2.5334 | 2.5334 | 0.0 | 81.28 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 3.61 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.03 Other | | 0.4688 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14607 Ave neighs/atom = 125.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595178 -10.7779 -10.7779 -3.6029989 0.29949304 -0.27226116 -10.836229 -10.7779 0 1595200 -10.777959 -10.777959 -1.9328382 -2.2373649 -2.3368789 -1.2242709 -10.777959 0 1595300 -10.777965 -10.777965 0.007465806 0.011830903 0.0003215664 0.010244949 -10.777965 0 1595400 -10.777965 -10.777965 1.7700461e-05 -1.5672017e-05 1.2353997e-05 5.6419403e-05 -10.777965 0 1595500 -10.777965 -10.777965 2.6651244e-06 2.0664772e-06 1.4665354e-05 -8.736458e-06 -10.777965 0 1595533 -10.777965 -10.777965 1.6720753e-09 -7.5220363e-08 2.5276809e-08 5.495978e-08 -10.777965 0 Loop time of 2.12654 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7778995152 -10.777964779 -10.777964779 Force two-norm initial, final = 0.0292217 7.40355e-09 Force max component initial, final = 0.0285907 2.07116e-09 Final line search alpha, max atom move = 0.5 1.03558e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8729 | 1.8729 | 1.8729 | 0.0 | 88.07 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.10 Comm | 0.028989 | 0.028989 | 0.028989 | 0.0 | 1.36 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2217 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595533 -10.780752 -10.780752 -4.7332314 1.168726 -0.31959478 -15.048826 -10.780752 0 1595600 -10.780874 -10.780874 0.15386553 0.22498312 0.39939747 -0.16278399 -10.780874 0 1595700 -10.780877 -10.780877 0.084039475 0.1390439 0.1282985 -0.015223975 -10.780877 0 1595800 -10.780878 -10.780878 -0.18503227 -0.18636575 -0.22336393 -0.14536714 -10.780878 0 1595900 -10.780878 -10.780878 0.20528256 0.17869402 0.24694895 0.19020472 -10.780878 0 1596000 -10.780878 -10.780878 0.0010592833 0.0012884165 0.0010719233 0.00081751011 -10.780878 0 1596100 -10.780878 -10.780878 -0.00039237692 -0.0011705889 -0.00035478011 0.00034823825 -10.780878 0 1596110 -10.780878 -10.780878 -0.00073378498 -0.0011213558 -0.00068323287 -0.0003967663 -10.780878 0 Loop time of 3.48949 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 = -10.7807517025 -10.7808784488 -10.7808784488 Force two-norm initial, final = 0.040675 3.62614e-06 Force max component initial, final = 0.0396977 2.95724e-06 Final line search alpha, max atom move = 1 2.95724e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9651 | 2.9651 | 2.9651 | 0.0 | 84.97 Neigh | 0.080947 | 0.080947 | 0.080947 | 0.0 | 2.32 Comm | 0.061822 | 0.061822 | 0.061822 | 0.0 | 1.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.03 Other | | 0.3802 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596110 -10.784526 -10.784526 -5.7101434 2.2226851 -0.17307807 -19.180037 -10.784526 0 1596200 -10.784721 -10.784721 0.61496482 0.58739344 0.1418277 1.1156733 -10.784721 0 1596300 -10.784729 -10.784729 -0.44618502 -0.23938555 -0.87401923 -0.22515027 -10.784729 0 1596400 -10.784732 -10.784732 -0.13904171 -0.20704727 0.1057859 -0.31586376 -10.784732 0 1596500 -10.784733 -10.784733 0.018774492 0.12690708 0.13915582 -0.20973942 -10.784733 0 1596600 -10.784734 -10.784734 0.0073010068 0.0092030719 0.0072265348 0.0054734137 -10.784734 0 1596700 -10.784734 -10.784734 0.0073401693 0.0060983771 0.0012282161 0.014693915 -10.784734 0 1596734 -10.784734 -10.784734 -0.00054541658 -0.0013695171 -0.000827108 0.0005603754 -10.784734 0 Loop time of 3.74551 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 = -10.7845262129 -10.7847336433 -10.7847336433 Force two-norm initial, final = 0.0520038 4.50974e-06 Force max component initial, final = 0.0505823 3.61045e-06 Final line search alpha, max atom move = 1 3.61045e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.068 | 3.068 | 3.068 | 0.0 | 81.91 Neigh | 0.068581 | 0.068581 | 0.068581 | 0.0 | 1.83 Comm | 0.13666 | 0.13666 | 0.13666 | 0.0 | 3.65 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.03 Other | | 0.4709 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1596734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596734 -10.789245 -10.789245 -6.7522329 3.0388512 0.080846928 -23.376397 -10.789245 0 1596800 -10.789549 -10.789549 0.0097142744 0.128367 -0.19309417 0.093869993 -10.789549 0 1596900 -10.789554 -10.789554 0.21279238 0.13700399 0.038515148 0.46285799 -10.789554 0 1597000 -10.789555 -10.789555 0.073951545 0.013848476 0.094909864 0.11309629 -10.789555 0 1597100 -10.789555 -10.789555 0.0095116535 -0.098841698 0.083938788 0.043437871 -10.789555 0 1597200 -10.789555 -10.789555 0.010010448 -0.013517456 0.016082961 0.027465838 -10.789555 0 1597300 -10.789555 -10.789555 -0.0024407251 0.0095169169 -0.00743686 -0.0094022323 -10.789555 0 1597400 -10.789555 -10.789555 -0.002107792 -0.0040807408 0.00018046307 -0.0024230981 -10.789555 0 1597500 -10.789555 -10.789555 -0.00035069993 -0.0010757323 -0.0016170457 0.0016406782 -10.789555 0 1597569 -10.789555 -10.789555 0.00013604715 0.00012400441 2.4795004e-05 0.00025934203 -10.789555 0 Loop time of 5.01928 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 = -10.7892453526 -10.7895553284 -10.7895553284 Force two-norm initial, final = 0.0634611 7.61224e-07 Force max component initial, final = 0.0616294 6.8373e-07 Final line search alpha, max atom move = 1 6.8373e-07 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2868 | 4.2868 | 4.2868 | 0.0 | 85.41 Neigh | 0.063337 | 0.063337 | 0.063337 | 0.0 | 1.26 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 2.63 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.03 Other | | 0.5351 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597569 -10.794929 -10.794929 -8.0527578 3.2133126 0.36727079 -27.738857 -10.794929 0 1597600 -10.795335 -10.795335 -0.10035068 -0.52817779 0.39182648 -0.16470075 -10.795335 0 1597700 -10.795367 -10.795367 0.0074273645 -0.044688179 0.02221567 0.044754602 -10.795367 0 1597800 -10.795367 -10.795367 0.0089889854 -0.014412303 0.093379335 -0.052000076 -10.795367 0 1597900 -10.795367 -10.795367 0.0038744471 0.011020222 -0.021700933 0.022304053 -10.795367 0 1598000 -10.795367 -10.795367 -2.1148791e-05 -0.0028850043 0.0019353951 0.00088616278 -10.795367 0 1598100 -10.795367 -10.795367 -1.3498706e-06 -2.2365997e-05 6.058522e-05 -4.2268835e-05 -10.795367 0 1598161 -10.795367 -10.795367 8.462715e-07 3.5297574e-05 -3.7629608e-05 4.8708491e-06 -10.795367 0 Loop time of 3.6259 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7949285659 -10.7953669371 -10.7953669371 Force two-norm initial, final = 0.0751487 1.43088e-07 Force max component initial, final = 0.0731028 9.91307e-08 Final line search alpha, max atom move = 1 9.91307e-08 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0683 | 3.0683 | 3.0683 | 0.0 | 84.62 Neigh | 0.09013 | 0.09013 | 0.09013 | 0.0 | 2.49 Comm | 0.075012 | 0.075012 | 0.075012 | 0.0 | 2.07 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.57 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.03 Other | | 0.3706 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598161 -10.8016 -10.8016 -9.6138113 2.6658933 0.57547637 -32.082804 -10.8016 0 1598200 -10.802158 -10.802158 -0.62385411 -4.599904 -6.9543115 9.6826533 -10.802158 0 1598300 -10.802189 -10.802189 0.010827649 -0.10464161 -0.03034993 0.16747448 -10.802189 0 1598400 -10.802189 -10.802189 -0.013853557 -0.030724662 -0.0018647429 -0.0089712642 -10.802189 0 1598500 -10.802189 -10.802189 0.0071462469 0.023828239 -0.0019464672 -0.00044303159 -10.802189 0 1598600 -10.802189 -10.802189 -0.0029619865 -0.00070254335 -0.0088588081 0.00067539195 -10.802189 0 1598700 -10.802189 -10.802189 -0.00050474548 -0.0008487733 -0.00049647446 -0.00016898869 -10.802189 0 1598800 -10.802189 -10.802189 -8.9997013e-07 -3.652182e-06 2.3832341e-06 -1.4309625e-06 -10.802189 0 1598825 -10.802189 -10.802189 2.195125e-07 3.4961754e-06 3.0360634e-06 -5.8737013e-06 -10.802189 0 Loop time of 4.01592 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 = -10.801599882 -10.8021889125 -10.8021889125 Force two-norm initial, final = 0.0866146 2.00878e-08 Force max component initial, final = 0.0845131 1.54729e-08 Final line search alpha, max atom move = 1 1.54729e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.155 | 3.155 | 3.155 | 0.0 | 78.56 Neigh | 0.050546 | 0.050546 | 0.050546 | 0.0 | 1.26 Comm | 0.19936 | 0.19936 | 0.19936 | 0.0 | 4.96 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.54 Other | | 0.5891 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598825 -10.809272 -10.809272 -10.995151 2.0926725 0.79802176 -35.876148 -10.809272 0 1598900 -10.810008 -10.810008 0.50814144 -3.1484804 0.33184483 4.3410599 -10.810008 0 1599000 -10.810014 -10.810014 -0.0048098439 0.013443201 -0.024066224 -0.0038065085 -10.810014 0 1599100 -10.810014 -10.810014 0.0048247292 0.032392335 -0.0098575929 -0.0080605542 -10.810014 0 1599200 -10.810014 -10.810014 0.0056310285 0.0031331278 0.0025575769 0.011202381 -10.810014 0 1599300 -10.810014 -10.810014 0.0034921218 0.0067695939 0.0096570883 -0.0059503168 -10.810014 0 1599400 -10.810014 -10.810014 -0.00040588346 -0.00040954498 -0.00036433968 -0.00044376572 -10.810014 0 1599439 -10.810014 -10.810014 3.4656214e-05 -0.00017285846 -0.00028038203 0.00055720914 -10.810014 0 Loop time of 3.80668 on 1 procs for 614 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 = -10.8092717206 -10.8100141741 -10.8100141741 Force two-norm initial, final = 0.0966737 1.71125e-06 Force max component initial, final = 0.0944566 1.4671e-06 Final line search alpha, max atom move = 1 1.4671e-06 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1575 | 3.1575 | 3.1575 | 0.0 | 82.95 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 4.36 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 3.84 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.03 Other | | 0.3358 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 44 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 : 1599439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599439 -10.817874 -10.817874 -12.043199 1.3683768 1.2227429 -38.720716 -10.817874 0 1599500 -10.818688 -10.818688 -1.1817797 -1.3409973 -0.44030902 -1.7640328 -10.818688 0 1599600 -10.818745 -10.818745 0.0026751099 0.5438757 -0.35220162 -0.18364875 -10.818745 0 1599700 -10.818745 -10.818745 -0.017980932 -0.02659529 -0.028484729 0.0011372247 -10.818745 0 1599800 -10.818745 -10.818745 0.0025912877 0.0040644643 -0.0048249041 0.008534303 -10.818745 0 1599900 -10.818745 -10.818745 2.4785514e-05 0.00043196001 0.00039507151 -0.00075267498 -10.818745 0 1599923 -10.818745 -10.818745 -0.0005462693 -0.00091533227 -0.00044388181 -0.00027959383 -10.818745 0 Loop time of 3.08108 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 = -10.8178739979 -10.8187454211 -10.8187454211 Force two-norm initial, final = 0.104242 2.84983e-06 Force max component initial, final = 0.101887 2.40678e-06 Final line search alpha, max atom move = 1 2.40678e-06 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.507 | 2.507 | 2.507 | 0.0 | 81.37 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 4.99 Comm | 0.060849 | 0.060849 | 0.060849 | 0.0 | 1.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.03 Other | | 0.3583 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 60 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 : 1599923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599923 -10.827163 -10.827163 -12.479879 0.38390029 2.0467522 -39.870288 -10.827163 0 1600000 -10.828088 -10.828088 -0.035630497 -0.24208069 -0.49591777 0.63110696 -10.828088 0 1600100 -10.828095 -10.828095 -0.09962221 -0.16018594 -0.014036408 -0.12464428 -10.828095 0 1600200 -10.828095 -10.828095 -0.028226333 -0.079131978 0.02098225 -0.026529272 -10.828095 0 1600300 -10.828095 -10.828095 -0.0018488242 0.03006141 -0.029714326 -0.0058935569 -10.828095 0 1600400 -10.828095 -10.828095 -0.0034509467 0.0032203482 -0.0076402593 -0.0059329292 -10.828095 0 1600500 -10.828095 -10.828095 -0.0081074114 -0.0011595835 -0.017283458 -0.0058791926 -10.828095 0 1600600 -10.828095 -10.828095 -0.00013151352 0.0006098407 -0.00080402472 -0.00020035655 -10.828095 0 1600700 -10.828095 -10.828095 3.6317065e-05 7.937466e-06 -2.5446132e-05 0.00012645986 -10.828095 0 1600778 -10.828095 -10.828095 3.0828226e-06 2.4669183e-06 1.015998e-07 6.6799499e-06 -10.828095 0 Loop time of 5.15305 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 = -10.8271626483 -10.8280947723 -10.8280947723 Force two-norm initial, final = 0.107376 1.89785e-08 Force max component initial, final = 0.104849 1.75682e-08 Final line search alpha, max atom move = 1 1.75682e-08 Iterations, force evaluations = 855 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4638 | 4.4638 | 4.4638 | 0.0 | 86.62 Neigh | 0.078812 | 0.078812 | 0.078812 | 0.0 | 1.53 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 3.94 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.03 Other | | 0.4057 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1600778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600778 -10.836636 -10.836636 -12.193641 -1.1084719 3.2508973 -38.723348 -10.836636 0 1600800 -10.837381 -10.837381 8.9006816 5.5431428 2.6512085 18.507694 -10.837381 0 1600900 -10.837498 -10.837498 -0.48709571 -0.90689397 -1.0742078 0.51981464 -10.837498 0 1601000 -10.837511 -10.837511 -0.52306816 -0.59960125 -1.0706352 0.10103201 -10.837511 0 1601100 -10.837517 -10.837517 0.2139647 0.066570336 0.06198639 0.51333738 -10.837517 0 1601200 -10.837524 -10.837524 0.07745322 0.14756165 0.024824726 0.059973283 -10.837524 0 1601300 -10.837524 -10.837524 0.0010818397 -0.00021771351 0.0027486982 0.0007145344 -10.837524 0 1601400 -10.837524 -10.837524 0.00045523333 -0.00027960452 -0.00076673041 0.0024120349 -10.837524 0 1601487 -10.837524 -10.837524 1.4548735e-06 9.7159629e-06 2.7434881e-05 -3.2786223e-05 -10.837524 0 Loop time of 4.35997 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8366358209 -10.8375241489 -10.8375241489 Force two-norm initial, final = 0.104583 4.75092e-07 Force max component initial, final = 0.101772 1.08682e-07 Final line search alpha, max atom move = 0.5 5.43408e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.601 | 3.601 | 3.601 | 0.0 | 82.59 Neigh | 0.12283 | 0.12283 | 0.12283 | 0.0 | 2.82 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 2.49 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.03 Other | | 0.5258 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601487 -10.845532 -10.845532 -11.048919 -3.162812 4.7994666 -34.78341 -10.845532 0 1601500 -10.846119 -10.846119 -4.2448092 -5.6659962 -1.2373617 -5.8310697 -10.846119 0 1601600 -10.84624 -10.84624 -1.0472499 -0.44998789 -1.2889846 -1.4027772 -10.84624 0 1601700 -10.84625 -10.84625 -0.27925549 -0.23845501 -0.6835099 0.084198446 -10.84625 0 1601800 -10.846253 -10.846253 -0.24928553 -0.48919757 0.10967327 -0.36833231 -10.846253 0 1601900 -10.846256 -10.846256 -0.012801177 -0.018728176 -0.0041220918 -0.015553262 -10.846256 0 1602000 -10.846256 -10.846256 -0.016667126 -0.021461396 -0.025931761 -0.0026082211 -10.846256 0 1602100 -10.846256 -10.846256 -8.1983924e-05 0.00013922007 -0.00058426699 0.00019909515 -10.846256 0 1602200 -10.846256 -10.846256 1.3579093e-05 1.0168603e-05 1.9768448e-05 1.0800227e-05 -10.846256 0 1602202 -10.846256 -10.846256 1.756017e-05 1.0609351e-05 -5.8033707e-05 0.00010010487 -10.846256 0 Loop time of 4.40758 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 = -10.8455321323 -10.8462557771 -10.8462557771 Force two-norm initial, final = 0.0948545 3.07906e-07 Force max component initial, final = 0.0913679 2.62991e-07 Final line search alpha, max atom move = 1 2.62991e-07 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7072 | 3.7072 | 3.7072 | 0.0 | 84.11 Neigh | 0.075971 | 0.075971 | 0.075971 | 0.0 | 1.72 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 3.85 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.03 Other | | 0.453 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602202 -10.852923 -10.852923 -8.9170782 -5.5697233 6.665949 -27.84746 -10.852923 0 1602300 -10.853376 -10.853376 -1.1792558 -0.77128232 -1.4879031 -1.278582 -10.853376 0 1602400 -10.853386 -10.853386 -0.070228547 0.22746664 0.21427082 -0.6524231 -10.853386 0 1602500 -10.853388 -10.853388 -0.39294161 -0.54503786 -0.54333711 -0.090449858 -10.853388 0 1602600 -10.853391 -10.853391 0.18433053 0.22924135 0.25770783 0.066042406 -10.853391 0 1602700 -10.853391 -10.853391 0.017547715 -0.02209987 -0.024842041 0.099585056 -10.853391 0 1602800 -10.853391 -10.853391 -0.020034427 -0.020743814 -0.024656535 -0.014702932 -10.853391 0 1602900 -10.853391 -10.853391 -0.003714948 0.0032776447 0.0059356023 -0.020358091 -10.853391 0 1603000 -10.853391 -10.853391 0.017930529 0.010257158 0.02541565 0.018118779 -10.853391 0 1603100 -10.853391 -10.853391 -6.4195737e-05 -9.9112282e-05 -0.00010095325 7.4783219e-06 -10.853391 0 1603200 -10.853391 -10.853391 2.218984e-06 1.111809e-05 -4.9792168e-06 5.1807858e-07 -10.853391 0 1603265 -10.853391 -10.853391 2.4189961e-09 2.4278378e-09 1.5375973e-09 3.2915531e-09 -10.853391 0 Loop time of 6.36034 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8529226465 -10.8533910347 -10.8533910347 Force two-norm initial, final = 0.0784151 7.54678e-11 Force max component initial, final = 0.0731157 1.57154e-11 Final line search alpha, max atom move = 0.5 7.85771e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3903 | 5.3903 | 5.3903 | 0.0 | 84.75 Neigh | 0.068751 | 0.068751 | 0.068751 | 0.0 | 1.08 Comm | 0.2383 | 0.2383 | 0.2383 | 0.0 | 3.75 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.03 Other | | 0.6606 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1603265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603265 -10.857952 -10.857952 -5.9541414 -7.9977476 8.575079 -18.439756 -10.857952 0 1603300 -10.858151 -10.858151 -1.8136294 -1.4324203 -2.9298472 -1.0786208 -10.858151 0 1603400 -10.85816 -10.85816 -0.42140916 -0.42831754 -0.45586505 -0.38004488 -10.85816 0 1603500 -10.858161 -10.858161 -0.23474672 -0.2013106 -0.26564955 -0.23728002 -10.858161 0 1603600 -10.858162 -10.858162 -0.24150188 -0.34281134 -0.24290045 -0.13879386 -10.858162 0 1603700 -10.858162 -10.858162 -0.0023478835 -0.0096099426 -0.0004047307 0.0029710227 -10.858162 0 1603800 -10.858162 -10.858162 5.5208449e-05 0.00012506925 -0.00011282054 0.00015337664 -10.858162 0 1603815 -10.858162 -10.858162 1.3789709e-05 8.439702e-06 4.0347978e-05 -7.4185544e-06 -10.858162 0 Loop time of 3.32064 on 1 procs for 550 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 = -10.8579519262 -10.8581624798 -10.8581624798 Force two-norm initial, final = 0.0584803 2.39808e-07 Force max component initial, final = 0.0483988 1.05855e-07 Final line search alpha, max atom move = 1 1.05855e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 79.99 Neigh | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.75 Comm | 0.2934 | 0.2934 | 0.2934 | 0.0 | 8.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.65 Other | | 0.3245 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1603815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603815 -10.860167 -10.860167 -2.6233912 -10.032719 10.088853 -7.9263079 -10.860167 0 1603900 -10.860213 -10.860213 -0.035897911 -0.017995104 -0.24536949 0.15567087 -10.860213 0 1604000 -10.860214 -10.860214 -0.008360649 -0.008351288 -0.098471185 0.081740527 -10.860214 0 1604100 -10.860215 -10.860215 0.021260636 -0.038630058 0.049605821 0.052806145 -10.860215 0 1604200 -10.860215 -10.860215 -0.0062793222 -0.011678609 -0.0035219628 -0.0036373951 -10.860215 0 1604300 -10.860215 -10.860215 0.016262807 0.024294132 0.021444348 0.0030499418 -10.860215 0 1604400 -10.860215 -10.860215 0.00020579022 -2.2533988e-06 0.00032820216 0.00029142191 -10.860215 0 1604500 -10.860215 -10.860215 1.3188757e-05 4.3943162e-06 -1.9681679e-05 5.4853633e-05 -10.860215 0 1604521 -10.860215 -10.860215 -2.032225e-09 -5.1088449e-08 7.296545e-08 -2.7973676e-08 -10.860215 0 Loop time of 4.21719 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8601666305 -10.8602147978 -10.8602147978 Force two-norm initial, final = 0.0430569 1.3807e-08 Force max component initial, final = 0.0264747 2.56176e-09 Final line search alpha, max atom move = 0.5 1.28088e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8572 | 3.8572 | 3.8572 | 0.0 | 91.46 Neigh | 0.0042739 | 0.0042739 | 0.0042739 | 0.0 | 0.10 Comm | 0.09865 | 0.09865 | 0.09865 | 0.0 | 2.34 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.03 Other | | 0.2555 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1604521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604521 -10.859724 -10.859724 0.62153142 -11.123768 11.039443 1.9489185 -10.859724 0 1604600 -10.859737 -10.859737 0.0095783331 -0.00076436393 -0.013183447 0.04268281 -10.859737 0 1604700 -10.859737 -10.859737 0.0038897986 0.0063707639 0.0059177989 -0.00061916696 -10.859737 0 1604800 -10.859737 -10.859737 7.2893032e-05 -6.7934068e-05 0.00026207331 2.4539853e-05 -10.859737 0 1604883 -10.859737 -10.859737 -1.39869e-07 1.63206e-05 9.7391917e-06 -2.6479399e-05 -10.859737 0 Loop time of 2.14342 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8597236469 -10.8597374048 -10.8597374048 Force two-norm initial, final = 0.041487 1.71186e-07 Force max component initial, final = 0.0291879 6.9479e-08 Final line search alpha, max atom move = 0.5 3.47395e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7597 | 1.7597 | 1.7597 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094594 | 0.094594 | 0.094594 | 0.0 | 4.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.021182 | 0.021182 | 0.021182 | 0.0 | 0.99 Other | | 0.2679 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604883 -10.861044 -10.861044 -1.71487 -0.24823697 0.24486292 -5.1412359 -10.861044 0 1604900 -10.861058 -10.861058 -0.074414502 -0.041229119 -0.10380531 -0.078209082 -10.861058 0 1605000 -10.861059 -10.861059 -0.0039124403 0.0014989772 0.0041035254 -0.017339823 -10.861059 0 1605100 -10.861059 -10.861059 -0.0047931063 -0.0083950746 0.0067385548 -0.012722799 -10.861059 0 1605200 -10.861059 -10.861059 -0.0068466065 0.003421773 -0.030555313 0.0065937201 -10.861059 0 1605300 -10.861059 -10.861059 0.00017608195 0.00059709049 0.00021992769 -0.00028877234 -10.861059 0 1605352 -10.861059 -10.861059 -0.00088400668 -0.001123771 -0.00032984025 -0.0011984088 -10.861059 0 Loop time of 2.77981 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8610436997 -10.8610592414 -10.8610592414 Force two-norm initial, final = 0.0138964 4.43294e-06 Force max component initial, final = 0.0134905 3.14469e-06 Final line search alpha, max atom move = 1 3.14469e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9196 | 1.9196 | 1.9196 | 0.0 | 69.05 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.04 Comm | 0.27742 | 0.27742 | 0.27742 | 0.0 | 9.98 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.5806 | | | 20.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605352 -10.858843 -10.858843 2.9026551 -11.523678 11.57311 8.6585332 -10.858843 0 1605400 -10.858893 -10.858893 -0.08123705 -0.33922206 0.13422824 -0.038717332 -10.858893 0 1605500 -10.858894 -10.858894 -0.050835142 -0.1256468 -0.027999697 0.0011410683 -10.858894 0 1605600 -10.858894 -10.858894 -0.0088595035 0.011616921 -0.019602744 -0.018592687 -10.858894 0 1605700 -10.858894 -10.858894 -0.0078123179 -0.012831845 -0.005945023 -0.004660086 -10.858894 0 1605800 -10.858894 -10.858894 -0.0029105501 -0.0019493791 -0.0033522131 -0.003430058 -10.858894 0 1605900 -10.858894 -10.858894 0.0038745151 0.0060163534 0.0020504469 0.0035567448 -10.858894 0 1606000 -10.858894 -10.858894 -0.0011398242 -0.00063162226 -0.0015795571 -0.0012082931 -10.858894 0 1606058 -10.858894 -10.858894 -5.6816288e-07 3.0559757e-07 -6.7301197e-07 -1.3370742e-06 -10.858894 0 Loop time of 4.22109 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8588426938 -10.8588942678 -10.8588942678 Force two-norm initial, final = 0.0488111 2.33607e-07 Force max component initial, final = 0.0303658 5.00641e-08 Final line search alpha, max atom move = 0.5 2.5032e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6432 | 3.6432 | 3.6432 | 0.0 | 86.31 Neigh | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.51 Comm | 0.082232 | 0.082232 | 0.082232 | 0.0 | 1.95 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.42 Other | | 0.4561 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606058 -10.85547 -10.85547 4.1586899 -11.577816 10.83627 13.217615 -10.85547 0 1606100 -10.855569 -10.855569 -0.22123132 -0.16382082 -0.18113061 -0.31874254 -10.855569 0 1606200 -10.855572 -10.855572 0.022031623 -0.049409443 -0.1160839 0.23158821 -10.855572 0 1606300 -10.855573 -10.855573 0.051219789 0.039370818 0.14006994 -0.025781397 -10.855573 0 1606400 -10.855574 -10.855574 0.065989718 -0.084374433 0.09183228 0.19051131 -10.855574 0 1606500 -10.855574 -10.855574 0.0037441217 0.0043361978 -0.013105324 0.020001491 -10.855574 0 1606600 -10.855574 -10.855574 -0.0061291833 -0.010535442 -0.0045441055 -0.0033080029 -10.855574 0 1606700 -10.855574 -10.855574 -0.0002455258 -8.8637943e-05 0.0049939126 -0.005641852 -10.855574 0 1606762 -10.855574 -10.855574 -0.0002831008 0.0018861361 -0.00086915172 -0.0018662867 -10.855574 0 Loop time of 4.22444 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 = -10.8554702271 -10.8555743035 -10.8555743035 Force two-norm initial, final = 0.0547952 7.38221e-06 Force max component initial, final = 0.0346839 4.95139e-06 Final line search alpha, max atom move = 1 4.95139e-06 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.675 | 3.675 | 3.675 | 0.0 | 86.99 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.05 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 3.49 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.03 Other | | 0.3981 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1606762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606762 -10.851772 -10.851772 4.5022205 -10.678858 9.4574257 14.728094 -10.851772 0 1606800 -10.851886 -10.851886 -0.035503766 -0.45125507 -0.060643561 0.40538733 -10.851886 0 1606900 -10.851897 -10.851897 0.040384682 -0.029507751 0.03134974 0.11931206 -10.851897 0 1607000 -10.851897 -10.851897 0.0058803138 0.017861385 -0.00060020511 0.0003797614 -10.851897 0 1607100 -10.851897 -10.851897 0.009430184 -0.013980937 0.025062546 0.017208943 -10.851897 0 1607169 -10.851897 -10.851897 -0.00072845061 0.00027523099 -0.0017285599 -0.00073202292 -10.851897 0 Loop time of 2.47296 on 1 procs for 407 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 = -10.8517715077 -10.8518974442 -10.8518974442 Force two-norm initial, final = 0.0545946 5.50929e-06 Force max component initial, final = 0.0386528 4.5365e-06 Final line search alpha, max atom move = 1 4.5365e-06 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 86.74 Neigh | 0.039983 | 0.039983 | 0.039983 | 0.0 | 1.62 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 4.38 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.1787 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1607169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607169 -10.84836 -10.84836 4.3870669 -8.6187993 7.7416564 14.038343 -10.84836 0 1607200 -10.848459 -10.848459 0.45658557 0.36220177 0.084610085 0.92294486 -10.848459 0 1607300 -10.848468 -10.848468 0.06607965 -0.29341182 0.17697006 0.31468071 -10.848468 0 1607400 -10.848472 -10.848472 0.24444132 0.33654193 0.030983568 0.36579846 -10.848472 0 1607500 -10.848473 -10.848473 -0.1641765 -0.0301189 -0.16590854 -0.29650204 -10.848473 0 1607600 -10.848473 -10.848473 -0.0099393503 -0.0033953234 -0.015179542 -0.011243185 -10.848473 0 1607700 -10.848473 -10.848473 -0.0037358449 -0.017148172 0.0042486329 0.0016920046 -10.848473 0 1607800 -10.848473 -10.848473 -0.00011900198 -8.0999884e-05 -6.5207496e-05 -0.00021079855 -10.848473 0 1607885 -10.848473 -10.848473 -8.4724137e-07 -3.617599e-06 5.9678173e-07 4.7909319e-07 -10.848473 0 Loop time of 4.30774 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8483599477 -10.8484733321 -10.8484733321 Force two-norm initial, final = 0.0485801 1.41499e-07 Force max component initial, final = 0.0368483 2.22521e-08 Final line search alpha, max atom move = 0.5 1.1126e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7837 | 3.7837 | 3.7837 | 0.0 | 87.83 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 0.55 Comm | 0.20502 | 0.20502 | 0.20502 | 0.0 | 4.76 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.2936 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1607885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607885 -10.845618 -10.845618 3.9367046 -5.9502622 5.8850803 11.875296 -10.845618 0 1607900 -10.845684 -10.845684 0.64723975 -0.14212632 1.0939604 0.98988518 -10.845684 0 1608000 -10.845697 -10.845697 0.53535683 0.99776511 0.28690805 0.32139734 -10.845697 0 1608100 -10.845699 -10.845699 -0.038651357 0.12821673 -0.38912592 0.14495511 -10.845699 0 1608200 -10.845699 -10.845699 -0.044228563 -0.11545559 -0.013839067 -0.0033910323 -10.845699 0 1608300 -10.845699 -10.845699 0.0091538912 0.064496481 -0.0051417406 -0.031893067 -10.845699 0 1608400 -10.845699 -10.845699 -1.0713479e-05 -0.00050311512 2.0625211e-05 0.00045034947 -10.845699 0 1608414 -10.845699 -10.845699 0.00050541061 0.00054380966 0.00051455779 0.00045786437 -10.845699 0 Loop time of 3.1839 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8456184153 -10.8456989673 -10.8456989673 Force two-norm initial, final = 0.0388538 2.30627e-06 Force max component initial, final = 0.0311755 1.42799e-06 Final line search alpha, max atom move = 1 1.42799e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.731 | 2.731 | 2.731 | 0.0 | 85.78 Neigh | 0.024675 | 0.024675 | 0.024675 | 0.0 | 0.77 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 3.67 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.037728 | 0.037728 | 0.037728 | 0.0 | 1.18 Other | | 0.2733 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608414 -10.843754 -10.843754 3.1079056 -3.2918165 3.9849823 8.630551 -10.843754 0 1608500 -10.843795 -10.843795 -0.086371666 -0.37848133 0.094595867 0.024770463 -10.843795 0 1608600 -10.843797 -10.843797 0.20758326 0.17891232 0.084818687 0.35901877 -10.843797 0 1608700 -10.843797 -10.843797 0.044255333 0.087267901 0.020717071 0.024781027 -10.843797 0 1608800 -10.843797 -10.843797 -0.0067745275 -0.0071398127 -0.0072393706 -0.0059443991 -10.843797 0 1608900 -10.843797 -10.843797 0.0014035467 -0.0090705553 -0.0046438638 0.017925059 -10.843797 0 1609000 -10.843797 -10.843797 0.0068958589 0.0077135104 0.0067742368 0.0061998294 -10.843797 0 1609100 -10.843797 -10.843797 -0.00077784662 0.002118235 0.0016516259 -0.0061034007 -10.843797 0 1609200 -10.843797 -10.843797 -0.0017775341 -0.00073257477 -0.006485171 0.0018851435 -10.843797 0 1609273 -10.843797 -10.843797 0.00035065202 0.00059192008 0.0012082119 -0.00074817595 -10.843797 0 Loop time of 5.14005 on 1 procs for 859 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 = -10.8437543887 -10.8437972099 -10.8437972099 Force two-norm initial, final = 0.0269592 4.04788e-06 Force max component initial, final = 0.0226605 3.17255e-06 Final line search alpha, max atom move = 1 3.17255e-06 Iterations, force evaluations = 859 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4135 | 4.4135 | 4.4135 | 0.0 | 85.87 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.04 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 2.42 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.03 Other | | 0.5981 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1609273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609273 -10.842855 -10.842855 1.8343114 -1.1626938 2.0863631 4.579265 -10.842855 0 1609300 -10.842867 -10.842867 -0.072662346 -0.030371139 0.080591517 -0.26820742 -10.842867 0 1609400 -10.842868 -10.842868 -0.013933118 -0.057946614 0.016241548 -9.428784e-05 -10.842868 0 1609500 -10.842868 -10.842868 -0.023606366 -0.10559346 -0.052944563 0.087718921 -10.842868 0 1609600 -10.842868 -10.842868 0.0007844715 0.0061156714 -0.011626132 0.0078638755 -10.842868 0 1609700 -10.842868 -10.842868 0.0034021265 0.0044897725 0.0059662675 -0.00024966053 -10.842868 0 1609800 -10.842868 -10.842868 0.0096306045 0.011668032 0.002690458 0.014533323 -10.842868 0 1609900 -10.842868 -10.842868 0.00036279674 -0.00083194712 0.0021464703 -0.000226133 -10.842868 0 1610000 -10.842868 -10.842868 0.0016936246 0.0019528898 0.001336772 0.0017912119 -10.842868 0 1610083 -10.842868 -10.842868 7.1398606e-05 4.0729937e-05 0.0001477111 2.5754783e-05 -10.842868 0 Loop time of 4.85143 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 = -10.842855309 -10.842868478 -10.842868478 Force two-norm initial, final = 0.0138915 4.19306e-07 Force max component initial, final = 0.0120247 3.87896e-07 Final line search alpha, max atom move = 1 3.87896e-07 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2995 | 4.2995 | 4.2995 | 0.0 | 88.62 Neigh | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.04 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 2.27 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.45 Other | | 0.4176 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1610083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610083 -10.842936 -10.842936 0.083421957 -0.045173419 0.16146449 0.1339748 -10.842936 0 1610100 -10.842937 -10.842937 -0.016998729 -0.016567858 -0.017253807 -0.017174522 -10.842937 0 1610200 -10.842937 -10.842937 -0.064777295 -0.002783084 -0.13985172 -0.051697078 -10.842937 0 1610300 -10.842937 -10.842937 6.3697885e-05 0.0081358849 -0.0036352565 -0.0043095348 -10.842937 0 1610400 -10.842937 -10.842937 0.0001590835 0.0002834575 4.04742e-05 0.00015331882 -10.842937 0 1610448 -10.842937 -10.842937 1.5732211e-06 6.7842414e-07 3.2047982e-06 8.3644103e-07 -10.842937 0 Loop time of 2.16997 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8429358831 -10.8429367977 -10.8429367977 Force two-norm initial, final = 0.000981978 1.68772e-07 Force max component initial, final = 0.000424019 3.72805e-08 Final line search alpha, max atom move = 0.5 1.86402e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9093 | 1.9093 | 1.9093 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09425 | 0.09425 | 0.09425 | 0.0 | 4.34 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.1655 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610448 -10.84397 -10.84397 -1.6337488 0.92535056 -1.7331536 -4.0934433 -10.84397 0 1610500 -10.843979 -10.843979 0.034366402 0.063731311 0.017357718 0.022010178 -10.843979 0 1610600 -10.84398 -10.84398 0.0080926359 -0.0062311744 0.013304815 0.017204267 -10.84398 0 1610700 -10.84398 -10.84398 0.016919441 0.027481995 -0.023370033 0.04664636 -10.84398 0 1610800 -10.84398 -10.84398 0.00068897692 0.00014414757 0.0019995151 -7.6731867e-05 -10.84398 0 1610900 -10.84398 -10.84398 -1.2086756e-05 0.00012691306 8.0311843e-05 -0.00024348517 -10.84398 0 1611000 -10.84398 -10.84398 0.00032040708 0.00015456911 0.00012553487 0.00068111726 -10.84398 0 1611100 -10.84398 -10.84398 -7.6785767e-06 -1.478357e-05 -1.4132952e-05 5.8807923e-06 -10.84398 0 1611125 -10.84398 -10.84398 -3.5358159e-07 -4.8469782e-07 -3.9153659e-07 -1.8451036e-07 -10.84398 0 Loop time of 4.08411 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8439699302 -10.8439796515 -10.8439796515 Force two-norm initial, final = 0.0121853 2.25274e-09 Force max component initial, final = 0.0107497 1.27277e-09 Final line search alpha, max atom move = 1 1.27277e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6401 | 3.6401 | 3.6401 | 0.0 | 89.13 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.05 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 1.49 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.03 Other | | 0.3795 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1611125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611125 -10.845901 -10.845901 -2.7674112 2.9167936 -3.5172488 -7.7017784 -10.845901 0 1611200 -10.845935 -10.845935 0.27900091 -0.17188004 0.61714973 0.39173303 -10.845935 0 1611300 -10.845936 -10.845936 0.066020386 0.17851763 -0.0053615964 0.024905127 -10.845936 0 1611400 -10.845936 -10.845936 0.025789423 -0.08259561 0.11527865 0.044685225 -10.845936 0 1611500 -10.845936 -10.845936 0.010860202 0.029833904 -0.015773849 0.018520552 -10.845936 0 1611600 -10.845936 -10.845936 0.012101583 0.018041865 0.013612358 0.004650525 -10.845936 0 1611700 -10.845936 -10.845936 0.0053483231 0.0034148137 0.0055067718 0.0071233836 -10.845936 0 1611800 -10.845936 -10.845936 0.0038236478 0.0073056156 0.002890397 0.0012749307 -10.845936 0 1611900 -10.845936 -10.845936 0.00064165389 -0.0018689174 0.0029505905 0.0008432885 -10.845936 0 1612000 -10.845936 -10.845936 -3.1637331e-05 -0.000100278 -0.00042137023 0.00042673624 -10.845936 0 1612043 -10.845936 -10.845936 0.00011192146 7.9832265e-05 7.920871e-05 0.0001767234 -10.845936 0 Loop time of 5.5196 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 = -10.8459009538 -10.8459358408 -10.8459358408 Force two-norm initial, final = 0.0239961 6.07975e-07 Force max component initial, final = 0.0202244 4.64074e-07 Final line search alpha, max atom move = 1 4.64074e-07 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7307 | 4.7307 | 4.7307 | 0.0 | 85.71 Neigh | 0.02684 | 0.02684 | 0.02684 | 0.0 | 0.49 Comm | 0.25314 | 0.25314 | 0.25314 | 0.0 | 4.59 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.40 Other | | 0.4865 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1612043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612043 -10.848623 -10.848623 -3.596798 5.233015 -5.2445566 -10.778853 -10.848623 0 1612100 -10.848691 -10.848691 -0.029990482 -0.34944375 0.23701677 0.022455535 -10.848691 0 1612200 -10.848692 -10.848692 -0.02430532 -0.03441468 -0.013445596 -0.025055686 -10.848692 0 1612300 -10.848693 -10.848693 -0.010583472 -0.056206039 -0.0037757466 0.028231369 -10.848693 0 1612400 -10.848693 -10.848693 0.01767955 0.0088934987 0.027175141 0.016970009 -10.848693 0 1612500 -10.848693 -10.848693 -0.00012208497 -0.00038117626 0.00012202049 -0.00010709913 -10.848693 0 1612600 -10.848693 -10.848693 6.1722621e-05 -0.00024394757 0.00040375169 2.5363743e-05 -10.848693 0 1612641 -10.848693 -10.848693 -4.4847114e-05 -3.2798815e-05 -6.2463455e-05 -3.9279073e-05 -10.848693 0 Loop time of 3.59836 on 1 procs for 598 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 = -10.848623037 -10.8486925336 -10.8486925336 Force two-norm initial, final = 0.0349909 2.26849e-07 Force max component initial, final = 0.0283017 1.63997e-07 Final line search alpha, max atom move = 1 1.63997e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0593 | 3.0593 | 3.0593 | 0.0 | 85.02 Neigh | 0.023682 | 0.023682 | 0.023682 | 0.0 | 0.66 Comm | 0.12334 | 0.12334 | 0.12334 | 0.0 | 3.43 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.60 Other | | 0.3702 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1612641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612641 -10.851952 -10.851952 -4.1907606 7.4940316 -6.925989 -13.140324 -10.851952 0 1612700 -10.852054 -10.852054 -0.69573548 -1.7497566 -1.2082165 0.87076661 -10.852054 0 1612800 -10.852056 -10.852056 -0.017243998 -0.053193091 0.14339827 -0.14193717 -10.852056 0 1612900 -10.852056 -10.852056 -0.0057898102 -0.0016319791 0.0011606918 -0.016898143 -10.852056 0 1613000 -10.852056 -10.852056 -2.9741791e-05 0.00050653752 -0.00035535072 -0.00024041217 -10.852056 0 1613062 -10.852056 -10.852056 -8.9933195e-05 -9.2381991e-05 -8.4895258e-05 -9.2522336e-05 -10.852056 0 Loop time of 2.54573 on 1 procs for 421 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 = -10.8519523789 -10.85205632 -10.85205632 Force two-norm initial, final = 0.0444243 4.70567e-07 Force max component initial, final = 0.0344977 2.42917e-07 Final line search alpha, max atom move = 1 2.42917e-07 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1641 | 2.1641 | 2.1641 | 0.0 | 85.01 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.89 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 1.39 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.81 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.03 Other | | 0.3021 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1613062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613062 -10.855581 -10.855581 -4.5072932 9.3551244 -8.526636 -14.350368 -10.855581 0 1613100 -10.855698 -10.855698 -0.24780368 0.12698163 -0.38974735 -0.48064531 -10.855698 0 1613200 -10.855704 -10.855704 0.076484825 -0.032157322 -0.12632515 0.38793695 -10.855704 0 1613300 -10.855704 -10.855704 -0.025420886 -0.021866941 0.066344364 -0.12074008 -10.855704 0 1613400 -10.855705 -10.855705 -0.049883995 -0.034297715 -0.12359792 0.008243654 -10.855705 0 1613500 -10.855705 -10.855705 -0.0014668312 0.01366047 0.034851547 -0.052912511 -10.855705 0 1613600 -10.855705 -10.855705 -0.0014061887 -0.00066541612 0.00018332245 -0.0037364725 -10.855705 0 1613700 -10.855705 -10.855705 -0.00010389734 -6.5986939e-05 -0.0001258548 -0.00011985028 -10.855705 0 1613708 -10.855705 -10.855705 -0.00011219593 -0.00030825474 -0.00033729926 0.00030896621 -10.855705 0 Loop time of 3.95779 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8555809154 -10.8557045848 -10.8557045848 Force two-norm initial, final = 0.0509793 1.44893e-06 Force max component initial, final = 0.0376687 8.85363e-07 Final line search alpha, max atom move = 1 8.85363e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3689 | 3.3689 | 3.3689 | 0.0 | 85.12 Neigh | 0.041098 | 0.041098 | 0.041098 | 0.0 | 1.04 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 3.89 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.03 Other | | 0.3924 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1613708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613708 -10.859009 -10.859009 -4.3067872 10.485773 -9.9297817 -13.476353 -10.859009 0 1613800 -10.859118 -10.859118 0.02933149 -0.23064278 -0.071825691 0.39046294 -10.859118 0 1613900 -10.859119 -10.859119 0.13792225 0.1635586 0.024403445 0.2258047 -10.859119 0 1614000 -10.85912 -10.85912 0.089272789 0.10809715 0.014832797 0.14488842 -10.85912 0 1614100 -10.85912 -10.85912 -0.015740742 -0.0045378162 -0.0086001596 -0.03408425 -10.85912 0 1614200 -10.85912 -10.85912 -0.042613688 0.016033309 -0.074350195 -0.069524178 -10.85912 0 1614300 -10.85912 -10.85912 -0.016653719 -0.0082617728 -0.022795616 -0.018903767 -10.85912 0 1614400 -10.85912 -10.85912 -0.0042722719 -0.013753439 -0.0070792374 0.0080158604 -10.85912 0 1614500 -10.85912 -10.85912 1.1074801e-05 1.5446969e-05 9.5834523e-06 8.1939819e-06 -10.85912 0 1614530 -10.85912 -10.85912 -3.7614498e-05 -3.5723977e-05 -4.4863004e-05 -3.2256514e-05 -10.85912 0 Loop time of 4.97606 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 = -10.8590094411 -10.8591201772 -10.8591201772 Force two-norm initial, final = 0.0524758 1.78777e-07 Force max component initial, final = 0.0353687 1.17747e-07 Final line search alpha, max atom move = 1 1.17747e-07 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2243 | 4.2243 | 4.2243 | 0.0 | 84.89 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.48 Comm | 0.24137 | 0.24137 | 0.24137 | 0.0 | 4.85 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.44 Other | | 0.4643 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1614530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614530 -10.861501 -10.861501 -3.2673587 10.82821 -10.938427 -9.6918589 -10.861501 0 1614600 -10.861559 -10.861559 0.55427469 0.18569954 0.69930933 0.77781522 -10.861559 0 1614700 -10.861563 -10.861563 -0.16487975 -0.10891218 -0.4793308 0.093603715 -10.861563 0 1614800 -10.861564 -10.861564 -0.15582035 -0.080757616 -0.1034617 -0.28324174 -10.861564 0 1614900 -10.861564 -10.861564 -0.054742421 -0.085233814 -0.023084986 -0.055908462 -10.861564 0 1615000 -10.861564 -10.861564 -0.026502628 -0.013877653 -0.03752525 -0.02810498 -10.861564 0 1615100 -10.861564 -10.861564 0.00043880345 0.00052984654 0.0004908157 0.0002957481 -10.861564 0 1615200 -10.861564 -10.861564 -0.00040096908 -0.00060756056 -0.00049676893 -9.8577763e-05 -10.861564 0 1615246 -10.861564 -10.861564 2.1466471e-06 5.5855911e-07 -1.6334135e-06 7.5147957e-06 -10.861564 0 Loop time of 4.36202 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8615014365 -10.8615642321 -10.8615642321 Force two-norm initial, final = 0.0480984 7.54732e-08 Force max component initial, final = 0.0287036 1.97207e-08 Final line search alpha, max atom move = 0.5 9.86034e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7419 | 3.7419 | 3.7419 | 0.0 | 85.78 Neigh | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.57 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 3.21 Output | 0.020591 | 0.020591 | 0.020591 | 0.0 | 0.47 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.4332 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1615246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615246 -10.862192 -10.862192 -0.87175164 11.227487 -11.283669 -2.5590723 -10.862192 0 1615300 -10.862208 -10.862208 0.027343399 0.047122251 0.092150346 -0.057242399 -10.862208 0 1615400 -10.862208 -10.862208 0.011022157 -0.071388918 0.026639014 0.077816375 -10.862208 0 1615500 -10.862208 -10.862208 0.0041461378 -0.0040663716 0.048485587 -0.031980802 -10.862208 0 1615600 -10.862208 -10.862208 -0.024521771 -0.026593848 -0.018682592 -0.028288874 -10.862208 0 1615700 -10.862208 -10.862208 -0.0021029034 -0.0073877651 -0.0019870908 0.0030661457 -10.862208 0 1615719 -10.862208 -10.862208 0.00050100926 -0.00015091863 0.00084387742 0.000810069 -10.862208 0 Loop time of 2.85335 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8621922453 -10.86220788 -10.86220788 Force two-norm initial, final = 0.0423579 4.08965e-06 Force max component initial, final = 0.0296063 2.21472e-06 Final line search alpha, max atom move = 1 2.21472e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3714 | 2.3714 | 2.3714 | 0.0 | 83.11 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.75 Comm | 0.094288 | 0.094288 | 0.094288 | 0.0 | 3.30 Output | 0.016445 | 0.016445 | 0.016445 | 0.0 | 0.58 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.03 Other | | 0.3487 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1615719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615719 -10.860336 -10.860336 2.5874508 10.975682 -10.826382 7.613053 -10.860336 0 1615800 -10.86038 -10.86038 0.11066132 0.60203467 -0.3022055 0.032154787 -10.86038 0 1615900 -10.86038 -10.86038 -0.074951542 -0.074299611 -0.064691509 -0.085863507 -10.86038 0 1616000 -10.860381 -10.860381 0.01703632 0.027941575 0.041211793 -0.018044408 -10.860381 0 1616100 -10.860381 -10.860381 -0.034654668 -0.062313299 -0.044134578 0.0024838724 -10.860381 0 1616200 -10.860381 -10.860381 0.0049145165 0.007891878 0.0056248692 0.0012268024 -10.860381 0 1616287 -10.860381 -10.860381 -4.7341207e-07 -1.3728747e-06 -3.1367692e-06 3.0894076e-06 -10.860381 0 Loop time of 3.46548 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 = -10.8603359762 -10.8603807315 -10.8603807315 Force two-norm initial, final = 0.0453939 2.70765e-08 Force max component initial, final = 0.0287973 8.23305e-09 Final line search alpha, max atom move = 1 8.23305e-09 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0055 | 3.0055 | 3.0055 | 0.0 | 86.73 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.63 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 3.89 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.59 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.03 Other | | 0.2817 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1616287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616287 -10.855615 -10.855615 6.5004215 9.6238767 -9.6694849 19.546873 -10.855615 0 1616300 -10.855787 -10.855787 0.50742293 0.53638736 1.2014521 -0.21557071 -10.855787 0 1616400 -10.855828 -10.855828 0.00718122 -0.19548105 -0.035755011 0.25277972 -10.855828 0 1616500 -10.855829 -10.855829 -0.0034521523 0.021376562 -0.003033441 -0.028699578 -10.855829 0 1616600 -10.855829 -10.855829 -0.00057682605 0.0030847665 -0.00077917814 -0.0040360665 -10.855829 0 1616674 -10.855829 -10.855829 -0.00025048744 -0.0012028805 0.00039139732 6.0020897e-05 -10.855829 0 Loop time of 2.38543 on 1 procs for 387 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 = -10.8556151585 -10.8558285717 -10.8558285717 Force two-norm initial, final = 0.0637004 3.35977e-06 Force max component initial, final = 0.0512902 3.15653e-06 Final line search alpha, max atom move = 1 3.15653e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 82.41 Neigh | 0.06898 | 0.06898 | 0.06898 | 0.0 | 2.89 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 4.70 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.03 Other | | 0.2376 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 1616674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616674 -10.848354 -10.848354 10.098754 7.2798315 -8.0438437 31.060274 -10.848354 0 1616700 -10.8488 -10.8488 0.067534263 0.52877785 -0.31851393 -0.0076611306 -10.8488 0 1616800 -10.84885 -10.84885 -0.12855106 -0.19311969 0.0077622786 -0.20029576 -10.84885 0 1616900 -10.848851 -10.848851 -0.13449748 -0.053861685 -0.3542 0.0045692549 -10.848851 0 1617000 -10.848851 -10.848851 -0.087475505 -0.20690128 0.0084830688 -0.064008302 -10.848851 0 1617100 -10.848852 -10.848852 -0.0092190278 -0.028206802 0.003579746 -0.0030300276 -10.848852 0 1617200 -10.848852 -10.848852 0.012988247 0.0174939 -0.010636659 0.032107501 -10.848852 0 1617300 -10.848852 -10.848852 -0.0099208242 0.022774903 -0.034050672 -0.018486704 -10.848852 0 1617400 -10.848852 -10.848852 0.0028898008 6.3386344e-05 0.0012312953 0.0073747209 -10.848852 0 1617500 -10.848852 -10.848852 -0.0007881326 -0.0054693392 -0.0026079278 0.0057128691 -10.848852 0 1617600 -10.848852 -10.848852 -0.0002145712 -0.00031946764 -0.00033530513 1.105917e-05 -10.848852 0 1617628 -10.848852 -10.848852 0.00045644309 0.0007266571 0.00073978588 -9.71137e-05 -10.848852 0 Loop time of 5.8237 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 = -10.8483535851 -10.8488518353 -10.8488518353 Force two-norm initial, final = 0.0883875 2.77312e-06 Force max component initial, final = 0.0815181 1.94255e-06 Final line search alpha, max atom move = 1 1.94255e-06 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9193 | 4.9193 | 4.9193 | 0.0 | 84.47 Neigh | 0.029132 | 0.029132 | 0.029132 | 0.0 | 0.50 Comm | 0.26769 | 0.26769 | 0.26769 | 0.0 | 4.60 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.31 Other | | 0.5889 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1617628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617628 -10.839375 -10.839375 12.677492 4.3755315 -6.2787069 39.935652 -10.839375 0 1617700 -10.840134 -10.840134 -0.52336955 -0.17440101 -1.1223412 -0.27336646 -10.840134 0 1617800 -10.840153 -10.840153 0.31813593 0.54023756 -0.29278169 0.70695191 -10.840153 0 1617900 -10.840162 -10.840162 -0.59087737 -1.0245048 -0.33390528 -0.41422197 -10.840162 0 1618000 -10.840163 -10.840163 -0.031678075 -0.039389171 -0.045453099 -0.010191954 -10.840163 0 1618100 -10.840163 -10.840163 -0.0062542392 -0.011167932 -0.0054895621 -0.0021052237 -10.840163 0 1618200 -10.840163 -10.840163 -0.014559047 -0.011358112 -0.025768352 -0.0065506772 -10.840163 0 1618300 -10.840163 -10.840163 -0.00079178618 -0.0012523027 -0.0010176597 -0.00010539611 -10.840163 0 1618334 -10.840163 -10.840163 -3.3140778e-06 -3.1704868e-05 2.0328516e-05 1.4341187e-06 -10.840163 0 Loop time of 4.3614 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8393746841 -10.8401625781 -10.8401625781 Force two-norm initial, final = 0.109436 6.15163e-07 Force max component initial, final = 0.104847 1.38479e-07 Final line search alpha, max atom move = 0.5 6.92395e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7197 | 3.7197 | 3.7197 | 0.0 | 85.29 Neigh | 0.092832 | 0.092832 | 0.092832 | 0.0 | 2.13 Comm | 0.16498 | 0.16498 | 0.16498 | 0.0 | 3.78 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.03 Other | | 0.3823 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618334 -10.829625 -10.829625 14.199185 1.6696563 -4.5658622 45.493762 -10.829625 0 1618400 -10.83059 -10.83059 -0.97458544 -0.68683185 -1.7662451 -0.47067937 -10.83059 0 1618500 -10.830608 -10.830608 -0.41831082 -0.23799485 -0.6227258 -0.39421182 -10.830608 0 1618600 -10.83061 -10.83061 -0.37866446 -0.31205518 -0.71482944 -0.10910874 -10.83061 0 1618700 -10.830612 -10.830612 0.12569621 0.023185883 0.2426778 0.11122494 -10.830612 0 1618800 -10.830612 -10.830612 0.011778681 -0.0034521011 -0.015104675 0.053892819 -10.830612 0 1618900 -10.830612 -10.830612 0.00079336858 -0.01471582 -0.011070482 0.028166408 -10.830612 0 1619000 -10.830612 -10.830612 -0.00094830474 -0.003179452 -0.0049193991 0.0052539369 -10.830612 0 1619062 -10.830612 -10.830612 -0.00047762581 -0.00042841275 -0.00064835269 -0.000356112 -10.830612 0 Loop time of 4.46373 on 1 procs for 728 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 = -10.829624832 -10.8306122308 -10.8306122308 Force two-norm initial, final = 0.12318 2.39183e-06 Force max component initial, final = 0.119491 1.70381e-06 Final line search alpha, max atom move = 1 1.70381e-06 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6922 | 3.6922 | 3.6922 | 0.0 | 82.72 Neigh | 0.073254 | 0.073254 | 0.073254 | 0.0 | 1.64 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 3.25 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.03 Other | | 0.5517 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1619062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619062 -10.819923 -10.819923 14.85047 -0.31242628 -3.0765958 47.940433 -10.819923 0 1619100 -10.820939 -10.820939 0.62065438 0.79269417 0.49734136 0.57192761 -10.820939 0 1619200 -10.820984 -10.820984 -0.016026066 -0.07516169 -0.033535842 0.060619333 -10.820984 0 1619300 -10.820985 -10.820985 0.054709345 0.066878295 0.062809777 0.034439962 -10.820985 0 1619400 -10.820985 -10.820985 -0.001052413 -0.0012298128 -0.0034348185 0.0015073922 -10.820985 0 1619500 -10.820985 -10.820985 0.00079907695 0.00031592072 0.0012388336 0.00084247651 -10.820985 0 1619600 -10.820985 -10.820985 -3.9124016e-06 5.9948172e-05 -7.1429896e-05 -2.5548059e-07 -10.820985 0 1619645 -10.820985 -10.820985 -1.3350483e-05 -5.9620802e-06 -2.1045858e-05 -1.3043512e-05 -10.820985 0 Loop time of 3.58038 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 = -10.8199228948 -10.8209846971 -10.8209846971 Force two-norm initial, final = 0.129286 6.92013e-08 Force max component initial, final = 0.125981 5.53352e-08 Final line search alpha, max atom move = 1 5.53352e-08 Iterations, force evaluations = 583 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9849 | 2.9849 | 2.9849 | 0.0 | 83.37 Neigh | 0.073426 | 0.073426 | 0.073426 | 0.0 | 2.05 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 3.34 Output | 0.016548 | 0.016548 | 0.016548 | 0.0 | 0.46 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.03 Other | | 0.3849 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619645 -10.810857 -10.810857 14.720348 -1.4884351 -1.9120686 47.561549 -10.810857 0 1619700 -10.811848 -10.811848 -0.023461936 -0.779274 -0.17268221 0.8815704 -10.811848 0 1619800 -10.811875 -10.811875 0.095038922 0.35006359 0.27560022 -0.34054704 -10.811875 0 1619900 -10.811876 -10.811876 0.098337361 0.12865127 -0.041342037 0.20770285 -10.811876 0 1620000 -10.811876 -10.811876 -0.059885315 -0.045027857 -0.059571092 -0.075056995 -10.811876 0 1620100 -10.811876 -10.811876 0.00024242534 0.0012859338 -0.0001200773 -0.00043858042 -10.811876 0 1620148 -10.811876 -10.811876 0.00043621878 0.00064993724 0.0002222079 0.00043651121 -10.811876 0 Loop time of 3.10257 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 = -10.8108569586 -10.811875835 -10.811875835 Force two-norm initial, final = 0.128088 2.28005e-06 Force max component initial, final = 0.125056 1.71015e-06 Final line search alpha, max atom move = 1 1.71015e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7085 | 2.7085 | 2.7085 | 0.0 | 87.30 Neigh | 0.046517 | 0.046517 | 0.046517 | 0.0 | 1.50 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 1.26 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.03 Other | | 0.3073 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1620148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620148 -10.802766 -10.802766 13.918667 -2.0441972 -1.0847727 44.884969 -10.802766 0 1620200 -10.803619 -10.803619 -0.48518606 -0.43531099 -0.6109375 -0.40930969 -10.803619 0 1620300 -10.803658 -10.803658 0.11413243 0.18266161 -0.15115318 0.31088886 -10.803658 0 1620400 -10.803658 -10.803658 -0.16115551 -0.30657929 -0.13873501 -0.038152242 -10.803658 0 1620500 -10.803659 -10.803659 -0.13205578 0.042220795 -0.34745208 -0.090936057 -10.803659 0 1620600 -10.803659 -10.803659 -0.037912316 -0.095035473 -0.024389352 0.0056878774 -10.803659 0 1620700 -10.80366 -10.80366 -0.074572442 -0.087253849 -0.056206571 -0.080256907 -10.80366 0 1620800 -10.80366 -10.80366 -0.14220579 -0.15141135 -0.053029123 -0.2221769 -10.80366 0 1620900 -10.80366 -10.80366 -0.001230887 -0.0011871632 -0.0025246808 1.9183097e-05 -10.80366 0 1621000 -10.80366 -10.80366 0.00012756829 -0.00038512737 -0.00013406715 0.00090189939 -10.80366 0 1621023 -10.80366 -10.80366 -0.00051298134 -0.00010635015 -0.0014580422 2.5448302e-05 -10.80366 0 Loop time of 5.08542 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8027662594 -10.8036596507 -10.8036596507 Force two-norm initial, final = 0.120822 3.96744e-06 Force max component initial, final = 0.118089 3.838e-06 Final line search alpha, max atom move = 1 3.838e-06 Iterations, force evaluations = 875 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1928 | 4.1928 | 4.1928 | 0.0 | 82.45 Neigh | 0.096333 | 0.096333 | 0.096333 | 0.0 | 1.89 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 3.43 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.01806 | 0.01806 | 0.01806 | 0.0 | 0.36 Other | | 0.6033 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 27 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 : 1621023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621023 -10.795779 -10.795779 12.38493 -2.5838292 -0.62816208 40.366781 -10.795779 0 1621100 -10.796476 -10.796476 -2.3144569 -2.3531969 -2.7484823 -1.8416916 -10.796476 0 1621200 -10.796499 -10.796499 -0.035766349 -0.026963974 0.012521793 -0.092856867 -10.796499 0 1621300 -10.796499 -10.796499 0.00273658 0.0026666294 -0.0042871896 0.0098303001 -10.796499 0 1621400 -10.796499 -10.796499 0.00011363514 4.5096226e-05 8.4849973e-06 0.00028732419 -10.796499 0 1621500 -10.796499 -10.796499 1.843206e-05 4.2430043e-05 8.8408132e-05 -7.5541995e-05 -10.796499 0 1621600 -10.796499 -10.796499 -2.5626481e-06 -2.2534633e-06 -2.9647408e-06 -2.46974e-06 -10.796499 0 1621656 -10.796499 -10.796499 -1.4425052e-06 5.1221973e-06 1.206352e-06 -1.0656065e-05 -10.796499 0 Loop time of 3.86336 on 1 procs for 633 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 = -10.7957791117 -10.7964993671 -10.7964993671 Force two-norm initial, final = 0.108725 3.19096e-08 Force max component initial, final = 0.106264 2.80511e-08 Final line search alpha, max atom move = 1 2.80511e-08 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3065 | 3.3065 | 3.3065 | 0.0 | 85.59 Neigh | 0.068081 | 0.068081 | 0.068081 | 0.0 | 1.76 Comm | 0.076765 | 0.076765 | 0.076765 | 0.0 | 1.99 Output | 0.020512 | 0.020512 | 0.020512 | 0.0 | 0.53 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.03 Other | | 0.3903 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621656 -10.789865 -10.789865 10.261912 -3.3650419 -0.3435506 34.494329 -10.789865 0 1621700 -10.790364 -10.790364 1.5904071 2.6917484 1.9788873 0.10058555 -10.790364 0 1621800 -10.790399 -10.790399 0.017386091 0.063570714 -0.036116679 0.024704238 -10.790399 0 1621900 -10.790399 -10.790399 0.049264584 0.007471214 0.018250785 0.12207175 -10.790399 0 1622000 -10.790399 -10.790399 0.0031210658 -0.00095267975 -0.00040981818 0.010725695 -10.790399 0 1622100 -10.790399 -10.790399 0.00025329622 7.8385424e-05 0.00030115439 0.00038034883 -10.790399 0 1622200 -10.790399 -10.790399 -7.4752131e-06 -8.8679918e-06 -8.0215342e-06 -5.5361135e-06 -10.790399 0 1622300 -10.790399 -10.790399 -1.7104505e-07 -2.1847913e-07 -1.7420475e-07 -1.2045126e-07 -10.790399 0 1622304 -10.790399 -10.790399 -4.6447619e-07 -3.4942674e-07 -1.1423695e-08 -1.0325781e-06 -10.790399 0 Loop time of 3.95474 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 = -10.7898652955 -10.7903992762 -10.7903992762 Force two-norm initial, final = 0.0931734 2.87877e-09 Force max component initial, final = 0.0908544 2.71966e-09 Final line search alpha, max atom move = 1 2.71966e-09 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3662 | 3.3662 | 3.3662 | 0.0 | 85.12 Neigh | 0.064807 | 0.064807 | 0.064807 | 0.0 | 1.64 Comm | 0.18317 | 0.18317 | 0.18317 | 0.0 | 4.63 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.55 Other | | 0.3186 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622304 -10.78494 -10.78494 8.4057986 -3.3878562 -0.013452193 28.618704 -10.78494 0 1622400 -10.785314 -10.785314 -0.0010364656 0.13555679 -0.10159029 -0.037075892 -10.785314 0 1622500 -10.785315 -10.785315 0.05005791 0.10536557 0.022623127 0.022185036 -10.785315 0 1622600 -10.785315 -10.785315 0.028392163 0.033469127 0.036360727 0.015346636 -10.785315 0 1622700 -10.785316 -10.785316 -0.006497446 -0.0015986399 -0.0096442781 -0.0082494201 -10.785316 0 1622800 -10.785316 -10.785316 -0.012694248 -0.022010707 -0.0083022067 -0.0077698308 -10.785316 0 1622900 -10.785316 -10.785316 -0.0036311433 -0.0013893249 -0.009723237 0.00021913213 -10.785316 0 1623000 -10.785316 -10.785316 7.7776042e-05 -0.00056351199 0.00024991911 0.00054692101 -10.785316 0 1623010 -10.785316 -10.785316 -8.3471886e-08 -2.7830471e-06 3.0978538e-07 2.222846e-06 -10.785316 0 Loop time of 4.25053 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7849395313 -10.7853155283 -10.7853155283 Force two-norm initial, final = 0.0774995 7.24754e-07 Force max component initial, final = 0.0754141 1.56171e-07 Final line search alpha, max atom move = 0.5 7.80855e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6186 | 3.6186 | 3.6186 | 0.0 | 85.13 Neigh | 0.047347 | 0.047347 | 0.047347 | 0.0 | 1.11 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 2.42 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.03 Other | | 0.48 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623010 -10.780965 -10.780965 7.0382503 -2.5590695 0.34595118 23.327869 -10.780965 0 1623100 -10.781218 -10.781218 -0.19953387 -0.059468959 -0.12913657 -0.40999607 -10.781218 0 1623200 -10.781219 -10.781219 -0.10152986 -0.13222894 -0.086811044 -0.085549596 -10.781219 0 1623300 -10.781219 -10.781219 0.003406252 0.063291516 -0.11216905 0.05909629 -10.781219 0 1623400 -10.781219 -10.781219 -0.008368712 0.0063368809 -0.0086039765 -0.02283904 -10.781219 0 1623500 -10.781219 -10.781219 0.00052163203 -0.00081571538 0.014705164 -0.012324553 -10.781219 0 1623600 -10.781219 -10.781219 0.00015083093 7.9200036e-05 0.00031582922 5.7463535e-05 -10.781219 0 1623700 -10.781219 -10.781219 0.00016932523 0.00017952473 0.00016644749 0.00016200348 -10.781219 0 1623726 -10.781219 -10.781219 -1.7135536e-08 -2.3207729e-07 -7.9257977e-08 2.5992866e-07 -10.781219 0 Loop time of 4.391 on 1 procs for 716 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7809645823 -10.7812192009 -10.7812192009 Force two-norm initial, final = 0.0631268 1.85875e-08 Force max component initial, final = 0.0614966 3.64693e-09 Final line search alpha, max atom move = 0.5 1.82346e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.811 | 3.811 | 3.811 | 0.0 | 86.79 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 0.61 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 4.58 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.50 Other | | 0.33 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1623726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623726 -10.777931 -10.777931 5.7649315 -1.4719105 0.62238035 18.144325 -10.777931 0 1623800 -10.778084 -10.778084 0.069876707 -0.057856842 0.0052519381 0.26223503 -10.778084 0 1623900 -10.778087 -10.778087 0.005170976 -0.0065607947 -0.045224901 0.067298624 -10.778087 0 1624000 -10.778089 -10.778089 0.011481819 -0.023558802 -0.0075025167 0.065506777 -10.778089 0 1624100 -10.778089 -10.778089 0.026131522 0.001305853 0.055805808 0.021282904 -10.778089 0 1624200 -10.778089 -10.778089 0.0098531384 0.016660699 -0.01091217 0.023810886 -10.778089 0 1624300 -10.778089 -10.778089 -0.0017246318 -0.0065315092 0.0020887253 -0.00073111161 -10.778089 0 1624400 -10.778089 -10.778089 -0.0026202425 -0.0017767898 -0.0032335866 -0.002850351 -10.778089 0 1624500 -10.778089 -10.778089 0.00096800492 0.00081452504 0.0012475537 0.000841936 -10.778089 0 1624600 -10.778089 -10.778089 -2.4485402e-06 -0.00013521325 -4.1052344e-05 0.00016891997 -10.778089 0 1624700 -10.778089 -10.778089 -1.1478578e-05 -1.4756028e-05 -5.5601374e-06 -1.4119569e-05 -10.778089 0 1624800 -10.778089 -10.778089 -9.8138205e-07 -1.2388138e-06 3.2650291e-07 -2.0318353e-06 -10.778089 0 1624900 -10.778089 -10.778089 -1.3225681e-07 -1.0413089e-07 -5.1894531e-07 2.2630578e-07 -10.778089 0 1625000 -10.778089 -10.778089 1.1923888e-07 1.1872715e-07 1.413535e-07 9.7635991e-08 -10.778089 0 1625091 -10.778089 -10.778089 1.9731805e-10 -1.0864778e-11 4.1824627e-11 5.6099432e-10 -10.778089 0 Loop time of 8.19526 on 1 procs for 1365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7779312748 -10.7780891741 -10.7780891741 Force two-norm initial, final = 0.0490036 1.51902e-12 Force max component initial, final = 0.0478484 1.47943e-12 Final line search alpha, max atom move = 1 1.47943e-12 Iterations, force evaluations = 1365 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1421 | 7.1421 | 7.1421 | 0.0 | 87.15 Neigh | 0.047492 | 0.047492 | 0.047492 | 0.0 | 0.58 Comm | 0.18711 | 0.18711 | 0.18711 | 0.0 | 2.28 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.03 Other | | 0.8154 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625091 -10.775808 -10.775808 4.3749463 -0.56442898 0.72955022 12.959718 -10.775808 0 1625100 -10.775866 -10.775866 1.0196221 -3.4721953 -3.2022506 9.733312 -10.775866 0 1625200 -10.775891 -10.775891 0.0080274302 0.017749377 0.013119255 -0.0067863419 -10.775891 0 1625300 -10.775891 -10.775891 -0.0064152038 0.0085860758 -0.037017794 0.0091861072 -10.775891 0 1625400 -10.775891 -10.775891 -0.0031308419 -0.00083110446 -0.0083638125 -0.00019760876 -10.775891 0 1625500 -10.775891 -10.775891 -0.01586871 -0.0076837023 -0.027920721 -0.012001708 -10.775891 0 1625600 -10.775891 -10.775891 -0.00014431379 -0.00033440791 0.00010702167 -0.00020555515 -10.775891 0 1625700 -10.775891 -10.775891 -2.6794316e-05 -2.2237791e-05 5.9414345e-05 -0.0001175595 -10.775891 0 1625796 -10.775891 -10.775891 -4.430625e-07 -1.1875209e-06 3.4870416e-06 -3.6287081e-06 -10.775891 0 Loop time of 4.26294 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7758077674 -10.7758912125 -10.7758912125 Force two-norm initial, final = 0.0349715 1.67991e-08 Force max component initial, final = 0.0341859 9.57232e-09 Final line search alpha, max atom move = 0.5 4.78616e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5123 | 3.5123 | 3.5123 | 0.0 | 82.39 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 0.96 Comm | 0.19213 | 0.19213 | 0.19213 | 0.0 | 4.51 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.03 Other | | 0.5158 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 1625796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625796 -10.774545 -10.774545 2.7645274 -0.15249955 0.59546907 7.8506126 -10.774545 0 1625800 -10.77455 -10.77455 -3.9853441 -7.2916202 -8.4446124 3.7802005 -10.77455 0 1625900 -10.774577 -10.774577 -0.028170545 -0.083025728 -0.085002261 0.083516353 -10.774577 0 1626000 -10.774577 -10.774577 0.025242403 0.052799407 0.0022802498 0.020647552 -10.774577 0 1626100 -10.774577 -10.774577 0.006721608 0.0007504238 0.01428784 0.0051265599 -10.774577 0 1626200 -10.774577 -10.774577 -0.00017739224 -0.00051517894 0.00018522669 -0.00020222445 -10.774577 0 1626300 -10.774577 -10.774577 0.00015462864 0.00039673553 -0.00010738933 0.00017453971 -10.774577 0 1626351 -10.774577 -10.774577 -0.00021728426 -0.00039660288 6.2892484e-05 -0.00031814237 -10.774577 0 Loop time of 3.33027 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 = -10.7745447291 -10.7745768804 -10.7745768804 Force two-norm initial, final = 0.0212114 1.36061e-06 Force max component initial, final = 0.0207134 1.04656e-06 Final line search alpha, max atom move = 1 1.04656e-06 Iterations, force evaluations = 555 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7179 | 2.7179 | 2.7179 | 0.0 | 81.61 Neigh | 0.042146 | 0.042146 | 0.042146 | 0.0 | 1.27 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 3.54 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.03 Other | | 0.4511 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626351 -10.774089 -10.774089 1.0015889 -0.1582943 0.29895099 2.8641101 -10.774089 0 1626400 -10.774094 -10.774094 -0.15289154 -0.33034719 0.036557237 -0.16488468 -10.774094 0 1626500 -10.774094 -10.774094 -0.009091412 -0.0042866159 -0.013758925 -0.0092286949 -10.774094 0 1626600 -10.774094 -10.774094 -0.020818456 -0.0014727824 -0.044446863 -0.016535724 -10.774094 0 1626700 -10.774094 -10.774094 -0.0020519547 -0.004827489 0.00039040049 -0.0017187756 -10.774094 0 1626800 -10.774094 -10.774094 -0.00016665011 5.6748831e-05 -0.00029881457 -0.0002578846 -10.774094 0 1626810 -10.774094 -10.774094 -0.00010093955 -4.4058102e-05 -0.00018714294 -7.1617595e-05 -10.774094 0 Loop time of 2.73571 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7740891702 -10.7740943526 -10.7740943526 Force two-norm initial, final = 0.00779873 5.81939e-07 Force max component initial, final = 0.00755786 4.93857e-07 Final line search alpha, max atom move = 1 4.93857e-07 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2153 | 2.2153 | 2.2153 | 0.0 | 80.98 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.04 Comm | 0.093729 | 0.093729 | 0.093729 | 0.0 | 3.43 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.041544 | 0.041544 | 0.041544 | 0.0 | 1.52 Other | | 0.3839 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14599 ave 14599 max 14599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14599 Ave neighs/atom = 125.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626810 -10.77442 -10.77442 -0.66339634 -0.21123238 0.12206384 -1.9010205 -10.77442 0 1626900 -10.774423 -10.774423 0.037297779 0.085519088 0.046766665 -0.020392417 -10.774423 0 1627000 -10.774423 -10.774423 0.013003985 0.017618483 0.047701987 -0.026308514 -10.774423 0 1627100 -10.774423 -10.774423 0.0014977762 -0.00020375189 0.0023530696 0.0023440109 -10.774423 0 1627190 -10.774423 -10.774423 5.8329904e-06 1.0188597e-05 -4.7033037e-05 5.4343411e-05 -10.774423 0 Loop time of 2.26031 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7744198285 -10.7744226423 -10.7744226423 Force two-norm initial, final = 0.00520949 2.45518e-07 Force max component initial, final = 0.00501671 1.43409e-07 Final line search alpha, max atom move = 0.5 7.17045e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.912 | 1.912 | 1.912 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 4.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.03 Other | | 0.2363 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627190 -10.775547 -10.775547 -2.2852541 -0.18226673 -0.17398068 -6.4995149 -10.775547 0 1627200 -10.775566 -10.775566 -0.20859666 -0.25557585 -0.19714468 -0.17306944 -10.775566 0 1627300 -10.77557 -10.77557 -0.072772685 -0.053577697 -0.022023044 -0.14271731 -10.77557 0 1627400 -10.775571 -10.775571 -0.018916221 -0.085859076 -0.024404149 0.053514564 -10.775571 0 1627500 -10.775571 -10.775571 0.0029884054 0.039184124 -0.0044788842 -0.025740024 -10.775571 0 1627600 -10.775571 -10.775571 0.049930081 0.076879619 0.033864675 0.039045948 -10.775571 0 1627700 -10.775571 -10.775571 0.00055889299 -0.00039510954 0.0019386396 0.00013314893 -10.775571 0 1627800 -10.775571 -10.775571 -3.2757182e-05 2.7878502e-05 -4.3361619e-05 -8.2788429e-05 -10.775571 0 1627832 -10.775571 -10.775571 -3.1030385e-05 -3.7886576e-05 -7.7807733e-06 -4.7423807e-05 -10.775571 0 Loop time of 3.82122 on 1 procs for 642 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 = -10.7755469408 -10.7755707739 -10.7755707739 Force two-norm initial, final = 0.0175383 1.79184e-07 Force max component initial, final = 0.0171513 1.25142e-07 Final line search alpha, max atom move = 1 1.25142e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0863 | 3.0863 | 3.0863 | 0.0 | 80.77 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 5.83 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.03 Other | | 0.5097 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14591 ave 14591 max 14591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14591 Ave neighs/atom = 125.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627832 -10.777515 -10.777515 -3.7008076 0.18714157 -0.39514067 -10.894424 -10.777515 0 1627900 -10.77758 -10.77758 -0.27109676 -1.0064546 0.046405446 0.14675893 -10.77758 0 1628000 -10.777581 -10.777581 0.040064925 0.080903543 -0.0059036635 0.045194895 -10.777581 0 1628100 -10.777581 -10.777581 -0.0026270964 0.017330375 -0.051722497 0.026510833 -10.777581 0 1628200 -10.777581 -10.777581 -0.0022384394 0.00074776856 -0.0047894737 -0.002673613 -10.777581 0 1628300 -10.777581 -10.777581 -0.002460385 -0.0029085116 -0.00098324343 -0.0034893999 -10.777581 0 1628400 -10.777581 -10.777581 4.5237329e-06 -7.7411495e-07 9.8274919e-06 4.5178218e-06 -10.777581 0 1628447 -10.777581 -10.777581 1.8410847e-07 7.0668679e-07 -3.522656e-07 1.9790423e-07 -10.777581 0 Loop time of 3.67154 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 = -10.7775150169 -10.7775813625 -10.7775813625 Force two-norm initial, final = 0.0293861 2.95877e-09 Force max component initial, final = 0.0287454 1.86426e-09 Final line search alpha, max atom move = 1 1.86426e-09 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3073 | 3.3073 | 3.3073 | 0.0 | 90.08 Neigh | 0.0021493 | 0.0021493 | 0.0021493 | 0.0 | 0.06 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 3.26 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.03 Other | | 0.2411 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14611 ave 14611 max 14611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14611 Ave neighs/atom = 125.957 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 : 1628447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628447 -10.780373 -10.780373 -4.7848511 1.1009096 -0.38178935 -15.073673 -10.780373 0 1628500 -10.780496 -10.780496 -0.36827591 0.0054473388 -0.5326052 -0.57766986 -10.780496 0 1628600 -10.7805 -10.7805 0.03372228 0.1578158 -0.2973896 0.24074063 -10.7805 0 1628700 -10.780501 -10.780501 0.0081397039 -0.043294505 0.055128853 0.012584764 -10.780501 0 1628800 -10.780501 -10.780501 0.0022064184 0.037496335 -0.010195246 -0.020681833 -10.780501 0 1628900 -10.780501 -10.780501 -0.00042581371 -0.00027648345 0.00049981737 -0.001500775 -10.780501 0 1628944 -10.780501 -10.780501 -0.00030870836 -5.6298414e-05 -0.0001097175 -0.00076010916 -10.780501 0 Loop time of 2.97507 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 = -10.7803729577 -10.7805007444 -10.7805007444 Force two-norm initial, final = 0.0407377 2.2003e-06 Force max component initial, final = 0.0397646 2.00513e-06 Final line search alpha, max atom move = 1 2.00513e-06 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2507 | 2.2507 | 2.2507 | 0.0 | 75.65 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 0.94 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 4.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.03 Other | | 0.5509 | | | 18.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628944 -10.784154 -10.784154 -5.7284318 2.1926848 -0.19477905 -19.183201 -10.784154 0 1629000 -10.784348 -10.784348 -1.4936072 -2.3234911 -0.68768755 -1.4696429 -10.784348 0 1629100 -10.784359 -10.784359 0.58405485 0.66278662 0.92916644 0.16021147 -10.784359 0 1629200 -10.784361 -10.784361 -0.06477826 -0.25667692 0.21084187 -0.14849973 -10.784361 0 1629300 -10.784362 -10.784362 -0.017330995 0.071328511 -0.062288314 -0.061033183 -10.784362 0 1629400 -10.784363 -10.784363 0.025302868 -0.024445935 0.14640253 -0.046047992 -10.784363 0 1629500 -10.784363 -10.784363 -0.0045412002 0.0023128145 0.011806218 -0.027742633 -10.784363 0 1629600 -10.784363 -10.784363 -0.0044326797 0.0040471088 -0.0059477254 -0.011397422 -10.784363 0 1629667 -10.784363 -10.784363 -3.6239721e-06 -3.4312298e-05 0.0001578213 -0.00013438092 -10.784363 0 Loop time of 4.33467 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7841541404 -10.7843625579 -10.7843625579 Force two-norm initial, final = 0.0520099 6.86473e-07 Force max component initial, final = 0.0505923 4.16111e-07 Final line search alpha, max atom move = 1 4.16111e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9597 | 2.9597 | 2.9597 | 0.0 | 68.28 Neigh | 0.066593 | 0.066593 | 0.066593 | 0.0 | 1.54 Comm | 0.3158 | 0.3158 | 0.3158 | 0.0 | 7.29 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.50 Other | | 0.9705 | | | 22.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629667 -10.78888 -10.78888 -6.7416573 3.0430409 0.096901064 -23.364914 -10.78888 0 1629700 -10.789166 -10.789166 -0.31663912 -0.41957012 1.2837703 -1.8141176 -10.789166 0 1629800 -10.78919 -10.78919 0.017525041 -0.26078629 0.14985936 0.16350205 -10.78919 0 1629900 -10.789191 -10.789191 0.065853821 -0.1345895 -0.1034699 0.43562086 -10.789191 0 1630000 -10.789191 -10.789191 0.10963835 0.051435287 0.034372457 0.24310732 -10.789191 0 1630100 -10.789191 -10.789191 0.022567873 0.024326684 0.01581589 0.027561043 -10.789191 0 1630200 -10.789191 -10.789191 0.0021483529 0.0023800749 0.0061461964 -0.0020812126 -10.789191 0 1630300 -10.789191 -10.789191 0.00031168593 0.00055248964 -0.00061595113 0.00099851928 -10.789191 0 1630400 -10.789191 -10.789191 -0.0002176987 -0.00013849872 -0.00053445094 1.9853558e-05 -10.789191 0 1630500 -10.789191 -10.789191 4.3560864e-05 -5.6186678e-06 3.4519959e-05 0.0001017813 -10.789191 0 1630586 -10.789191 -10.789191 -3.9489067e-05 -5.1409936e-05 4.8176396e-08 -6.7105442e-05 -10.789191 0 Loop time of 5.46962 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7888804844 -10.7891914114 -10.7891914114 Force two-norm initial, final = 0.0634383 2.26546e-07 Force max component initial, final = 0.061601 1.76923e-07 Final line search alpha, max atom move = 1 1.76923e-07 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7443 | 4.7443 | 4.7443 | 0.0 | 86.74 Neigh | 0.069615 | 0.069615 | 0.069615 | 0.0 | 1.27 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 4.26 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.03 Other | | 0.4207 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630586 -10.794571 -10.794571 -8.0131636 3.2504612 0.41985013 -27.709802 -10.794571 0 1630600 -10.794937 -10.794937 -0.93822123 -0.44401619 -1.4883512 -0.88229632 -10.794937 0 1630700 -10.795009 -10.795009 0.17441447 0.21902121 0.071525816 0.23269639 -10.795009 0 1630800 -10.795009 -10.795009 -0.083444224 0.012541769 -0.093198069 -0.16967637 -10.795009 0 1630900 -10.795009 -10.795009 0.045308271 0.04616093 0.092699614 -0.0029357304 -10.795009 0 1631000 -10.79501 -10.79501 -0.0021215107 -0.015863174 -0.013071978 0.02257062 -10.79501 0 1631100 -10.79501 -10.79501 -0.010450604 0.00041687534 -0.0012015555 -0.030567132 -10.79501 0 1631200 -10.79501 -10.79501 0.0017117801 0.0016233621 0.0017245124 0.001787466 -10.79501 0 1631300 -10.79501 -10.79501 0.001621384 -0.0014791793 0.00033634572 0.0060069856 -10.79501 0 1631400 -10.79501 -10.79501 -4.9988103e-05 -0.00028585523 -0.00037697468 0.00051286561 -10.79501 0 1631481 -10.79501 -10.79501 -4.5654012e-07 -7.0218408e-06 1.9833506e-06 3.6688698e-06 -10.79501 0 Loop time of 5.36352 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7945709799 -10.7950095398 -10.7950095398 Force two-norm initial, final = 0.0750916 2.17963e-08 Force max component initial, final = 0.0730284 1.84962e-08 Final line search alpha, max atom move = 1 1.84962e-08 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5587 | 4.5587 | 4.5587 | 0.0 | 84.99 Neigh | 0.05034 | 0.05034 | 0.05034 | 0.0 | 0.94 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 2.05 Output | 0.02076 | 0.02076 | 0.02076 | 0.0 | 0.39 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.41 Other | | 0.6018 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631481 -10.801245 -10.801245 -9.5522049 2.7232213 0.65473714 -32.034573 -10.801245 0 1631500 -10.801756 -10.801756 -8.8166157 -1.0714837 -19.777342 -5.6010216 -10.801756 0 1631600 -10.80182 -10.80182 0.0063559483 0.49684912 -0.74018879 0.26240751 -10.80182 0 1631700 -10.801825 -10.801825 0.17023842 0.41403825 0.40104914 -0.30437213 -10.801825 0 1631800 -10.801828 -10.801828 0.48547498 0.20843052 0.53009319 0.71790123 -10.801828 0 1631900 -10.801834 -10.801834 -0.26004464 -0.33637201 -0.21508101 -0.22868091 -10.801834 0 1632000 -10.801835 -10.801835 0.0092358964 0.016714495 0.025114437 -0.014121244 -10.801835 0 1632100 -10.801835 -10.801835 0.004469912 0.0030428982 -0.0054826702 0.015849508 -10.801835 0 1632200 -10.801835 -10.801835 -0.00035029672 -0.00035409994 -0.0003238598 -0.00037293042 -10.801835 0 1632269 -10.801835 -10.801835 0.00031611524 0.00054829109 0.00064710606 -0.00024705143 -10.801835 0 Loop time of 4.73598 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 = -10.801245009 -10.8018345755 -10.8018345755 Force two-norm initial, final = 0.0865117 2.42058e-06 Force max component initial, final = 0.0843887 1.7039e-06 Final line search alpha, max atom move = 1 1.7039e-06 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1659 | 4.1659 | 4.1659 | 0.0 | 87.96 Neigh | 0.047177 | 0.047177 | 0.047177 | 0.0 | 1.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 2.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.03 Other | | 0.3947 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632269 -10.808926 -10.808926 -11.077578 2.0172934 0.79803944 -36.048067 -10.808926 0 1632300 -10.809589 -10.809589 -2.4293346 -2.3183303 -1.3972919 -3.5723816 -10.809589 0 1632400 -10.809675 -10.809675 0.57990194 0.29986797 0.40177589 1.0380619 -10.809675 0 1632500 -10.809677 -10.809677 -0.053587772 -0.044614034 -0.050727995 -0.065421288 -10.809677 0 1632600 -10.809677 -10.809677 -0.035837516 -0.04448287 -0.036864971 -0.026164706 -10.809677 0 1632700 -10.809677 -10.809677 0.019284175 0.023885124 0.034270837 -0.00030343702 -10.809677 0 1632800 -10.809677 -10.809677 0.0006674371 0.00081804314 0.0012438039 -5.953577e-05 -10.809677 0 1632900 -10.809677 -10.809677 5.5970724e-06 7.8319608e-06 1.1300473e-05 -2.3412167e-06 -10.809677 0 1632964 -10.809677 -10.809677 1.0163559e-06 1.3567181e-06 -6.8036958e-07 2.372719e-06 -10.809677 0 Loop time of 4.31322 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 = -10.8089264036 -10.8096769323 -10.8096769323 Force two-norm initial, final = 0.0971225 7.61823e-09 Force max component initial, final = 0.0949123 6.24742e-09 Final line search alpha, max atom move = 1 6.24742e-09 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7943 | 3.7943 | 3.7943 | 0.0 | 87.97 Neigh | 0.12212 | 0.12212 | 0.12212 | 0.0 | 2.83 Comm | 0.14487 | 0.14487 | 0.14487 | 0.0 | 3.36 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.03 Other | | 0.2503 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 1632964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632964 -10.817574 -10.817574 -12.170281 1.3186921 1.2375832 -39.067117 -10.817574 0 1633000 -10.818372 -10.818372 -0.94724011 -1.5692656 -0.13809775 -1.134357 -10.818372 0 1633100 -10.818432 -10.818432 -0.28454513 -0.93658837 0.7457129 -0.66275993 -10.818432 0 1633200 -10.818447 -10.818447 -0.12634033 0.45245968 -0.53030288 -0.30117778 -10.818447 0 1633300 -10.818453 -10.818453 0.46431265 0.18615682 0.82807358 0.37870753 -10.818453 0 1633400 -10.818459 -10.818459 -0.21251714 -0.27642598 -0.31682662 -0.044298815 -10.818459 0 1633500 -10.818459 -10.818459 0.0032619885 -0.048381326 0.11875926 -0.060591967 -10.818459 0 1633600 -10.818459 -10.818459 0.0068323144 0.038285045 -0.0086825991 -0.0091055029 -10.818459 0 1633700 -10.81846 -10.81846 -0.0055134189 -0.0012409879 -0.0043246367 -0.010974632 -10.81846 0 1633800 -10.81846 -10.81846 0.0016698939 0.002035486 0.0018471648 0.0011270309 -10.81846 0 1633847 -10.81846 -10.81846 0.00013829739 0.00030813841 0.00041150065 -0.00030474689 -10.81846 0 Loop time of 5.33763 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 = -10.8175743902 -10.8184595182 -10.8184595182 Force two-norm initial, final = 0.105158 1.71678e-06 Force max component initial, final = 0.102801 1.08224e-06 Final line search alpha, max atom move = 1 1.08224e-06 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5146 | 4.5146 | 4.5146 | 0.0 | 84.58 Neigh | 0.085052 | 0.085052 | 0.085052 | 0.0 | 1.59 Comm | 0.23248 | 0.23248 | 0.23248 | 0.0 | 4.36 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.03 Other | | 0.5035 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633847 -10.826952 -10.826952 -12.637328 0.34488941 2.0927137 -40.349586 -10.826952 0 1633900 -10.827849 -10.827849 0.24125737 -0.04272442 1.2281734 -0.4616769 -10.827849 0 1634000 -10.827903 -10.827903 0.16630731 -0.050475398 0.56785176 -0.018454429 -10.827903 0 1634100 -10.827904 -10.827904 0.036011877 0.028066737 0.046730449 0.033238444 -10.827904 0 1634200 -10.827904 -10.827904 0.0033287875 -0.016708818 0.076765743 -0.050070562 -10.827904 0 1634300 -10.827904 -10.827904 -0.0027175957 -0.0018049221 -0.0046630023 -0.0016848629 -10.827904 0 1634400 -10.827904 -10.827904 0.00027869412 0.00057569869 -0.0005492092 0.00080959286 -10.827904 0 1634500 -10.827904 -10.827904 9.8268302e-05 0.00028111271 -3.5909581e-05 4.9601777e-05 -10.827904 0 1634568 -10.827904 -10.827904 2.0358191e-08 -5.1511348e-07 5.0390022e-08 5.2579803e-07 -10.827904 0 Loop time of 4.40936 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8269517289 -10.8279037294 -10.8279037294 Force two-norm initial, final = 0.108657 3.17698e-09 Force max component initial, final = 0.106111 1.38287e-09 Final line search alpha, max atom move = 0.5 6.91434e-10 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8208 | 3.8208 | 3.8208 | 0.0 | 86.65 Neigh | 0.1882 | 0.1882 | 0.1882 | 0.0 | 4.27 Comm | 0.068326 | 0.068326 | 0.068326 | 0.0 | 1.55 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.03 Other | | 0.3304 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634568 -10.836568 -10.836568 -12.398502 -1.1506506 3.3297716 -39.374627 -10.836568 0 1634600 -10.8374 -10.8374 -2.6085809 -9.9194185 1.1142686 0.97940707 -10.8374 0 1634700 -10.837472 -10.837472 -0.55552424 -1.038715 -1.6517409 1.0238831 -10.837472 0 1634800 -10.837482 -10.837482 0.057495607 -0.25501264 -0.082003041 0.5095025 -10.837482 0 1634900 -10.837483 -10.837483 -0.036985527 -0.18724419 -0.18122492 0.25751253 -10.837483 0 1635000 -10.837484 -10.837484 0.10843829 0.035080663 0.21984533 0.070388862 -10.837484 0 1635100 -10.837484 -10.837484 0.0014078517 0.0020454361 0.00072270032 0.0014554186 -10.837484 0 1635200 -10.837484 -10.837484 9.1592877e-05 0.00010976756 8.1910702e-05 8.3100368e-05 -10.837484 0 1635239 -10.837484 -10.837484 1.1510224e-05 -8.9693975e-06 2.5272943e-05 1.8227126e-05 -10.837484 0 Loop time of 4.1689 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8365681329 -10.8374835834 -10.8374835834 Force two-norm initial, final = 0.106336 1.32682e-07 Force max component initial, final = 0.103485 6.63864e-08 Final line search alpha, max atom move = 0.5 3.31932e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.469 | 3.469 | 3.469 | 0.0 | 83.21 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 3.91 Comm | 0.046244 | 0.046244 | 0.046244 | 0.0 | 1.11 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.03 Other | | 0.4891 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1635239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635239 -10.845673 -10.845673 -11.317267 -3.2261623 4.9077725 -35.63341 -10.845673 0 1635300 -10.846415 -10.846415 0.14910699 0.059079346 0.28999977 0.098241858 -10.846415 0 1635400 -10.84643 -10.84643 -0.011541487 0.0045543024 -0.030922831 -0.0082559317 -10.84643 0 1635500 -10.84643 -10.84643 -0.0077451672 0.0068210086 -0.011562281 -0.018494229 -10.84643 0 1635597 -10.84643 -10.84643 -9.9910165e-07 8.3616355e-07 -7.5641273e-06 3.7306588e-06 -10.84643 0 Loop time of 2.23895 on 1 procs for 358 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8456728412 -10.8464298431 -10.8464298431 Force two-norm initial, final = 0.097153 3.18991e-07 Force max component initial, final = 0.093601 7.52319e-08 Final line search alpha, max atom move = 0.5 3.76159e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8167 | 1.8167 | 1.8167 | 0.0 | 81.14 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 4.97 Comm | 0.091666 | 0.091666 | 0.091666 | 0.0 | 4.09 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.2185 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 33 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 : 1635597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635597 -10.853336 -10.853336 -9.308596 -5.7436185 6.7181553 -28.900325 -10.853336 0 1635600 -10.85338 -10.85338 4.580064 10.394353 -16.006088 19.351927 -10.85338 0 1635700 -10.853825 -10.853825 0.91227142 2.1059853 0.38494203 0.24588693 -10.853825 0 1635800 -10.853834 -10.853834 0.10816242 -0.27543848 0.3529337 0.24699203 -10.853834 0 1635900 -10.853836 -10.853836 -0.049343364 0.21748927 -0.10199852 -0.26352084 -10.853836 0 1636000 -10.853839 -10.853839 -0.0075453328 0.078882691 0.032357733 -0.13387642 -10.853839 0 1636100 -10.853839 -10.853839 -0.016778888 0.0083411198 -0.012808515 -0.045869269 -10.853839 0 1636200 -10.853839 -10.853839 -0.024837191 -0.029617242 -0.0077340886 -0.037160241 -10.853839 0 1636300 -10.853839 -10.853839 0.00013971957 -0.00067018817 -0.00021958403 0.0013089309 -10.853839 0 1636400 -10.853839 -10.853839 0.00012472862 3.5278593e-06 0.00011986122 0.00025079678 -10.853839 0 1636486 -10.853839 -10.853839 -8.2543489e-05 -4.6172504e-05 -8.1904278e-05 -0.00011955369 -10.853839 0 Loop time of 5.32929 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8533355781 -10.8538386737 -10.8538386737 Force two-norm initial, final = 0.081236 4.0602e-07 Force max component initial, final = 0.0758797 3.13942e-07 Final line search alpha, max atom move = 1 3.13942e-07 Iterations, force evaluations = 889 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7388 | 4.7388 | 4.7388 | 0.0 | 88.92 Neigh | 0.052453 | 0.052453 | 0.052453 | 0.0 | 0.98 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 2.06 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.42 Other | | 0.4057 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1636486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636486 -10.858678 -10.858678 -6.4236429 -8.2812752 8.6204712 -19.610125 -10.858678 0 1636500 -10.858874 -10.858874 0.83403692 1.4034456 0.35412544 0.74453974 -10.858874 0 1636600 -10.858912 -10.858912 -0.037382473 -0.46286888 0.2052153 0.14550616 -10.858912 0 1636700 -10.858915 -10.858915 -0.058249712 0.082554283 -0.29261921 0.035315795 -10.858915 0 1636800 -10.858915 -10.858915 -0.093853062 -0.030928159 -0.16158863 -0.089042397 -10.858915 0 1636900 -10.858915 -10.858915 -5.128835e-05 -0.0017973031 0.018457352 -0.016813914 -10.858915 0 1637000 -10.858915 -10.858915 -0.00029764965 -0.00034986949 0.0046764975 -0.005219577 -10.858915 0 1637100 -10.858915 -10.858915 -8.0199168e-07 -0.00012122374 0.00012693502 -8.1172509e-06 -10.858915 0 1637194 -10.858915 -10.858915 7.6219157e-06 3.701225e-05 -2.4849991e-05 1.0703488e-05 -10.858915 0 Loop time of 4.26089 on 1 procs for 708 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 = -10.8586775645 -10.8589149885 -10.8589149885 Force two-norm initial, final = 0.0614836 1.20689e-07 Force max component initial, final = 0.0514697 9.71342e-08 Final line search alpha, max atom move = 1 9.71342e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5074 | 3.5074 | 3.5074 | 0.0 | 82.32 Neigh | 0.04465 | 0.04465 | 0.04465 | 0.0 | 1.05 Comm | 0.20549 | 0.20549 | 0.20549 | 0.0 | 4.82 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.42 Other | | 0.4853 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 15 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 : 1637194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637194 -10.861203 -10.861203 -3.0227775 -10.307724 10.296631 -9.0572397 -10.861203 0 1637200 -10.861247 -10.861247 -2.0370104 -2.0533823 -1.0267206 -3.0309282 -10.861247 0 1637300 -10.86126 -10.86126 0.17078089 0.35794802 0.053722481 0.10067216 -10.86126 0 1637400 -10.861262 -10.861262 0.15100407 0.0062618852 0.19705758 0.24969276 -10.861262 0 1637500 -10.861263 -10.861263 0.12170565 0.22700406 0.11613944 0.021973451 -10.861263 0 1637600 -10.861264 -10.861264 0.068007848 0.096275114 0.042180965 0.065567465 -10.861264 0 1637700 -10.861264 -10.861264 0.00093514105 0.00067911269 0.0010529456 0.0010733649 -10.861264 0 1637800 -10.861264 -10.861264 6.8836114e-05 4.2914368e-05 0.00010373431 5.9859659e-05 -10.861264 0 1637821 -10.861264 -10.861264 -4.9731365e-07 -7.6222571e-06 1.245534e-06 4.8847822e-06 -10.861264 0 Loop time of 3.74135 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 = -10.8612034841 -10.8612637039 -10.8612637039 Force two-norm initial, final = 0.0454021 2.66227e-08 Force max component initial, final = 0.0270481 2.00038e-08 Final line search alpha, max atom move = 1 2.00038e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1387 | 3.1387 | 3.1387 | 0.0 | 83.89 Neigh | 0.024634 | 0.024634 | 0.024634 | 0.0 | 0.66 Comm | 0.084004 | 0.084004 | 0.084004 | 0.0 | 2.25 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.58 Other | | 0.4721 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1637821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637821 -10.861029 -10.861029 0.31295791 -11.377459 11.386535 0.92979788 -10.861029 0 1637900 -10.861042 -10.861042 0.004582238 0.071843722 -0.011110675 -0.046986334 -10.861042 0 1638000 -10.861042 -10.861042 0.0019164918 0.030417884 -0.0073904397 -0.017277969 -10.861042 0 1638100 -10.861042 -10.861042 -0.013293953 -0.012709729 0.0061147533 -0.033286883 -10.861042 0 1638200 -10.861042 -10.861042 -0.015704243 -0.011694008 -0.019168882 -0.016249839 -10.861042 0 1638300 -10.861042 -10.861042 0.0084011073 0.00585958 0.0060928328 0.013250909 -10.861042 0 1638400 -10.861042 -10.861042 -0.00075261856 -0.0005452058 -0.00067458517 -0.0010380647 -10.861042 0 1638500 -10.861042 -10.861042 9.3555501e-05 5.693448e-05 9.812682e-05 0.0001256052 -10.861042 0 1638527 -10.861042 -10.861042 1.6336897e-08 2.4165622e-07 -1.3915354e-07 -5.3491986e-08 -10.861042 0 Loop time of 4.20905 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8610294399 -10.8610420893 -10.8610420893 Force two-norm initial, final = 0.0423392 5.53527e-08 Force max component initial, final = 0.029876 1.14092e-08 Final line search alpha, max atom move = 0.5 5.70458e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6885 | 3.6885 | 3.6885 | 0.0 | 87.63 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 1.08 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.017672 | 0.017672 | 0.017672 | 0.0 | 0.42 Other | | 0.456 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1638527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638527 -10.861475 -10.861475 -0.56539355 -0.081342926 0.079745982 -1.6945837 -10.861475 0 1638600 -10.861477 -10.861477 -0.034015353 0.012233339 -0.046961542 -0.067317855 -10.861477 0 1638700 -10.861477 -10.861477 -0.0024493186 -0.005011141 -0.00076012596 -0.0015766888 -10.861477 0 1638800 -10.861477 -10.861477 -0.00057233699 0.00042795324 0.00039464221 -0.0025396064 -10.861477 0 1638900 -10.861477 -10.861477 -0.00015153481 -4.7099106e-05 -0.00012308612 -0.0002844192 -10.861477 0 1639000 -10.861477 -10.861477 -9.6457797e-07 1.4001455e-06 3.6081167e-06 -7.9019961e-06 -10.861477 0 1639100 -10.861477 -10.861477 2.8043955e-08 3.0471348e-08 2.6103572e-08 2.7556945e-08 -10.861477 0 1639136 -10.861477 -10.861477 4.4726736e-09 6.0057453e-09 5.558472e-09 1.8538034e-09 -10.861477 0 Loop time of 3.63041 on 1 procs for 609 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 = -10.8614750581 -10.8614767399 -10.8614767399 Force two-norm initial, final = 0.00458084 2.83378e-11 Force max component initial, final = 0.0044463 1.57577e-11 Final line search alpha, max atom move = 1 1.57577e-11 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.264 | 3.264 | 3.264 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078604 | 0.078604 | 0.078604 | 0.0 | 2.17 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.03 Other | | 0.2864 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639136 -10.859314 -10.859314 2.8433185 -11.604227 11.697342 8.4368403 -10.859314 0 1639200 -10.859362 -10.859362 -0.021367162 -0.11682466 0.13121765 -0.078494482 -10.859362 0 1639300 -10.859363 -10.859363 -0.0091743466 -0.016976109 -0.037795247 0.027248317 -10.859363 0 1639400 -10.859363 -10.859363 -0.012800842 -0.0045056779 -0.012080565 -0.021816282 -10.859363 0 1639500 -10.859363 -10.859363 -7.5544875e-06 -3.3894928e-05 2.7889082e-05 -1.6657617e-05 -10.859363 0 1639600 -10.859363 -10.859363 0.00047573146 -0.00060010315 0.00039617904 0.0016311185 -10.859363 0 1639700 -10.859363 -10.859363 3.5813394e-05 2.2337131e-05 5.7412681e-05 2.769037e-05 -10.859363 0 1639717 -10.859363 -10.859363 -5.1867469e-06 -4.6772089e-06 -2.0269868e-05 9.3868366e-06 -10.859363 0 Loop time of 3.47902 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 = -10.8593135002 -10.8593631156 -10.8593631156 Force two-norm initial, final = 0.0488628 6.31318e-08 Force max component initial, final = 0.0306913 5.31752e-08 Final line search alpha, max atom move = 1 5.31752e-08 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9861 | 2.9861 | 2.9861 | 0.0 | 85.83 Neigh | 0.021529 | 0.021529 | 0.021529 | 0.0 | 0.62 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 3.87 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.03 Other | | 0.3355 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639717 -10.855981 -10.855981 4.0763722 -11.692162 10.941006 12.980273 -10.855981 0 1639800 -10.856081 -10.856081 0.038950758 0.18864519 0.27424265 -0.34603557 -10.856081 0 1639900 -10.856082 -10.856082 0.0012321562 -0.05203885 0.039043441 0.016691878 -10.856082 0 1640000 -10.856082 -10.856082 0.020898913 0.037494311 -0.03550093 0.06070336 -10.856082 0 1640100 -10.856082 -10.856082 -0.0011096461 -0.0051643006 -0.00098884215 0.0028242044 -10.856082 0 1640200 -10.856082 -10.856082 2.7845384e-05 0.00017240271 1.0908131e-05 -9.9774685e-05 -10.856082 0 1640300 -10.856082 -10.856082 -2.5619488e-05 -1.1097122e-06 -7.511202e-05 -6.3673106e-07 -10.856082 0 1640400 -10.856082 -10.856082 9.8907613e-08 1.7698425e-07 3.6598637e-08 8.3139953e-08 -10.856082 0 1640401 -10.856082 -10.856082 2.4370188e-07 -4.6299927e-07 4.0042768e-07 7.9367722e-07 -10.856082 0 Loop time of 4.10329 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8559806475 -10.8560818669 -10.8560818669 Force two-norm initial, final = 0.0546951 2.63642e-09 Force max component initial, final = 0.0340605 2.08246e-09 Final line search alpha, max atom move = 1 2.08246e-09 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3322 | 3.3322 | 3.3322 | 0.0 | 81.21 Neigh | 0.040897 | 0.040897 | 0.040897 | 0.0 | 1.00 Comm | 0.21968 | 0.21968 | 0.21968 | 0.0 | 5.35 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.53 Other | | 0.4885 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1640401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640401 -10.852311 -10.852311 4.419806 -10.773713 9.5404249 14.492707 -10.852311 0 1640500 -10.852434 -10.852434 -0.011368128 -0.0063145104 -0.021038482 -0.0067513922 -10.852434 0 1640600 -10.852434 -10.852434 -0.0074261619 -0.0072714042 -0.027434843 0.012427762 -10.852434 0 1640700 -10.852434 -10.852434 -0.01324015 -0.025864711 -0.020972588 0.0071168496 -10.852434 0 1640800 -10.852434 -10.852434 0.0039173083 0.013919999 -0.0032603042 0.0010922296 -10.852434 0 1640900 -10.852434 -10.852434 0.0001259808 0.00010410247 -0.00084038433 0.0011142243 -10.852434 0 1641000 -10.852434 -10.852434 -0.0005905127 -0.00042787656 0.00042004257 -0.0017637041 -10.852434 0 1641002 -10.852434 -10.852434 0.00047875663 0.00027457729 0.00047971081 0.00068198178 -10.852434 0 Loop time of 3.61604 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 = -10.8523112248 -10.8524343676 -10.8524343676 Force two-norm initial, final = 0.0543695 2.40694e-06 Force max component initial, final = 0.0380342 1.78962e-06 Final line search alpha, max atom move = 1 1.78962e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0243 | 3.0243 | 3.0243 | 0.0 | 83.63 Neigh | 0.023534 | 0.023534 | 0.023534 | 0.0 | 0.65 Comm | 0.13559 | 0.13559 | 0.13559 | 0.0 | 3.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.03 Other | | 0.4313 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1641002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641002 -10.848922 -10.848922 4.3191059 -8.6739061 7.8037075 13.827516 -10.848922 0 1641100 -10.849027 -10.849027 0.022337011 0.74655712 -0.1740233 -0.50552279 -10.849027 0 1641200 -10.849032 -10.849032 -0.28966014 -0.58358809 -0.28727573 0.0018833842 -10.849032 0 1641300 -10.849033 -10.849033 0.12163993 0.23359676 0.10888968 0.022433364 -10.849033 0 1641400 -10.849033 -10.849033 -0.0043986694 0.0024758644 -0.000469826 -0.015202047 -10.849033 0 1641500 -10.849033 -10.849033 0.0042490317 0.0037060426 0.0084756897 0.00056536283 -10.849033 0 1641600 -10.849033 -10.849033 -0.00079207903 -0.0010819169 -0.0028024378 0.0015081176 -10.849033 0 1641700 -10.849033 -10.849033 -0.00010808444 0.0010677739 -0.00027960959 -0.0011124177 -10.849033 0 1641800 -10.849033 -10.849033 -0.00025816185 -0.00029595805 -0.00035719927 -0.00012132824 -10.849033 0 1641900 -10.849033 -10.849033 1.8217588e-05 6.1761644e-06 8.5659595e-05 -3.7182996e-05 -10.849033 0 1642000 -10.849033 -10.849033 8.3647382e-07 -8.7665302e-07 1.8490805e-06 1.536994e-06 -10.849033 0 1642059 -10.849033 -10.849033 -4.9362397e-11 3.1432394e-09 9.5816383e-09 -1.2872965e-08 -10.849033 0 Loop time of 6.37089 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8489219632 -10.8490331085 -10.8490331085 Force two-norm initial, final = 0.0482824 9.04697e-10 Force max component initial, final = 0.036294 2.38489e-10 Final line search alpha, max atom move = 0.5 1.19245e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5898 | 5.5898 | 5.5898 | 0.0 | 87.74 Neigh | 0.0032961 | 0.0032961 | 0.0032961 | 0.0 | 0.05 Comm | 0.17219 | 0.17219 | 0.17219 | 0.0 | 2.70 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.32 Modify | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.03 Other | | 0.5828 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1642059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642059 -10.846198 -10.846198 3.8908472 -5.9664226 5.9258973 11.713067 -10.846198 0 1642100 -10.84627 -10.84627 1.1158737 1.1670753 1.4545564 0.7259894 -10.84627 0 1642200 -10.846276 -10.846276 0.26326643 0.28173554 0.13552808 0.37253566 -10.846276 0 1642300 -10.846277 -10.846277 0.025243058 0.1216431 0.036713375 -0.082627303 -10.846277 0 1642400 -10.846277 -10.846277 -0.023896504 -0.055553688 0.030050679 -0.046186502 -10.846277 0 1642500 -10.846277 -10.846277 0.010903077 0.0037383063 0.020166438 0.0088044874 -10.846277 0 1642600 -10.846277 -10.846277 5.1444432e-05 -4.0459816e-05 -5.8598438e-05 0.00025339155 -10.846277 0 1642630 -10.846277 -10.846277 3.1440722e-05 9.8931039e-06 6.8298174e-05 1.6130888e-05 -10.846277 0 Loop time of 3.4601 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 = -10.846198084 -10.8462771216 -10.8462771216 Force two-norm initial, final = 0.0385601 2.82188e-07 Force max component initial, final = 0.0307487 1.79308e-07 Final line search alpha, max atom move = 1 1.79308e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0012 | 3.0012 | 3.0012 | 0.0 | 86.74 Neigh | 0.0043664 | 0.0043664 | 0.0043664 | 0.0 | 0.13 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 1.19 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.4122 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642630 -10.844349 -10.844349 3.0837841 -3.2796034 4.0077178 8.5232378 -10.844349 0 1642700 -10.844388 -10.844388 -0.43131477 -0.092596522 -0.44732192 -0.75402586 -10.844388 0 1642800 -10.84439 -10.84439 -0.12881419 -0.40280607 0.04734459 -0.030981078 -10.84439 0 1642900 -10.844391 -10.844391 0.04955693 0.15293811 -0.025878041 0.021610725 -10.844391 0 1643000 -10.844391 -10.844391 0.015361057 0.011915357 0.026445437 0.0077223766 -10.844391 0 1643100 -10.844391 -10.844391 -0.0033612758 0.0030994698 -0.0066391781 -0.0065441191 -10.844391 0 1643200 -10.844391 -10.844391 -0.00721033 -0.01400198 -0.0048717155 -0.0027572943 -10.844391 0 1643300 -10.844391 -10.844391 -0.00038358054 0.0011137693 -0.00422061 0.001956099 -10.844391 0 1643400 -10.844391 -10.844391 0.00078965588 -0.0010541013 2.0595553e-05 0.0034024734 -10.844391 0 1643500 -10.844391 -10.844391 0.00067316113 -0.00092809539 -0.00036775395 0.0033153327 -10.844391 0 1643600 -10.844391 -10.844391 0.00014594027 -0.0001091003 -0.00025555574 0.00080247683 -10.844391 0 1643687 -10.844391 -10.844391 -1.307986e-07 3.3337517e-06 -5.7375057e-06 2.0113582e-06 -10.844391 0 Loop time of 6.40143 on 1 procs for 1057 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 = -10.844349023 -10.8443910184 -10.8443910184 Force two-norm initial, final = 0.0267255 2.33162e-07 Force max component initial, final = 0.022378 6.17935e-08 Final line search alpha, max atom move = 0.5 3.08968e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4783 | 5.4783 | 5.4783 | 0.0 | 85.58 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.35 Comm | 0.19668 | 0.19668 | 0.19668 | 0.0 | 3.07 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.35 Other | | 0.681 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1643687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643687 -10.843464 -10.843464 1.8290256 -1.1258738 2.0894129 4.5235376 -10.843464 0 1643700 -10.843474 -10.843474 -0.029218751 0.16650114 -0.17758209 -0.076575298 -10.843474 0 1643800 -10.843477 -10.843477 -0.013670171 -0.03550704 -0.034776107 0.029272635 -10.843477 0 1643900 -10.843477 -10.843477 -0.04453797 -0.024826238 -0.046000194 -0.062787479 -10.843477 0 1644000 -10.843477 -10.843477 0.0001439746 -0.00010548 -0.00031778861 0.00085519241 -10.843477 0 1644100 -10.843477 -10.843477 -0.0010899369 -0.001553129 -0.0012058237 -0.00051085806 -10.843477 0 1644200 -10.843477 -10.843477 3.2278694e-05 7.3378373e-05 6.7108511e-05 -4.3650801e-05 -10.843477 0 1644300 -10.843477 -10.843477 3.1239725e-08 -6.0526929e-08 -9.8498032e-08 2.5274414e-07 -10.843477 0 1644400 -10.843477 -10.843477 -2.9259715e-08 -1.5820359e-08 -4.3119353e-08 -2.8839433e-08 -10.843477 0 1644457 -10.843477 -10.843477 2.3040774e-08 -7.8978705e-08 1.0620006e-07 4.1900965e-08 -10.843477 0 Loop time of 4.61595 on 1 procs for 770 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 = -10.8434637398 -10.843476591 -10.843476591 Force two-norm initial, final = 0.0137388 3.65621e-10 Force max component initial, final = 0.011878 2.78878e-10 Final line search alpha, max atom move = 1 2.78878e-10 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8573 | 3.8573 | 3.8573 | 0.0 | 83.57 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 0.49 Comm | 0.088489 | 0.088489 | 0.088489 | 0.0 | 1.92 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.03 Other | | 0.6458 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1644457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644457 -10.843558 -10.843558 0.073122898 -0.021200341 0.14062299 0.09994605 -10.843558 0 1644500 -10.843559 -10.843559 -0.0057839322 -0.021349671 -0.01130829 0.015306164 -10.843559 0 1644600 -10.843559 -10.843559 -0.019740392 -0.052627032 0.0098833891 -0.016477534 -10.843559 0 1644700 -10.843559 -10.843559 0.015906635 0.0018664308 0.030952946 0.014900528 -10.843559 0 1644800 -10.843559 -10.843559 -0.0019979428 -0.0030581396 -0.00097187403 -0.0019638148 -10.843559 0 1644900 -10.843559 -10.843559 3.6390769e-06 -0.00012482071 0.00019407259 -5.8334647e-05 -10.843559 0 1644970 -10.843559 -10.843559 7.0059886e-07 -0.00011798144 0.00017774166 -5.7658419e-05 -10.843559 0 Loop time of 2.96928 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8435580073 -10.843558911 -10.843558911 Force two-norm initial, final = 0.000918374 7.68847e-07 Force max component initial, final = 0.000369276 4.6675e-07 Final line search alpha, max atom move = 0.5 2.33375e-07 Iterations, force evaluations = 513 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5544 | 2.5544 | 2.5544 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 4.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.03 Other | | 0.2699 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644970 -10.844605 -10.844605 -1.6472907 0.95382738 -1.7805318 -4.1151677 -10.844605 0 1645000 -10.844614 -10.844614 0.13920572 0.17998605 -0.30794081 0.54557192 -10.844614 0 1645100 -10.844614 -10.844614 0.0066758588 0.0026457371 0.0029974345 0.014384405 -10.844614 0 1645200 -10.844615 -10.844615 0.0032244671 0.0070985698 0.008414297 -0.0058394654 -10.844615 0 1645300 -10.844615 -10.844615 0.0036420947 -0.013559707 0.013447888 0.011038103 -10.844615 0 1645400 -10.844615 -10.844615 0.0010506665 0.0013511659 0.001069837 0.00073099669 -10.844615 0 1645497 -10.844615 -10.844615 1.8189168e-05 8.1345503e-05 3.6137342e-06 -3.0391732e-05 -10.844615 0 Loop time of 3.15094 on 1 procs for 527 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 = -10.8446046723 -10.8446145553 -10.8446145553 Force two-norm initial, final = 0.0123022 4.0195e-07 Force max component initial, final = 0.0108065 2.13598e-07 Final line search alpha, max atom move = 1 2.13598e-07 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7338 | 2.7338 | 2.7338 | 0.0 | 86.76 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.59 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 1.11 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.03 Other | | 0.3623 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1645497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645497 -10.846544 -10.846544 -2.7728845 2.9727417 -3.5906201 -7.700775 -10.846544 0 1645500 -10.846548 -10.846548 1.0877944 -2.5664514 3.7381827 2.0916518 -10.846548 0 1645600 -10.846578 -10.846578 -0.080003055 -0.063051295 0.080023957 -0.25698183 -10.846578 0 1645700 -10.846579 -10.846579 -0.01949114 -0.15001898 0.089645885 0.0018996749 -10.846579 0 1645800 -10.846579 -10.846579 0.066172034 0.04787196 0.034065001 0.11657914 -10.846579 0 1645900 -10.846579 -10.846579 -0.00010109268 -0.0031000994 0.0031593549 -0.00036253355 -10.846579 0 1646000 -10.846579 -10.846579 0.0011453165 0.0019160476 0.0018478475 -0.0003279457 -10.846579 0 1646100 -10.846579 -10.846579 -0.0019903962 -0.00061847871 -0.0014174417 -0.0039352683 -10.846579 0 1646200 -10.846579 -10.846579 -6.3267461e-05 -9.7023258e-05 -2.7947279e-05 -6.4831846e-05 -10.846579 0 1646235 -10.846579 -10.846579 3.288404e-05 6.6040005e-05 -2.6652373e-05 5.9264489e-05 -10.846579 0 Loop time of 4.42983 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 = -10.8465444616 -10.8465794926 -10.8465794926 Force two-norm initial, final = 0.0241178 2.7154e-07 Force max component initial, final = 0.0202211 1.73385e-07 Final line search alpha, max atom move = 1 1.73385e-07 Iterations, force evaluations = 738 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8714 | 3.8714 | 3.8714 | 0.0 | 87.39 Neigh | 0.06392 | 0.06392 | 0.06392 | 0.0 | 1.44 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 1.05 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.03 Other | | 0.4462 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1646235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646235 -10.849268 -10.849268 -3.5969429 5.3050703 -5.3437882 -10.752111 -10.849268 0 1646300 -10.849337 -10.849337 0.025074702 -0.054605349 -0.023254633 0.15308409 -10.849337 0 1646400 -10.849338 -10.849338 0.087940585 0.060561297 0.092455965 0.11080449 -10.849338 0 1646500 -10.849338 -10.849338 0.036563896 0.042043745 0.11501281 -0.047364866 -10.849338 0 1646600 -10.849338 -10.849338 -0.015181261 0.00072929406 -0.026066056 -0.020207021 -10.849338 0 1646700 -10.849338 -10.849338 0.00065444088 0.00014366888 0.0012830718 0.00053658199 -10.849338 0 1646800 -10.849338 -10.849338 -2.474858e-05 1.0578126e-05 -9.7499153e-05 1.2675285e-05 -10.849338 0 1646900 -10.849338 -10.849338 -5.0170736e-06 4.1817973e-06 -1.153278e-05 -7.7002384e-06 -10.849338 0 1646941 -10.849338 -10.849338 7.7642561e-10 -8.2138537e-09 -1.6957547e-08 2.7500677e-08 -10.849338 0 Loop time of 4.24401 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8492684538 -10.8493378341 -10.8493378341 Force two-norm initial, final = 0.0351105 6.4921e-09 Force max component initial, final = 0.0282306 1.10209e-09 Final line search alpha, max atom move = 0.5 5.51043e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5909 | 3.5909 | 3.5909 | 0.0 | 84.61 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.58 Comm | 0.20459 | 0.20459 | 0.20459 | 0.0 | 4.82 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.03 Other | | 0.4222 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1646941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646941 -10.852589 -10.852589 -4.1809454 7.5821885 -7.0485505 -13.076474 -10.852589 0 1647000 -10.852691 -10.852691 0.064224726 -0.094626417 -0.24661916 0.53391975 -10.852691 0 1647100 -10.852692 -10.852692 0.041471646 0.010841845 0.064889035 0.048684059 -10.852692 0 1647200 -10.852692 -10.852692 0.017754467 0.0086281708 0.031069457 0.013565773 -10.852692 0 1647300 -10.852692 -10.852692 -0.0090625266 -0.0094026338 -0.0040223962 -0.01376255 -10.852692 0 1647400 -10.852692 -10.852692 4.5667474e-05 5.0354839e-05 9.7426261e-05 -1.0778679e-05 -10.852692 0 1647500 -10.852692 -10.852692 2.1005281e-05 5.7735997e-07 2.1893348e-05 4.0545134e-05 -10.852692 0 1647501 -10.852692 -10.852692 -1.1792394e-05 -3.1053059e-05 -1.0146341e-05 5.8222168e-06 -10.852692 0 Loop time of 3.36948 on 1 procs for 560 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 = -10.8525886438 -10.8526918212 -10.8526918212 Force two-norm initial, final = 0.0445233 8.73134e-08 Force max component initial, final = 0.034329 8.14965e-08 Final line search alpha, max atom move = 1 8.14965e-08 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8661 | 2.8661 | 2.8661 | 0.0 | 85.06 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.06 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 3.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.03 Other | | 0.3781 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1647501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647501 -10.856191 -10.856191 -4.4809496 9.4579166 -8.6679239 -14.232841 -10.856191 0 1647600 -10.856312 -10.856312 -0.39633833 -0.19784103 -0.098938905 -0.89223507 -10.856312 0 1647700 -10.856313 -10.856313 0.043905106 0.058473275 0.067218107 0.0060239362 -10.856313 0 1647800 -10.856313 -10.856313 0.042970541 0.047639706 -0.021692796 0.10296471 -10.856313 0 1647900 -10.856313 -10.856313 -0.0044624576 0.016401488 -0.026477911 -0.0033109491 -10.856313 0 1648000 -10.856313 -10.856313 -0.0083198418 -0.0079903169 -0.020416618 0.0034474096 -10.856313 0 1648100 -10.856313 -10.856313 -0.00076316025 -0.0045463315 0.00200319 0.00025366071 -10.856313 0 1648200 -10.856313 -10.856313 -0.0009297076 6.230154e-05 0.0017273643 -0.0045787887 -10.856313 0 1648300 -10.856313 -10.856313 1.3074044e-06 2.1802634e-06 1.6857491e-06 5.6200555e-08 -10.856313 0 1648400 -10.856313 -10.856313 3.2371308e-07 3.9662163e-07 4.0800578e-07 1.6651183e-07 -10.856313 0 1648500 -10.856313 -10.856313 1.3620409e-10 -8.6873176e-10 -4.4609124e-10 1.7234353e-09 -10.856313 0 1648542 -10.856313 -10.856313 -5.8801636e-10 -3.4564918e-10 -4.6335154e-10 -9.5504836e-10 -10.856313 0 Loop time of 6.28799 on 1 procs for 1041 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 = -10.8561911761 -10.8563129857 -10.8563129857 Force two-norm initial, final = 0.0510334 3.50613e-12 Force max component initial, final = 0.0373591 2.50706e-12 Final line search alpha, max atom move = 1 2.50706e-12 Iterations, force evaluations = 1041 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2585 | 5.2585 | 5.2585 | 0.0 | 83.63 Neigh | 0.046144 | 0.046144 | 0.046144 | 0.0 | 0.73 Comm | 0.26131 | 0.26131 | 0.26131 | 0.0 | 4.16 Output | 0.01658 | 0.01658 | 0.01658 | 0.0 | 0.26 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.36 Other | | 0.683 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1648542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648542 -10.859568 -10.859568 -4.2410591 10.607949 -10.078799 -13.252327 -10.859568 0 1648600 -10.859675 -10.859675 0.0011961418 0.099375626 -0.0085864647 -0.087200736 -10.859675 0 1648700 -10.859676 -10.859676 -0.067253813 -0.013206657 -0.13051608 -0.058038705 -10.859676 0 1648800 -10.859676 -10.859676 -0.0016893123 0.0082254557 0.011379529 -0.024672921 -10.859676 0 1648900 -10.859676 -10.859676 0.0045075402 -0.0049660451 -0.0085045062 0.026993172 -10.859676 0 1649000 -10.859676 -10.859676 0.017798699 0.015081016 0.020682312 0.01763277 -10.859676 0 1649100 -10.859676 -10.859676 -2.4545525e-06 -7.6427495e-06 4.7920164e-06 -4.5129243e-06 -10.859676 0 1649200 -10.859676 -10.859676 5.481105e-06 2.1146576e-05 -1.1622677e-05 6.9194162e-06 -10.859676 0 1649248 -10.859676 -10.859676 -4.0879062e-09 -3.2349062e-09 -3.7487072e-09 -5.2801051e-09 -10.859676 0 Loop time of 4.26645 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8595684905 -10.8596759289 -10.8596759289 Force two-norm initial, final = 0.0524255 4.44892e-10 Force max component initial, final = 0.0347798 8.84698e-11 Final line search alpha, max atom move = 0.5 4.42349e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7536 | 3.7536 | 3.7536 | 0.0 | 87.98 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.53 Comm | 0.098428 | 0.098428 | 0.098428 | 0.0 | 2.31 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.03 Other | | 0.3903 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1649248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649248 -10.861974 -10.861974 -3.1597038 10.934205 -11.085426 -9.3278903 -10.861974 0 1649300 -10.86203 -10.86203 -0.21953103 -0.17579909 -0.38851105 -0.094282964 -10.86203 0 1649400 -10.862033 -10.862033 0.034210012 0.052870449 -0.076592059 0.12635165 -10.862033 0 1649500 -10.862033 -10.862033 0.015394837 -0.036919357 -0.058474979 0.14157885 -10.862033 0 1649600 -10.862033 -10.862033 0.021646272 0.25326882 -0.30407461 0.1157446 -10.862033 0 1649700 -10.862033 -10.862033 0.0012438836 -0.00083263716 0.0049200505 -0.00035576247 -10.862033 0 1649800 -10.862033 -10.862033 0.00042130482 0.00087901995 -9.9047793e-05 0.00048394232 -10.862033 0 1649900 -10.862033 -10.862033 3.3745477e-06 3.3601017e-06 1.0181681e-05 -3.4181399e-06 -10.862033 0 1649954 -10.862033 -10.862033 -4.6656327e-10 -2.0762592e-09 1.0295647e-08 -9.6190779e-09 -10.862033 0 Loop time of 4.26162 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8619743855 -10.8620334722 -10.8620334722 Force two-norm initial, final = 0.047973 2.10012e-09 Force max component initial, final = 0.0290886 4.7585e-10 Final line search alpha, max atom move = 0.5 2.37925e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5715 | 3.5715 | 3.5715 | 0.0 | 83.81 Neigh | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.58 Comm | 0.22917 | 0.22917 | 0.22917 | 0.0 | 5.38 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.48 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.03 Other | | 0.4142 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1649954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649954 -10.862542 -10.862542 -0.71055242 11.340186 -11.413372 -2.0584712 -10.862542 0 1650000 -10.862556 -10.862556 -0.059933278 -0.031011719 0.060380145 -0.20916826 -10.862556 0 1650100 -10.862556 -10.862556 -0.035781471 0.0065877543 0.0001469665 -0.11407913 -10.862556 0 1650200 -10.862556 -10.862556 -0.026569299 -0.070515193 0.061922116 -0.071114821 -10.862556 0 1650300 -10.862556 -10.862556 -0.0097265693 -0.021922876 0.010315983 -0.017572815 -10.862556 0 1650400 -10.862556 -10.862556 0.0033632828 0.0026086218 0.001243832 0.0062373946 -10.862556 0 1650500 -10.862556 -10.862556 0.00019745977 -0.0048004472 0.002247392 0.0031454345 -10.862556 0 1650600 -10.862556 -10.862556 -4.3148507e-05 7.2557042e-06 -0.00029003742 0.0001533362 -10.862556 0 1650672 -10.862556 -10.862556 -1.0357795e-06 -7.9515589e-05 6.5449282e-05 1.0958968e-05 -10.862556 0 Loop time of 4.30864 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8625415636 -10.8625561488 -10.8625561488 Force two-norm initial, final = 0.0426051 3.09573e-07 Force max component initial, final = 0.029946 2.08565e-07 Final line search alpha, max atom move = 0.5 1.04282e-07 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.678 | 3.678 | 3.678 | 0.0 | 85.36 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.03 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 4.65 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.51 Other | | 0.4071 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1650672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650672 -10.860535 -10.860535 2.7890243 11.06912 -10.922994 8.2209468 -10.860535 0 1650700 -10.860582 -10.860582 -0.55266048 -1.6010305 0.44528942 -0.50224039 -10.860582 0 1650800 -10.860585 -10.860585 -0.034595525 -0.084221856 0.10769665 -0.12726137 -10.860585 0 1650900 -10.860585 -10.860585 -0.002905369 -0.011988836 0.014769449 -0.01149672 -10.860585 0 1651000 -10.860585 -10.860585 -0.0019249293 -0.0019843016 -0.0020646689 -0.0017258174 -10.860585 0 1651100 -10.860585 -10.860585 3.7248814e-05 -4.3876991e-05 -0.00029898144 0.00045460487 -10.860585 0 1651182 -10.860585 -10.860585 -0.00011613736 -7.2278977e-05 7.3202775e-06 -0.00028345338 -10.860585 0 Loop time of 3.0739 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 = -10.8605350084 -10.8605851792 -10.8605851792 Force two-norm initial, final = 0.0464664 7.68148e-07 Force max component initial, final = 0.029042 7.43664e-07 Final line search alpha, max atom move = 1 7.43664e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6544 | 2.6544 | 2.6544 | 0.0 | 86.35 Neigh | 0.0032229 | 0.0032229 | 0.0032229 | 0.0 | 0.10 Comm | 0.09142 | 0.09142 | 0.09142 | 0.0 | 2.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.03 Other | | 0.3237 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1651182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651182 -10.855659 -10.855659 6.7539142 9.7299691 -9.6783937 20.210167 -10.855659 0 1651200 -10.855856 -10.855856 -0.99833039 -1.1865572 -0.77649168 -1.0319423 -10.855856 0 1651300 -10.855886 -10.855886 -0.05927264 -0.047942643 -0.14269001 0.012814735 -10.855886 0 1651400 -10.855886 -10.855886 -0.034146869 -0.068553991 -0.0023200891 -0.031566526 -10.855886 0 1651500 -10.855886 -10.855886 -0.013678265 -0.012799149 -0.011534827 -0.016700818 -10.855886 0 1651600 -10.855886 -10.855886 -0.016310933 -0.002323613 -0.029680177 -0.016929009 -10.855886 0 1651700 -10.855886 -10.855886 0.00022890608 0.00011336379 0.00026866473 0.00030468971 -10.855886 0 1651800 -10.855886 -10.855886 6.2594769e-05 -4.4789441e-05 3.3982373e-05 0.00019859138 -10.855886 0 1651890 -10.855886 -10.855886 -1.4228201e-05 -1.4281183e-05 -1.4142767e-05 -1.4260652e-05 -10.855886 0 Loop time of 4.27867 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8556592997 -10.8558864674 -10.8558864674 Force two-norm initial, final = 0.0653026 7.79694e-08 Force max component initial, final = 0.0530301 3.74759e-08 Final line search alpha, max atom move = 0.5 1.87379e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6408 | 3.6408 | 3.6408 | 0.0 | 85.09 Neigh | 0.0053911 | 0.0053911 | 0.0053911 | 0.0 | 0.13 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 3.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.03 Other | | 0.4791 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 1651890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651890 -10.848267 -10.848267 10.27795 7.2880152 -8.1052984 31.651132 -10.848267 0 1651900 -10.84868 -10.84868 -5.5880209 -6.7511807 -4.1331955 -5.8796865 -10.84868 0 1652000 -10.848783 -10.848783 0.060818828 0.05382376 0.064090316 0.064542408 -10.848783 0 1652100 -10.848783 -10.848783 0.052008731 0.038737273 0.098228522 0.019060397 -10.848783 0 1652200 -10.848783 -10.848783 0.016339185 0.025969498 0.017281738 0.0057663201 -10.848783 0 1652300 -10.848783 -10.848783 0.0045657921 0.0097996887 0.010178995 -0.0062813072 -10.848783 0 1652400 -10.848783 -10.848783 0.011374299 0.019111603 0.0099353502 0.0050759427 -10.848783 0 1652500 -10.848783 -10.848783 0.0036717397 -0.003834533 0.0038110647 0.011038688 -10.848783 0 1652600 -10.848783 -10.848783 -0.00050815861 -0.00094940692 0.00030563534 -0.00088070424 -10.848783 0 1652700 -10.848783 -10.848783 -8.2602179e-05 -0.00056314454 0.00083321973 -0.00051788173 -10.848783 0 1652800 -10.848783 -10.848783 -0.0013706692 -0.0012614858 -0.0023783551 -0.00047216679 -10.848783 0 1652900 -10.848783 -10.848783 -2.9000478e-05 4.509049e-05 -0.00030181007 0.00016971814 -10.848783 0 1653000 -10.848783 -10.848783 6.5899388e-05 0.0015153047 0.00039277819 -0.0017103848 -10.848783 0 1653100 -10.848783 -10.848783 -0.00026464496 -0.00015877897 -0.00024700335 -0.00038815257 -10.848783 0 1653200 -10.848783 -10.848783 -4.832364e-05 -0.0001808769 -8.4027741e-05 0.00011993372 -10.848783 0 1653298 -10.848783 -10.848783 -6.1901435e-10 1.0866853e-07 -1.2653173e-07 1.6006165e-08 -10.848783 0 Loop time of 8.55663 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8482668046 -10.8487830829 -10.8487830829 Force two-norm initial, final = 0.089937 1.01044e-08 Force max component initial, final = 0.0830686 2.48644e-09 Final line search alpha, max atom move = 0.5 1.24322e-09 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3429 | 7.3429 | 7.3429 | 0.0 | 85.82 Neigh | 0.045417 | 0.045417 | 0.045417 | 0.0 | 0.53 Comm | 0.3193 | 0.3193 | 0.3193 | 0.0 | 3.73 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Modify | 0.0027933 | 0.0027933 | 0.0027933 | 0.0 | 0.03 Other | | 0.8458 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1653298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653298 -10.839198 -10.839198 12.797995 4.3412661 -6.3360455 40.388766 -10.839198 0 1653300 -10.839243 -10.839243 0.86958564 2.8926188 3.8924984 -4.1763603 -10.839243 0 1653400 -10.839996 -10.839996 -0.32956891 -0.10858841 -0.69368977 -0.18642855 -10.839996 0 1653500 -10.840002 -10.840002 0.034794812 -0.1309343 0.39139934 -0.1560806 -10.840002 0 1653600 -10.840002 -10.840002 0.045617698 -0.012942613 0.079952184 0.069843524 -10.840002 0 1653700 -10.840002 -10.840002 0.029905226 0.035350389 0.034522269 0.01984302 -10.840002 0 1653800 -10.840002 -10.840002 -0.00081164855 -5.8602414e-05 -0.00063514689 -0.0017411963 -10.840002 0 1653900 -10.840002 -10.840002 -0.00013492446 -0.00036062588 -0.00024601684 0.00020186933 -10.840002 0 1654000 -10.840002 -10.840002 3.2830007e-06 2.4581113e-06 5.9060321e-07 6.8002877e-06 -10.840002 0 1654019 -10.840002 -10.840002 -1.0343048e-08 7.3097e-08 5.5707189e-07 -6.6119803e-07 -10.840002 0 Loop time of 4.40946 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8391976425 -10.8400022294 -10.8400022294 Force two-norm initial, final = 0.110648 4.72977e-09 Force max component initial, final = 0.106037 1.73564e-09 Final line search alpha, max atom move = 0.5 8.6782e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 85.49 Neigh | 0.051888 | 0.051888 | 0.051888 | 0.0 | 1.18 Comm | 0.2182 | 0.2182 | 0.2182 | 0.0 | 4.95 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.03 Other | | 0.3679 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1654019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654019 -10.829396 -10.829396 14.282268 1.637034 -4.5971943 45.806966 -10.829396 0 1654100 -10.830383 -10.830383 0.24711461 0.70865437 0.89519853 -0.86250906 -10.830383 0 1654200 -10.830391 -10.830391 -0.19259833 -0.034506096 -0.54660512 0.0033162416 -10.830391 0 1654300 -10.830393 -10.830393 0.11312019 0.40662457 -0.13919683 0.071932831 -10.830393 0 1654400 -10.830395 -10.830395 -0.17465259 -0.14808065 -0.23762738 -0.13824973 -10.830395 0 1654500 -10.830395 -10.830395 0.068715099 0.048914141 0.059958887 0.09727227 -10.830395 0 1654600 -10.830395 -10.830395 -0.0043929926 -0.0038932471 0.0037133063 -0.012999037 -10.830395 0 1654700 -10.830395 -10.830395 0.00048891413 -5.4296792e-06 -0.0053504908 0.0068226628 -10.830395 0 1654800 -10.830395 -10.830395 0.0082077261 0.005147803 0.0099845334 0.009490842 -10.830395 0 1654900 -10.830395 -10.830395 0.0025015484 0.002288589 0.0028523809 0.0023636753 -10.830395 0 1655000 -10.830395 -10.830395 0.00041979845 0.0009802429 -4.9729244e-05 0.0003288817 -10.830395 0 1655022 -10.830395 -10.830395 -0.00070751553 -0.0014328739 7.1642225e-06 -0.00069683686 -10.830395 0 Loop time of 6.12337 on 1 procs for 1003 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8293955977 -10.8303953877 -10.8303953877 Force two-norm initial, final = 0.124023 4.21938e-06 Force max component initial, final = 0.120314 3.76593e-06 Final line search alpha, max atom move = 1 3.76593e-06 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2515 | 5.2515 | 5.2515 | 0.0 | 85.76 Neigh | 0.0886 | 0.0886 | 0.0886 | 0.0 | 1.45 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.86 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.03 Other | | 0.6672 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 1655022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655022 -10.819672 -10.819672 14.909716 -0.3330168 -3.0879633 48.15013 -10.819672 0 1655100 -10.820733 -10.820733 -0.023587568 -0.10190565 0.28670719 -0.25556424 -10.820733 0 1655200 -10.820742 -10.820742 0.089592956 0.16564103 0.19630563 -0.093167796 -10.820742 0 1655300 -10.820742 -10.820742 0.017690583 0.013158596 0.019807568 0.020105585 -10.820742 0 1655400 -10.820742 -10.820742 0.0087843336 0.017306938 -0.0022131012 0.011259164 -10.820742 0 1655474 -10.820742 -10.820742 -0.00023621815 7.9084241e-05 -0.00013762947 -0.00065010922 -10.820742 0 Loop time of 2.84127 on 1 procs for 452 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8196716601 -10.8207418635 -10.8207418635 Force two-norm initial, final = 0.129849 2.16308e-06 Force max component initial, final = 0.126534 1.70824e-06 Final line search alpha, max atom move = 1 1.70824e-06 Iterations, force evaluations = 452 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4344 | 2.4344 | 2.4344 | 0.0 | 85.68 Neigh | 0.14782 | 0.14782 | 0.14782 | 0.0 | 5.20 Comm | 0.078477 | 0.078477 | 0.078477 | 0.0 | 2.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.60 Other | | 0.1633 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1655474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655474 -10.810607 -10.810607 14.747398 -1.4930657 -1.9225144 47.657775 -10.810607 0 1655500 -10.811543 -10.811543 -0.82922348 -2.0308972 -0.080038706 -0.37673451 -10.811543 0 1655600 -10.811622 -10.811622 0.1310708 0.20624316 0.10785675 0.079112479 -10.811622 0 1655700 -10.811624 -10.811624 0.17427664 0.13516262 -0.011921652 0.39958894 -10.811624 0 1655800 -10.811625 -10.811625 0.061757668 0.085640126 0.016507793 0.083125087 -10.811625 0 1655900 -10.811629 -10.811629 -0.067591519 0.20278828 -0.50696436 0.10140152 -10.811629 0 1656000 -10.811629 -10.811629 0.057026686 0.088779103 0.0056713322 0.076629623 -10.811629 0 1656100 -10.811629 -10.811629 -0.026994748 -0.054472007 -0.013582762 -0.012929474 -10.811629 0 1656200 -10.811629 -10.811629 -5.3851291e-05 -0.0020199382 -0.0020401053 0.0038984896 -10.811629 0 1656300 -10.811629 -10.811629 0.0002971134 0.00023401485 0.00040809368 0.00024923166 -10.811629 0 1656400 -10.811629 -10.811629 -1.8841437e-06 -2.3766395e-06 3.0398355e-06 -6.3156272e-06 -10.811629 0 1656467 -10.811629 -10.811629 -8.4279705e-08 -8.2370759e-08 3.0323258e-07 -4.7370094e-07 -10.811629 0 Loop time of 6.10976 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8106070314 -10.8116288955 -10.8116288955 Force two-norm initial, final = 0.128346 1.53004e-09 Force max component initial, final = 0.125311 1.24546e-09 Final line search alpha, max atom move = 1 1.24546e-09 Iterations, force evaluations = 993 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9553 | 4.9553 | 4.9553 | 0.0 | 81.10 Neigh | 0.070118 | 0.070118 | 0.070118 | 0.0 | 1.15 Comm | 0.30955 | 0.30955 | 0.30955 | 0.0 | 5.07 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Modify | 0.063001 | 0.063001 | 0.063001 | 0.0 | 1.03 Other | | 0.7114 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656467 -10.802528 -10.802528 13.92857 -2.0226616 -1.0925462 44.900917 -10.802528 0 1656500 -10.803369 -10.803369 0.23233722 -0.24849477 0.59487629 0.35063014 -10.803369 0 1656600 -10.803412 -10.803412 0.98759947 0.85958355 1.3947766 0.7084383 -10.803412 0 1656700 -10.803421 -10.803421 0.019477149 0.0094342221 0.035236023 0.013761201 -10.803421 0 1656800 -10.803421 -10.803421 0.023940126 0.049452791 0.082726179 -0.06035859 -10.803421 0 1656900 -10.803421 -10.803421 -0.0011275354 4.8218954e-05 -0.00048978926 -0.002941036 -10.803421 0 1657000 -10.803421 -10.803421 0.00023878648 0.00033593892 0.00032133348 5.9087038e-05 -10.803421 0 1657100 -10.803421 -10.803421 -3.2018541e-05 -0.00012025091 -9.647608e-05 0.00012067137 -10.803421 0 1657178 -10.803421 -10.803421 -4.4156996e-08 -1.1732084e-06 -1.8967075e-06 2.937445e-06 -10.803421 0 Loop time of 4.35792 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8025279102 -10.8034212901 -10.8034212901 Force two-norm initial, final = 0.120863 1.24782e-08 Force max component initial, final = 0.118132 7.72801e-09 Final line search alpha, max atom move = 0.5 3.86401e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7003 | 3.7003 | 3.7003 | 0.0 | 84.91 Neigh | 0.11615 | 0.11615 | 0.11615 | 0.0 | 2.67 Comm | 0.1609 | 0.1609 | 0.1609 | 0.0 | 3.69 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.03 Other | | 0.3789 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1657178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657178 -10.795558 -10.795558 12.366382 -2.5862417 -0.64273026 40.328117 -10.795558 0 1657200 -10.7962 -10.7962 -6.9396152 -7.0511625 -7.2781509 -6.4895323 -10.7962 0 1657300 -10.796264 -10.796264 0.77767823 1.7993115 1.0421901 -0.50846684 -10.796264 0 1657400 -10.796271 -10.796271 0.13378187 0.58362583 -0.11243035 -0.069849859 -10.796271 0 1657500 -10.796274 -10.796274 0.11023083 -0.092480439 -0.19797359 0.62114651 -10.796274 0 1657600 -10.796276 -10.796276 -0.048844548 -0.027214676 -0.072066696 -0.047252272 -10.796276 0 1657700 -10.796276 -10.796276 -0.018015728 -0.021915302 -0.033648805 0.0015169215 -10.796276 0 1657800 -10.796276 -10.796276 -0.0031737919 -0.01980439 0.0067581408 0.0035248736 -10.796276 0 1657900 -10.796276 -10.796276 -0.00021738027 0.00010838557 -0.0014786201 0.00071809377 -10.796276 0 1658000 -10.796276 -10.796276 -3.9233059e-05 -0.00035892909 0.0032019827 -0.0029607528 -10.796276 0 1658100 -10.796276 -10.796276 3.4444009e-06 -1.246772e-05 -8.6883611e-06 3.1489284e-05 -10.796276 0 1658200 -10.796276 -10.796276 1.1300666e-06 1.4396893e-06 2.5044646e-06 -5.5395405e-07 -10.796276 0 1658234 -10.796276 -10.796276 -1.0590973e-08 1.8407374e-07 1.4976546e-09 -2.1734431e-07 -10.796276 0 Loop time of 6.42408 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7955579847 -10.7962764688 -10.7962764688 Force two-norm initial, final = 0.108622 9.28404e-10 Force max component initial, final = 0.106164 5.72149e-10 Final line search alpha, max atom move = 0.5 2.86074e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4992 | 5.4992 | 5.4992 | 0.0 | 85.60 Neigh | 0.089284 | 0.089284 | 0.089284 | 0.0 | 1.39 Comm | 0.21372 | 0.21372 | 0.21372 | 0.0 | 3.33 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.03 Other | | 0.6194 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1658234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658234 -10.78966 -10.78966 10.221825 -3.3844391 -0.36131985 34.411233 -10.78966 0 1658300 -10.790181 -10.790181 -0.30232834 -0.73447308 0.15882067 -0.33133261 -10.790181 0 1658400 -10.790188 -10.790188 -0.050844631 -0.21248413 -0.10844978 0.16840002 -10.790188 0 1658500 -10.790191 -10.790191 0.056000082 0.45323203 -0.25356056 -0.031671224 -10.790191 0 1658600 -10.790192 -10.790192 -0.29003081 -0.26357261 -0.23620368 -0.37031615 -10.790192 0 1658700 -10.790192 -10.790192 -0.0003447516 0.00088519855 0.00038520936 -0.0023046627 -10.790192 0 1658800 -10.790192 -10.790192 0.0001728923 0.00010338952 7.076883e-05 0.00034451856 -10.790192 0 1658900 -10.790192 -10.790192 -2.5215047e-06 -3.5020372e-06 -2.0004475e-06 -2.0620292e-06 -10.790192 0 1659000 -10.790192 -10.790192 -5.6713999e-08 -1.0265859e-07 -9.2090656e-08 2.4607247e-08 -10.790192 0 1659017 -10.790192 -10.790192 6.9855559e-09 -1.6672695e-08 1.061713e-08 2.7012233e-08 -10.790192 0 Loop time of 4.76668 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.789660383 -10.7901919348 -10.7901919348 Force two-norm initial, final = 0.0929583 9.69343e-11 Force max component initial, final = 0.090637 7.11474e-11 Final line search alpha, max atom move = 1 7.11474e-11 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1168 | 4.1168 | 4.1168 | 0.0 | 86.37 Neigh | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 0.21 Comm | 0.17117 | 0.17117 | 0.17117 | 0.0 | 3.59 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.03 Other | | 0.467 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1659017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659017 -10.784748 -10.784748 8.3791255 -3.3841346 -0.018010759 28.539522 -10.784748 0 1659100 -10.785121 -10.785121 -0.15819829 -0.19078515 -0.014072066 -0.26973765 -10.785121 0 1659200 -10.785122 -10.785122 -0.098233238 -0.24863367 -0.10223318 0.05616714 -10.785122 0 1659300 -10.785122 -10.785122 -0.028248047 0.016776104 -0.046523248 -0.054996997 -10.785122 0 1659400 -10.785123 -10.785123 0.0026821723 -0.0010425908 -0.0063142771 0.015403385 -10.785123 0 1659482 -10.785123 -10.785123 0.00053065083 0.00062661813 0.00063273256 0.00033260179 -10.785123 0 Loop time of 2.82484 on 1 procs for 465 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 = -10.7847484949 -10.7851225444 -10.7851225444 Force two-norm initial, final = 0.0772885 3.43654e-06 Force max component initial, final = 0.0752065 1.66793e-06 Final line search alpha, max atom move = 1 1.66793e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3537 | 2.3537 | 2.3537 | 0.0 | 83.32 Neigh | 0.044296 | 0.044296 | 0.044296 | 0.0 | 1.57 Comm | 0.090409 | 0.090409 | 0.090409 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.75 Other | | 0.315 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659482 -10.780787 -10.780787 7.0343501 -2.5281659 0.35659069 23.274625 -10.780787 0 1659500 -10.780996 -10.780996 -9.0253572 -8.7578776 -7.6357033 -10.682491 -10.780996 0 1659600 -10.781037 -10.781037 0.021404551 -0.067398288 0.27080919 -0.13919725 -10.781037 0 1659700 -10.781039 -10.781039 0.085078859 -0.22425489 0.42117446 0.058317004 -10.781039 0 1659800 -10.78104 -10.78104 -0.079899394 0.075663662 -0.019969094 -0.29539275 -10.78104 0 1659900 -10.78104 -10.78104 -0.0085056879 -0.018547136 -0.014451605 0.0074816772 -10.78104 0 1660000 -10.78104 -10.78104 -0.00074541367 -0.00057770114 -0.0017508667 9.2326822e-05 -10.78104 0 1660092 -10.78104 -10.78104 -6.060101e-06 -3.078947e-06 -4.3765724e-06 -1.0724784e-05 -10.78104 0 Loop time of 3.69019 on 1 procs for 610 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 = -10.7807866396 -10.7810400271 -10.7810400271 Force two-norm initial, final = 0.0629759 4.59076e-08 Force max component initial, final = 0.0613571 2.82732e-08 Final line search alpha, max atom move = 1 2.82732e-08 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1832 | 3.1832 | 3.1832 | 0.0 | 86.26 Neigh | 0.042838 | 0.042838 | 0.042838 | 0.0 | 1.16 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 4.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.03 Other | | 0.3064 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660092 -10.777767 -10.777767 5.7706395 -1.4300905 0.6449284 18.097081 -10.777767 0 1660100 -10.777869 -10.777869 -1.3463281 -3.1722719 -2.1778682 1.3111558 -10.777869 0 1660200 -10.777923 -10.777923 0.0024227478 -0.041146761 0.052848845 -0.0044338403 -10.777923 0 1660300 -10.777924 -10.777924 0.0017766231 0.0074238133 -0.019861495 0.017767551 -10.777924 0 1660400 -10.777924 -10.777924 0.0043176185 -0.0067234674 0.023168156 -0.0034918328 -10.777924 0 1660500 -10.777924 -10.777924 0.024411896 0.016493063 0.022674479 0.034068148 -10.777924 0 1660600 -10.777924 -10.777924 -0.00010849126 0.003231402 0.0017982622 -0.005355138 -10.777924 0 1660658 -10.777924 -10.777924 0.00011424218 0.00019111106 0.00014883503 2.7804506e-06 -10.777924 0 Loop time of 3.44046 on 1 procs for 566 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 = -10.7777665677 -10.7779236133 -10.7779236133 Force two-norm initial, final = 0.0488701 7.66177e-07 Force max component initial, final = 0.0477244 5.04139e-07 Final line search alpha, max atom move = 1 5.04139e-07 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8489 | 2.8489 | 2.8489 | 0.0 | 82.81 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 0.78 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 4.03 Output | 0.041053 | 0.041053 | 0.041053 | 0.0 | 1.19 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.63 Other | | 0.3634 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660658 -10.775656 -10.775656 4.3890296 -0.5166284 0.76394054 12.919777 -10.775656 0 1660700 -10.775735 -10.775735 0.2649358 -0.35630277 1.9719064 -0.82079622 -10.775735 0 1660800 -10.775739 -10.775739 0.058220089 0.030987406 0.024695054 0.11897781 -10.775739 0 1660900 -10.775739 -10.775739 0.032130551 -0.011279219 -0.017862963 0.12553384 -10.775739 0 1661000 -10.775739 -10.775739 0.00021479936 -0.0052348427 -0.0053739916 0.011253232 -10.775739 0 1661100 -10.775739 -10.775739 9.5142569e-05 -0.0025341266 0.0015507022 0.001268852 -10.775739 0 1661200 -10.775739 -10.775739 0.00058263005 -0.00021256091 0.0014996353 0.00046081581 -10.775739 0 1661300 -10.775739 -10.775739 -0.00031358359 -0.00034083491 -0.00028157231 -0.00031834354 -10.775739 0 1661393 -10.775739 -10.775739 -0.00017732781 -0.00015878379 -7.6253568e-05 -0.00029694607 -10.775739 0 Loop time of 4.43262 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 = -10.7756560592 -10.7757389737 -10.7757389737 Force two-norm initial, final = 0.0348637 9.22682e-07 Force max component initial, final = 0.034081 7.83338e-07 Final line search alpha, max atom move = 1 7.83338e-07 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7241 | 3.7241 | 3.7241 | 0.0 | 84.02 Neigh | 0.0054457 | 0.0054457 | 0.0054457 | 0.0 | 0.12 Comm | 0.17328 | 0.17328 | 0.17328 | 0.0 | 3.91 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.03 Other | | 0.5281 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 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 : 1661393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661393 -10.774405 -10.774405 2.7767337 -0.12445019 0.64048101 7.8141704 -10.774405 0 1661400 -10.774426 -10.774426 0.33517639 0.32647442 0.38153982 0.29751492 -10.774426 0 1661500 -10.774437 -10.774437 0.0085055869 0.022036264 0.012704424 -0.0092239272 -10.774437 0 1661600 -10.774437 -10.774437 -0.019876219 -0.024412011 -0.015338721 -0.019877925 -10.774437 0 1661700 -10.774437 -10.774437 0.00081788907 -0.0033984074 0.0013883927 0.0044636819 -10.774437 0 1661800 -10.774437 -10.774437 -0.00041175074 -0.00025246943 -0.00050454025 -0.00047824254 -10.774437 0 1661854 -10.774437 -10.774437 0.00024354504 0.00032825339 0.00019231964 0.0002100621 -10.774437 0 Loop time of 2.82107 on 1 procs for 461 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 = -10.7744054758 -10.7744373182 -10.7744373182 Force two-norm initial, final = 0.0211208 1.15257e-06 Force max component initial, final = 0.0206176 8.66211e-07 Final line search alpha, max atom move = 1 8.66211e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3435 | 2.3435 | 2.3435 | 0.0 | 83.07 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 0.91 Comm | 0.094362 | 0.094362 | 0.094362 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.3564 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661854 -10.77396 -10.77396 1.0139631 -0.15939703 0.36573106 2.8355553 -10.77396 0 1661900 -10.773965 -10.773965 0.088573071 0.037120965 0.1229773 0.10562095 -10.773965 0 1662000 -10.773965 -10.773965 -0.051759887 0.00051782964 -0.1542103 -0.0015871939 -10.773965 0 1662100 -10.773965 -10.773965 6.1034481e-06 -0.00026930352 0.00045460232 -0.00016698846 -10.773965 0 1662200 -10.773965 -10.773965 -5.9487196e-06 1.4975355e-05 -3.4790672e-05 1.9691582e-06 -10.773965 0 1662226 -10.773965 -10.773965 -1.8472732e-06 -2.5938168e-06 5.8413583e-07 -3.5321387e-06 -10.773965 0 Loop time of 2.21865 on 1 procs for 372 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7739601753 -10.7739652578 -10.7739652578 Force two-norm initial, final = 0.00774169 3.53913e-08 Force max component initial, final = 0.00748262 9.32089e-09 Final line search alpha, max atom move = 0.5 4.66045e-09 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.935 | 1.935 | 1.935 | 0.0 | 87.22 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.05 Comm | 0.066199 | 0.066199 | 0.066199 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.2154 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662226 -10.774301 -10.774301 -0.70171737 -0.20743064 0.067701678 -1.9654231 -10.774301 0 1662300 -10.774304 -10.774304 0.054783034 -0.0026204824 0.16473447 0.0022351118 -10.774304 0 1662400 -10.774304 -10.774304 -0.0042676433 -0.022961311 -0.0012649547 0.011423336 -10.774304 0 1662500 -10.774304 -10.774304 -0.00036541337 0.0042651593 -0.0020266114 -0.003334788 -10.774304 0 1662600 -10.774304 -10.774304 0.0047962172 0.0018868625 0.0015841789 0.01091761 -10.774304 0 1662700 -10.774304 -10.774304 -0.00027922058 -0.00027612217 -0.00032556109 -0.00023597849 -10.774304 0 1662800 -10.774304 -10.774304 2.7945976e-06 3.219273e-06 2.6047584e-06 2.5597613e-06 -10.774304 0 1662900 -10.774304 -10.774304 -1.574759e-07 -4.0966378e-07 -2.2855545e-07 1.6579154e-07 -10.774304 0 1662976 -10.774304 -10.774304 -1.3179868e-10 6.7471243e-11 -2.6533632e-10 -1.9753097e-10 -10.774304 0 Loop time of 4.48042 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7743006547 -10.7743036223 -10.7743036223 Force two-norm initial, final = 0.00537383 7.85821e-12 Force max component initial, final = 0.00518674 1.82197e-12 Final line search alpha, max atom move = 0.5 9.10984e-13 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7761 | 3.7761 | 3.7761 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20597 | 0.20597 | 0.20597 | 0.0 | 4.60 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.03 Other | | 0.4966 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662976 -10.775436 -10.775436 -2.3282527 -0.19791976 -0.22598281 -6.5608557 -10.775436 0 1663000 -10.775458 -10.775458 0.23370198 0.36300458 0.038711061 0.29939032 -10.775458 0 1663100 -10.77546 -10.77546 0.10045128 0.19461308 0.063867345 0.042873422 -10.77546 0 1663200 -10.77546 -10.77546 0.060158703 0.15293964 -0.036023621 0.063560087 -10.77546 0 1663300 -10.77546 -10.77546 0.011082827 0.016244811 0.0014919746 0.015511696 -10.77546 0 1663400 -10.775461 -10.775461 0.012287517 -0.011915782 0.042226409 0.0065519246 -10.775461 0 1663500 -10.775461 -10.775461 4.2726219e-05 1.7494112e-05 0.0001405573 -2.9872758e-05 -10.775461 0 1663600 -10.775461 -10.775461 2.1752483e-06 8.1963577e-06 -5.9579409e-07 -1.0748189e-06 -10.775461 0 1663700 -10.775461 -10.775461 -5.8726398e-06 -7.3050003e-06 -4.1567702e-06 -6.1561488e-06 -10.775461 0 1663800 -10.775461 -10.775461 -3.2270425e-08 -1.4388263e-08 -3.6599625e-08 -4.5823387e-08 -10.775461 0 1663871 -10.775461 -10.775461 -1.9234333e-10 -4.0435265e-10 2.9942906e-10 -4.721064e-10 -10.775461 0 Loop time of 5.34737 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7754361715 -10.7754605151 -10.7754605151 Force two-norm initial, final = 0.0177099 2.01546e-12 Force max component initial, final = 0.0173134 1.24581e-12 Final line search alpha, max atom move = 0.5 6.22906e-13 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5428 | 4.5428 | 4.5428 | 0.0 | 84.95 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.02 Comm | 0.22334 | 0.22334 | 0.22334 | 0.0 | 4.18 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.03 Other | | 0.578 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663871 -10.777413 -10.777413 -3.7376538 0.15930528 -0.42476944 -10.947497 -10.777413 0 1663900 -10.777476 -10.777476 -0.018472523 -0.17039323 0.054172013 0.060803647 -10.777476 0 1664000 -10.77748 -10.77748 -0.22697646 -0.11588367 -0.42157384 -0.14347186 -10.77748 0 1664100 -10.77748 -10.77748 0.059827386 0.11329752 0.055649656 0.010534983 -10.77748 0 1664200 -10.77748 -10.77748 -0.017524517 -0.028317023 -0.027248777 0.0029922495 -10.77748 0 1664300 -10.77748 -10.77748 -9.2937383e-05 -0.00099637541 2.6886613e-05 0.00069067665 -10.77748 0 1664400 -10.77748 -10.77748 0.0036508742 -0.0032600758 0.0082309271 0.0059817714 -10.77748 0 1664500 -10.77748 -10.77748 -0.0022406697 -0.00017179157 -0.0031957664 -0.0033544512 -10.77748 0 1664529 -10.77748 -10.77748 0.00044412937 0.00065115324 0.0001676361 0.00051359876 -10.77748 0 Loop time of 3.94043 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 = -10.7774132385 -10.777480364 -10.777480364 Force two-norm initial, final = 0.0295322 2.70556e-06 Force max component initial, final = 0.0288857 1.71778e-06 Final line search alpha, max atom move = 1 1.71778e-06 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4674 | 3.4674 | 3.4674 | 0.0 | 88.00 Neigh | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.05 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 4.01 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.017555 | 0.017555 | 0.017555 | 0.0 | 0.45 Other | | 0.2952 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14609 Ave neighs/atom = 125.94 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 : 1664529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664529 -10.780281 -10.780281 -4.8068922 1.0896939 -0.39416027 -15.11621 -10.780281 0 1664600 -10.780409 -10.780409 -0.4431679 -0.58252665 -0.7679582 0.02098116 -10.780409 0 1664700 -10.78041 -10.78041 -0.0013870929 0.011787895 0.00082094219 -0.016770116 -10.78041 0 1664800 -10.78041 -10.78041 0.00092418946 0.0028233486 2.687409e-05 -7.7654283e-05 -10.78041 0 1664895 -10.78041 -10.78041 3.3184807e-05 2.2137982e-05 4.8138553e-05 2.9277886e-05 -10.78041 0 Loop time of 2.23664 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.780281029 -10.7804097751 -10.7804097751 Force two-norm initial, final = 0.0408524 4.64609e-07 Force max component initial, final = 0.0398772 1.26962e-07 Final line search alpha, max atom move = 0.5 6.34812e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8886 | 1.8886 | 1.8886 | 0.0 | 84.44 Neigh | 0.082161 | 0.082161 | 0.082161 | 0.0 | 3.67 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 4.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.03 Other | | 0.1535 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 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 : 1664895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664895 -10.784073 -10.784073 -5.738944 2.1924788 -0.19110494 -19.218206 -10.784073 0 1664900 -10.784211 -10.784211 2.6184311 3.3922989 4.2115195 0.25147494 -10.784211 0 1665000 -10.784274 -10.784274 0.20727905 -0.97921125 0.69924923 0.90179916 -10.784274 0 1665100 -10.784281 -10.784281 -0.61009094 -0.69448407 -0.34747054 -0.78831823 -10.784281 0 1665200 -10.784282 -10.784282 0.056567598 -0.04177796 0.0054350688 0.20604569 -10.784282 0 1665300 -10.784282 -10.784282 0.0078382943 0.015325587 0.016720889 -0.0085315925 -10.784282 0 1665400 -10.784282 -10.784282 0.0029380185 0.016888328 -0.014449373 0.0063751002 -10.784282 0 1665500 -10.784282 -10.784282 0.0021267029 -0.0087993332 0.0061805374 0.0089989044 -10.784282 0 1665600 -10.784282 -10.784282 9.8539913e-05 0.00087973165 -0.00075169619 0.00016758428 -10.784282 0 1665680 -10.784282 -10.784282 7.5186765e-05 0.00013598198 -1.3903075e-05 0.00010348139 -10.784282 0 Loop time of 4.72124 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7840726601 -10.7842821742 -10.7842821742 Force two-norm initial, final = 0.0521053 5.99269e-07 Force max component initial, final = 0.050685 3.58503e-07 Final line search alpha, max atom move = 0.5 1.79251e-07 Iterations, force evaluations = 785 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1986 | 4.1986 | 4.1986 | 0.0 | 88.93 Neigh | 0.069699 | 0.069699 | 0.069699 | 0.0 | 1.48 Comm | 0.097592 | 0.097592 | 0.097592 | 0.0 | 2.07 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.03 Other | | 0.3535 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 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 : 1665680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665680 -10.78881 -10.78881 -6.7436091 3.0500058 0.11522736 -23.39606 -10.78881 0 1665700 -10.789074 -10.789074 -0.17182313 0.20043217 0.1168613 -0.83276286 -10.789074 0 1665800 -10.789118 -10.789118 0.65766141 0.12347333 0.21212276 1.6373881 -10.789118 0 1665900 -10.789121 -10.789121 0.22257394 0.22445694 0.072381412 0.37088348 -10.789121 0 1666000 -10.789122 -10.789122 0.19110974 0.22005124 0.2130006 0.14027739 -10.789122 0 1666100 -10.789122 -10.789122 -0.0064249064 0.0074087523 -0.030438148 0.0037546765 -10.789122 0 1666200 -10.789122 -10.789122 0.03472943 -0.0027836472 0.049896692 0.057075246 -10.789122 0 1666300 -10.789122 -10.789122 0.022757983 0.015250803 0.03070752 0.022315626 -10.789122 0 1666400 -10.789122 -10.789122 -0.0044896908 -0.0062138742 -0.006776677 -0.0004785213 -10.789122 0 1666500 -10.789122 -10.789122 4.6437739e-05 3.8049798e-05 3.6032347e-05 6.5231071e-05 -10.789122 0 1666600 -10.789122 -10.789122 -2.425372e-06 -8.8824551e-07 -6.986929e-07 -5.6891775e-06 -10.789122 0 1666700 -10.789122 -10.789122 1.6361627e-07 1.3510575e-08 2.4102419e-08 4.532358e-07 -10.789122 0 1666800 -10.789122 -10.789122 1.7233723e-10 2.0796372e-10 -1.294356e-09 1.603404e-09 -10.789122 0 1666855 -10.789122 -10.789122 -7.4291274e-11 1.3576598e-10 2.8898151e-10 -6.4762132e-10 -10.789122 0 Loop time of 7.05435 on 1 procs for 1175 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 = -10.7888097858 -10.7891220035 -10.7891220035 Force two-norm initial, final = 0.063526 2.65057e-12 Force max component initial, final = 0.0616835 1.70746e-12 Final line search alpha, max atom move = 1 1.70746e-12 Iterations, force evaluations = 1175 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0338 | 6.0338 | 6.0338 | 0.0 | 85.53 Neigh | 0.070266 | 0.070266 | 0.070266 | 0.0 | 1.00 Comm | 0.22618 | 0.22618 | 0.22618 | 0.0 | 3.21 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Modify | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.03 Other | | 0.7214 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 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 : 1666855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666855 -10.794511 -10.794511 -8.0086787 3.2603519 0.45224331 -27.738631 -10.794511 0 1666900 -10.794938 -10.794938 -0.23064247 -0.019945105 -0.4887942 -0.18318811 -10.794938 0 1667000 -10.794951 -10.794951 0.025177026 0.096477133 -0.023697323 0.0027512693 -10.794951 0 1667100 -10.794951 -10.794951 -0.15743957 -0.16158924 -0.27939785 -0.031331628 -10.794951 0 1667200 -10.794951 -10.794951 -0.093339691 -0.16543821 -0.079241884 -0.035338978 -10.794951 0 1667300 -10.794951 -10.794951 0.017890353 0.0051981237 -0.0025689814 0.051041915 -10.794951 0 1667400 -10.794951 -10.794951 0.018826344 0.012296065 -0.0047496661 0.048932633 -10.794951 0 1667500 -10.794951 -10.794951 0.0013103455 0.00013197491 -0.00026001273 0.0040590742 -10.794951 0 1667600 -10.794951 -10.794951 0.0033486291 0.0037559317 0.0025503702 0.0037395853 -10.794951 0 1667640 -10.794951 -10.794951 1.1070011e-05 -7.2400535e-05 1.659173e-05 8.9018837e-05 -10.794951 0 Loop time of 4.71049 on 1 procs for 785 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7945113564 -10.7949512973 -10.7949512973 Force two-norm initial, final = 0.075175 3.73373e-07 Force max component initial, final = 0.0731048 2.34612e-07 Final line search alpha, max atom move = 0.5 1.17306e-07 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7873 | 3.7873 | 3.7873 | 0.0 | 80.40 Neigh | 0.029989 | 0.029989 | 0.029989 | 0.0 | 0.64 Comm | 0.28534 | 0.28534 | 0.28534 | 0.0 | 6.06 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.47 Other | | 0.5857 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 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 : 1667640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667640 -10.801195 -10.801195 -9.5362233 2.7417174 0.70007383 -32.050461 -10.801195 0 1667700 -10.801771 -10.801771 -0.12952703 -0.45280121 0.32299089 -0.25877076 -10.801771 0 1667800 -10.801786 -10.801786 0.073132641 0.07105537 0.10070033 0.047642225 -10.801786 0 1667900 -10.801786 -10.801786 0.030891364 0.043684295 0.089531157 -0.04054136 -10.801786 0 1668000 -10.801786 -10.801786 -0.11506119 -0.0890629 -0.1021525 -0.15396818 -10.801786 0 1668100 -10.801786 -10.801786 -0.035975395 -0.041269229 -0.038631549 -0.028025407 -10.801786 0 1668200 -10.801786 -10.801786 0.00040422358 -0.0043385398 -0.0048013626 0.010352573 -10.801786 0 1668300 -10.801786 -10.801786 0.00099887029 0.00099595194 0.00090953906 0.0010911199 -10.801786 0 1668344 -10.801786 -10.801786 -8.5271903e-06 -2.4444491e-05 -2.9928466e-05 2.8791386e-05 -10.801786 0 Loop time of 4.2231 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8011950559 -10.8017860875 -10.8017860875 Force two-norm initial, final = 0.0865638 3.14089e-07 Force max component initial, final = 0.084431 7.88054e-08 Final line search alpha, max atom move = 0.5 3.94027e-08 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6409 | 3.6409 | 3.6409 | 0.0 | 86.21 Neigh | 0.067665 | 0.067665 | 0.067665 | 0.0 | 1.60 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 3.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.03 Other | | 0.3734 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668344 -10.808888 -10.808888 -11.114416 1.9795998 0.81372163 -36.136571 -10.808888 0 1668400 -10.80961 -10.80961 -0.13956833 -1.4163642 0.40231496 0.5953442 -10.80961 0 1668500 -10.809642 -10.809642 -0.18487897 -0.21116582 -0.51352839 0.1700573 -10.809642 0 1668600 -10.809643 -10.809643 -0.013083348 -0.00038168642 -0.054338076 0.015469719 -10.809643 0 1668700 -10.809643 -10.809643 -0.013171634 0.034232922 0.012254699 -0.086002522 -10.809643 0 1668800 -10.809643 -10.809643 0.0023834432 0.0094774254 -0.004907835 0.0025807392 -10.809643 0 1668900 -10.809643 -10.809643 4.9148028e-05 9.9405536e-05 4.1623873e-05 6.4146754e-06 -10.809643 0 1668923 -10.809643 -10.809643 -2.122815e-05 -2.7806347e-05 2.1330452e-06 -3.8011149e-05 -10.809643 0 Loop time of 3.58379 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8088882234 -10.809642796 -10.809642796 Force two-norm initial, final = 0.0973546 1.29426e-07 Force max component initial, final = 0.0951459 1.00085e-07 Final line search alpha, max atom move = 1 1.00085e-07 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7893 | 2.7893 | 2.7893 | 0.0 | 77.83 Neigh | 0.15785 | 0.15785 | 0.15785 | 0.0 | 4.40 Comm | 0.099885 | 0.099885 | 0.099885 | 0.0 | 2.79 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.60 Other | | 0.515 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668923 -10.817559 -10.817559 -12.207677 1.2985949 1.2718321 -39.193459 -10.817559 0 1669000 -10.818436 -10.818436 -1.0182805 -1.0509407 0.42545262 -2.4293535 -10.818436 0 1669100 -10.818442 -10.818442 -0.073306805 -0.25562419 -0.25063292 0.2863367 -10.818442 0 1669200 -10.818445 -10.818445 -0.57350623 -0.28538381 -1.2221791 -0.21295583 -10.818445 0 1669300 -10.818448 -10.818448 -0.1322536 0.22719887 -0.17365034 -0.45030934 -10.818448 0 1669400 -10.818449 -10.818449 -0.023369044 -0.010097987 -0.02583839 -0.034170754 -10.818449 0 1669500 -10.81845 -10.81845 -0.00098175561 -1.6019817e-06 -0.022727247 0.019783582 -10.81845 0 1669600 -10.81845 -10.81845 9.3272418e-05 -0.00036271099 -0.00046179234 0.0011043206 -10.81845 0 1669700 -10.81845 -10.81845 0.00017622951 0.0002189365 0.00018470458 0.00012504744 -10.81845 0 1669800 -10.81845 -10.81845 -2.7636438e-07 -1.2308509e-09 -3.5598762e-08 -7.9226353e-07 -10.81845 0 1669825 -10.81845 -10.81845 3.1273045e-08 -2.1521471e-08 2.5766444e-09 1.1276396e-07 -10.81845 0 Loop time of 5.45782 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.817559296 -10.8184495381 -10.8184495381 Force two-norm initial, final = 0.105495 5.23798e-10 Force max component initial, final = 0.103134 2.96745e-10 Final line search alpha, max atom move = 1 2.96745e-10 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7216 | 4.7216 | 4.7216 | 0.0 | 86.51 Neigh | 0.098474 | 0.098474 | 0.098474 | 0.0 | 1.80 Comm | 0.16767 | 0.16767 | 0.16767 | 0.0 | 3.07 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.03 Other | | 0.4681 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669825 -10.82697 -10.82697 -12.684219 0.31890426 2.1385639 -40.510124 -10.82697 0 1669900 -10.827888 -10.827888 0.70286091 -0.29603365 -0.15094497 2.5555613 -10.827888 0 1670000 -10.827919 -10.827919 -0.43979765 -1.3364233 -0.25951732 0.27654766 -10.827919 0 1670100 -10.827925 -10.827925 -0.31615359 -0.2389016 -0.7336369 0.02407773 -10.827925 0 1670200 -10.827928 -10.827928 0.034889541 0.010735373 0.043354082 0.050579168 -10.827928 0 1670300 -10.827928 -10.827928 0.0015358725 -0.023502817 0.001887036 0.026223399 -10.827928 0 1670400 -10.827928 -10.827928 -0.0037213325 -0.0051141372 -0.003068467 -0.0029813934 -10.827928 0 1670500 -10.827928 -10.827928 -0.004146247 -0.0012318702 -0.0035298177 -0.0076770532 -10.827928 0 1670600 -10.827928 -10.827928 4.4880713e-05 6.5272865e-05 6.4342827e-05 5.0264472e-06 -10.827928 0 1670700 -10.827928 -10.827928 -3.4764893e-06 -3.4162757e-06 -3.9924845e-06 -3.0207078e-06 -10.827928 0 1670715 -10.827928 -10.827928 1.21547e-08 -1.530715e-07 -1.4855287e-07 3.3808847e-07 -10.827928 0 Loop time of 5.49397 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.826969976 -10.8279284883 -10.8279284883 Force two-norm initial, final = 0.109089 1.81502e-09 Force max component initial, final = 0.106533 8.89186e-10 Final line search alpha, max atom move = 1 8.89186e-10 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.481 | 4.481 | 4.481 | 0.0 | 81.56 Neigh | 0.24423 | 0.24423 | 0.24423 | 0.0 | 4.45 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 2.48 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.03 Other | | 0.6302 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 61 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 : 1670715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670715 -10.836632 -10.836632 -12.456634 -1.184449 3.3895649 -39.575017 -10.836632 0 1670800 -10.837538 -10.837538 0.048669353 -0.25332602 0.078227579 0.3211065 -10.837538 0 1670900 -10.837554 -10.837554 -0.013139332 0.068376328 -0.061903856 -0.045890468 -10.837554 0 1671000 -10.837555 -10.837555 -0.12628245 -0.1519878 -0.17392056 -0.052938993 -10.837555 0 1671100 -10.837555 -10.837555 -0.0021476186 -0.16905863 0.091431124 0.071184653 -10.837555 0 1671200 -10.837555 -10.837555 -0.0053462639 0.04103928 -0.027203638 -0.029874434 -10.837555 0 1671300 -10.837555 -10.837555 0.00068366644 -0.0015911806 0.0012470079 0.002395172 -10.837555 0 1671400 -10.837555 -10.837555 -0.0016251535 0.00042595006 -0.00084516524 -0.0044562452 -10.837555 0 1671500 -10.837555 -10.837555 0.0028478438 0.004474408 0.00089635349 0.0031727698 -10.837555 0 1671559 -10.837555 -10.837555 -1.1232337e-05 -8.9563515e-06 -1.504386e-05 -9.6967996e-06 -10.837555 0 Loop time of 5.21289 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 = -10.8366317624 -10.8375553321 -10.8375553321 Force two-norm initial, final = 0.106884 7.47737e-08 Force max component initial, final = 0.104011 3.95167e-08 Final line search alpha, max atom move = 1 3.95167e-08 Iterations, force evaluations = 844 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2297 | 4.2297 | 4.2297 | 0.0 | 81.14 Neigh | 0.086474 | 0.086474 | 0.086474 | 0.0 | 1.66 Comm | 0.29342 | 0.29342 | 0.29342 | 0.0 | 5.63 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.32 Modify | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.03 Other | | 0.5851 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1671559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671559 -10.845796 -10.845796 -11.385736 -3.2683589 4.9851769 -35.874026 -10.845796 0 1671600 -10.846507 -10.846507 -1.9585108 -1.8584323 -4.2086141 0.19151412 -10.846507 0 1671700 -10.846547 -10.846547 -0.17418851 0.79684019 0.18286128 -1.502267 -10.846547 0 1671800 -10.846555 -10.846555 -0.052502273 -0.1716737 0.39116338 -0.37699649 -10.846555 0 1671900 -10.846558 -10.846558 0.24359335 -0.12200219 0.66594607 0.18683616 -10.846558 0 1672000 -10.846562 -10.846562 -3.9401709e-05 -0.030438314 -0.018397825 0.048717934 -10.846562 0 1672100 -10.846562 -10.846562 -0.021922425 -0.037165893 -0.032012874 0.003411493 -10.846562 0 1672200 -10.846562 -10.846562 -0.027362179 -0.025299912 -0.024870904 -0.031915722 -10.846562 0 1672300 -10.846562 -10.846562 0.0010919414 0.0015014132 0.0013427889 0.00043162228 -10.846562 0 1672400 -10.846562 -10.846562 0.00039326843 0.00018943341 0.00087374329 0.0001166286 -10.846562 0 1672500 -10.846562 -10.846562 0.00032469622 0.00093192141 0.00025099707 -0.00020882982 -10.846562 0 1672600 -10.846562 -10.846562 0.00024535049 0.00022347127 0.00050831985 4.2603506e-06 -10.846562 0 1672616 -10.846562 -10.846562 -3.2326577e-08 -1.0718211e-07 3.066023e-07 -2.9639992e-07 -10.846562 0 Loop time of 6.41197 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8457956467 -10.8465617063 -10.8465617063 Force two-norm initial, final = 0.0978239 8.35499e-08 Force max component initial, final = 0.0942327 1.7033e-08 Final line search alpha, max atom move = 0.5 8.51651e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7311 | 5.7311 | 5.7311 | 0.0 | 89.38 Neigh | 0.076509 | 0.076509 | 0.076509 | 0.0 | 1.19 Comm | 0.20215 | 0.20215 | 0.20215 | 0.0 | 3.15 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.32 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.35 Other | | 0.3589 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 37 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 : 1672616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672616 -10.853531 -10.853531 -9.3991838 -5.8145278 6.7895058 -29.17253 -10.853531 0 1672700 -10.854037 -10.854037 0.0342102 0.28095427 -1.0428855 0.86456181 -10.854037 0 1672800 -10.854042 -10.854042 0.026048587 -0.02182067 0.031285449 0.068680984 -10.854042 0 1672900 -10.854043 -10.854043 0.0018707463 0.016430357 -0.0068522741 -0.003965844 -10.854043 0 1673000 -10.854043 -10.854043 -0.0083759018 0.023733471 -0.063498709 0.014637532 -10.854043 0 1673100 -10.854043 -10.854043 -0.0072166356 0.0049412063 -0.010274738 -0.016316375 -10.854043 0 1673200 -10.854043 -10.854043 0.0076394454 0.00056784161 0.011630753 0.010719741 -10.854043 0 1673300 -10.854043 -10.854043 -0.0074680881 -0.0052101925 -0.010904366 -0.0062897053 -10.854043 0 1673400 -10.854043 -10.854043 -0.00022623587 -1.0582643e-05 -0.00015558271 -0.00051254225 -10.854043 0 1673500 -10.854043 -10.854043 -9.7716657e-06 2.1788346e-05 -1.768235e-05 -3.3420993e-05 -10.854043 0 1673600 -10.854043 -10.854043 -8.1622965e-06 -5.7140398e-06 -1.2899886e-05 -5.8729642e-06 -10.854043 0 1673672 -10.854043 -10.854043 1.058878e-08 4.2068354e-08 -1.0466531e-07 9.4363299e-08 -10.854043 0 Loop time of 6.40694 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.853530629 -10.8540427232 -10.8540427232 Force two-norm initial, final = 0.0820102 4.79882e-10 Force max component initial, final = 0.076594 2.74665e-10 Final line search alpha, max atom move = 0.5 1.37333e-10 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5555 | 5.5555 | 5.5555 | 0.0 | 86.71 Neigh | 0.055803 | 0.055803 | 0.055803 | 0.0 | 0.87 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 2.07 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.03 Other | | 0.6608 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1673672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673672 -10.858951 -10.858951 -6.5647639 -8.4212164 8.6374505 -19.910526 -10.858951 0 1673700 -10.859173 -10.859173 -0.10830153 0.50230868 -0.22258143 -0.60463186 -10.859173 0 1673800 -10.859193 -10.859193 -0.008341771 0.36461695 -0.56750243 0.17786017 -10.859193 0 1673900 -10.859194 -10.859194 0.070173114 -0.048893401 0.15866458 0.10074817 -10.859194 0 1674000 -10.859195 -10.859195 -0.16845934 -0.01275468 -0.24656923 -0.24605411 -10.859195 0 1674100 -10.859196 -10.859196 -0.0014010502 0.001820657 0.0028228176 -0.0088466251 -10.859196 0 1674200 -10.859196 -10.859196 0.0018345717 0.0013084526 0.0021089326 0.0020863298 -10.859196 0 1674289 -10.859196 -10.859196 -3.1048404e-05 -4.3955572e-05 2.0619159e-05 -6.9808799e-05 -10.859196 0 Loop time of 3.72279 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 = -10.8589510649 -10.8591957313 -10.8591957313 Force two-norm initial, final = 0.0623255 2.73978e-07 Force max component initial, final = 0.0522578 1.83242e-07 Final line search alpha, max atom move = 1 1.83242e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0737 | 3.0737 | 3.0737 | 0.0 | 82.56 Neigh | 0.027267 | 0.027267 | 0.027267 | 0.0 | 0.73 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 3.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.03 Other | | 0.4797 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674289 -10.861554 -10.861554 -3.1097793 -10.400181 10.396375 -9.3255318 -10.861554 0 1674300 -10.861607 -10.861607 0.60621255 1.8951728 0.37272052 -0.44925572 -10.861607 0 1674400 -10.861617 -10.861617 -0.011014528 0.43969941 -0.50420639 0.031463394 -10.861617 0 1674500 -10.861617 -10.861617 -0.025519485 -0.080815608 0.038361132 -0.034103978 -10.861617 0 1674600 -10.861618 -10.861618 -0.013070212 -0.043877278 -0.012274472 0.016941114 -10.861618 0 1674700 -10.861618 -10.861618 -0.00077706889 0.00065854646 -0.001154376 -0.0018353772 -10.861618 0 1674800 -10.861618 -10.861618 -9.5153659e-06 0.00043785863 0.00090327442 -0.0013696791 -10.861618 0 1674900 -10.861618 -10.861618 1.7537538e-06 1.8589407e-06 1.855818e-06 1.5465028e-06 -10.861618 0 1674994 -10.861618 -10.861618 1.8257116e-10 1.7893848e-09 2.2531363e-11 -1.2642027e-09 -10.861618 0 Loop time of 4.212 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 = -10.8615541747 -10.8616176074 -10.8616176074 Force two-norm initial, final = 0.0460942 3.02605e-10 Force max component initial, final = 0.0272904 6.53752e-11 Final line search alpha, max atom move = 1 6.53752e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7089 | 3.7089 | 3.7089 | 0.0 | 88.06 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.59 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 2.44 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.03 Other | | 0.3738 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1674994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674994 -10.861448 -10.861448 0.23923945 -11.466035 11.507569 0.67618382 -10.861448 0 1675000 -10.861459 -10.861459 0.46979453 0.68738482 0.9842977 -0.26229891 -10.861459 0 1675100 -10.86146 -10.86146 -0.070229298 -0.17226279 -0.099446676 0.061021575 -10.86146 0 1675200 -10.86146 -10.86146 -0.016403765 -0.018026206 -0.026100841 -0.0050842482 -10.86146 0 1675300 -10.86146 -10.86146 -0.0031857032 -0.0048499207 -0.0027456141 -0.0019615748 -10.86146 0 1675354 -10.86146 -10.86146 -4.1066498e-07 4.9143475e-05 -1.167989e-05 -3.8695579e-05 -10.86146 0 Loop time of 2.1254 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8614476756 -10.8614602805 -10.8614602805 Force two-norm initial, final = 0.042692 2.74174e-07 Force max component initial, final = 0.0301932 1.28979e-07 Final line search alpha, max atom move = 0.5 6.44894e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.876 | 1.876 | 1.876 | 0.0 | 88.27 Neigh | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Comm | 0.06992 | 0.06992 | 0.06992 | 0.0 | 3.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.03 Other | | 0.1776 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 2:49:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 Created orthogonal box = (0 0 0) to (6.43342 3.71434 175.899) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57789 7.42867 9.09823 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.72228 -10.72228 179.39361 -33.774872 -33.774872 605.73058 -10.72228 0 100 -10.819179 -10.819179 2.5405395 -6.1656046 5.7821908 8.0050321 -10.819179 0 200 -10.819905 -10.819905 0.31220184 0.24612467 0.40615489 0.28432595 -10.819905 0 300 -10.820218 -10.820218 -0.13398884 0.12040957 -0.53828128 0.015905197 -10.820218 0 400 -10.820245 -10.820245 0.57020415 0.22757081 0.60857219 0.87446946 -10.820245 0 500 -10.820251 -10.820251 -0.14924571 -0.036408991 0.060502774 -0.47183091 -10.820251 0 600 -10.820255 -10.820255 -0.027178541 0.25339324 -0.48555033 0.15062147 -10.820255 0 700 -10.820257 -10.820257 0.28605001 0.26060043 0.1781304 0.4194192 -10.820257 0 800 -10.820258 -10.820258 -0.065627627 0.134916 0.043908336 -0.37570721 -10.820258 0 900 -10.849588 -10.849588 0.48377148 -0.94747124 0.9590291 1.4397566 -10.849588 0 1000 -10.857765 -10.857765 7.8388834 -6.8383019 46.588378 -16.233425 -10.857765 0 1100 -10.859397 -10.859397 -4.8498942 -0.10352765 -5.9698182 -8.4763367 -10.859397 0 1200 -10.860339 -10.860339 -0.62714148 -8.9596632 1.4987375 5.5795013 -10.860339 0 1300 -10.861171 -10.861171 8.2245943 -1.7392118 21.113225 5.2997691 -10.861171 0 1400 -10.862124 -10.862124 -0.71280294 -1.3963441 -0.37568044 -0.36638423 -10.862124 0 1500 -10.862298 -10.862298 0.92753024 -2.4952515 1.2886974 3.9891449 -10.862298 0 1600 -10.862462 -10.862462 -0.046898603 -0.017084848 -0.02810098 -0.095509982 -10.862462 0 1700 -10.862463 -10.862463 -0.11439005 -0.12530407 -0.14090493 -0.076961154 -10.862463 0 1800 -10.862463 -10.862463 0.013916597 0.02349303 -0.0025753728 0.020832133 -10.862463 0 1900 -10.862463 -10.862463 0.015309452 0.024331004 0.015454412 0.0061429411 -10.862463 0 2000 -10.862463 -10.862463 -0.0082402521 -0.013779554 -0.014124182 0.0031829795 -10.862463 0 2020 -10.862463 -10.862463 -0.00042568462 -0.00049146976 -0.00032191735 -0.00046366676 -10.862463 0 Loop time of 14.5158 on 1 procs for 2020 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 = -10.7222797885 -10.8624630767 -10.8624630767 Force two-norm initial, final = 1.67796 2.4981e-06 Force max component initial, final = 1.58912 1.29247e-06 Final line search alpha, max atom move = 1 1.29247e-06 Iterations, force evaluations = 2020 4032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 73.91 Neigh | 1.7999 | 1.7999 | 1.7999 | 0.0 | 12.40 Comm | 0.58256 | 0.58256 | 0.58256 | 0.0 | 4.01 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.404 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 526 Dangerous builds = 315 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 -10.719829 -10.719829 180.39536 67.679452 -133.4838 606.99044 -10.719829 0 2100 -10.815819 -10.815819 0.3629925 -6.8219509 7.6675098 0.2434186 -10.815819 0 2200 -10.840331 -10.840331 -4.5351727 8.8880046 -7.3061285 -15.187394 -10.840331 0 2300 -10.845463 -10.845463 2.7674723 3.1029907 3.0072312 2.192195 -10.845463 0 2400 -10.847173 -10.847173 2.8836157 2.2239626 1.2576618 5.1692227 -10.847173 0 2500 -10.848225 -10.848225 -3.6947766 3.5009594 -12.233801 -2.3514886 -10.848225 0 2600 -10.853822 -10.853822 -3.0973906 -5.1783584 -2.3824732 -1.7313401 -10.853822 0 2700 -10.859577 -10.859577 -0.079024619 -2.3963805 -3.1170324 5.276339 -10.859577 0 2800 -10.860124 -10.860124 1.7578714 1.738905 0.50998486 3.0247243 -10.860124 0 2900 -10.860783 -10.860783 -3.4509186 -1.7674869 -5.9249609 -2.6603081 -10.860783 0 3000 -10.861187 -10.861187 0.4987964 2.0290612 -0.87643771 0.34376568 -10.861187 0 3100 -10.861336 -10.861336 0.78355072 0.47796823 1.8714379 0.0012460649 -10.861336 0 3200 -10.86158 -10.86158 0.79996034 1.2023273 0.54464563 0.65290804 -10.86158 0 3300 -10.861715 -10.861715 -0.86880376 1.9306797 -2.2709074 -2.2661836 -10.861715 0 3400 -10.86179 -10.86179 0.2414067 0.28258085 0.14779798 0.29384126 -10.86179 0 3500 -10.86181 -10.86181 0.38250651 0.16072718 1.2468919 -0.26009952 -10.86181 0 3600 -10.861836 -10.861836 0.06151185 -0.026255419 0.12890453 0.081886437 -10.861836 0 3700 -10.861837 -10.861837 -0.035726256 0.096707526 -0.097666144 -0.10622015 -10.861837 0 3800 -10.861838 -10.861838 -0.51256042 -0.86320947 -0.14123798 -0.53323381 -10.861838 0 3900 -10.861838 -10.861838 -0.017980785 -0.039491475 0.0073870911 -0.021837971 -10.861838 0 4000 -10.861839 -10.861839 -0.048578851 -0.028549555 -0.03770811 -0.079478886 -10.861839 0 4100 -10.861839 -10.861839 -0.091669244 -0.017545486 -0.12341918 -0.13404306 -10.861839 0 4200 -10.861839 -10.861839 0.00183384 0.016450131 -0.024249954 0.013301343 -10.861839 0 4300 -10.861839 -10.861839 -0.0092284561 -0.01614328 0.0023352303 -0.013877319 -10.861839 0 4400 -10.861839 -10.861839 0.016149797 0.017757362 0.016455353 0.014236675 -10.861839 0 4500 -10.861839 -10.861839 0.00031729255 1.3251483e-05 0.0034194003 -0.0024807741 -10.861839 0 4600 -10.861839 -10.861839 -0.005308288 -0.0013575132 -0.0064286027 -0.0081387482 -10.861839 0 4700 -10.861839 -10.861839 -0.00070879339 -0.0026110288 -0.00079555138 0.0012802 -10.861839 0 4799 -10.861839 -10.861839 -5.7777881e-06 2.7294296e-05 0.0002352903 -0.00027991796 -10.861839 0 Loop time of 19.7288 on 1 procs for 2779 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 = -10.7198285249 -10.8618390202 -10.8618390202 Force two-norm initial, final = 1.72055 1.96988e-06 Force max component initial, final = 1.59253 7.34371e-07 Final line search alpha, max atom move = 1 7.34371e-07 Iterations, force evaluations = 2779 5551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 76.31 Neigh | 2.1318 | 2.1318 | 2.1318 | 0.0 | 10.81 Comm | 0.9067 | 0.9067 | 0.9067 | 0.0 | 4.60 Output | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.634 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 607 Dangerous builds = 368 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -10.861807 -10.861807 0.043986037 -1.8845836 1.8899133 0.12662837 -10.861807 0 4800 -10.861807 -10.861807 -0.062628052 -0.0065438022 -0.095278829 -0.086061525 -10.861807 0 4900 -10.861807 -10.861807 -0.0046732539 -0.0063019112 -0.0089345333 0.0012166828 -10.861807 0 5000 -10.861808 -10.861808 0.0021797535 -6.257187e-05 0.0031184239 0.0034834084 -10.861808 0 5100 -10.861808 -10.861808 -0.00158691 -0.0017140822 -0.00094035224 -0.0021062955 -10.861808 0 5200 -10.861808 -10.861808 1.8077605e-05 0.00036926971 -0.00049694188 0.00018190499 -10.861808 0 5300 -10.861808 -10.861808 3.0503455e-05 0.00053783626 -0.0004378319 -8.4939892e-06 -10.861808 0 5393 -10.861808 -10.861808 -0.00022429478 -0.00050753822 -7.0089493e-05 -9.525664e-05 -10.861808 0 Loop time of 3.73355 on 1 procs for 594 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 = -10.8618071578 -10.8618075005 -10.8618075005 Force two-norm initial, final = 0.00701598 1.3764e-06 Force max component initial, final = 0.00495864 1.33171e-06 Final line search alpha, max atom move = 1 1.33171e-06 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0989 | 3.0989 | 3.0989 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21556 | 0.21556 | 0.21556 | 0.0 | 5.77 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.03 Other | | 0.4176 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5393 -10.861714 -10.861714 0.12475071 -1.8911899 1.8996022 0.36583981 -10.861714 0 5400 -10.861715 -10.861715 -0.032298921 -0.04287101 -0.040499445 -0.013526308 -10.861715 0 5500 -10.861715 -10.861715 0.015959452 0.00035199466 0.0023213571 0.045205004 -10.861715 0 5600 -10.861715 -10.861715 -0.00042303069 -0.0022643499 -0.0024050489 0.0034003068 -10.861715 0 5700 -10.861715 -10.861715 2.1792718e-06 2.1533306e-05 -3.3405637e-05 1.8410146e-05 -10.861715 0 5753 -10.861715 -10.861715 -2.6322969e-08 -9.6968495e-07 1.6171638e-06 -7.2644779e-07 -10.861715 0 Loop time of 2.28604 on 1 procs for 360 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8617144227 -10.8617148245 -10.8617148245 Force two-norm initial, final = 0.00710622 8.54655e-09 Force max component initial, final = 0.00498407 4.24285e-09 Final line search alpha, max atom move = 0.5 2.12142e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0015 | 2.0015 | 2.0015 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053847 | 0.053847 | 0.053847 | 0.0 | 2.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.2299 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -10.861563 -10.861563 0.20241199 -1.8921018 1.9057086 0.59362916 -10.861563 0 5800 -10.861564 -10.861564 -0.021365701 0.012263045 -0.050820487 -0.025539662 -10.861564 0 5900 -10.861564 -10.861564 0.0036067093 -0.0019258878 0.012393949 0.00035206632 -10.861564 0 6000 -10.861564 -10.861564 0.0007851762 0.0038279399 -0.00090474945 -0.00056766181 -10.861564 0 6100 -10.861564 -10.861564 -0.00032915114 -0.00068553195 -5.2760002e-06 -0.00029664545 -10.861564 0 6114 -10.861564 -10.861564 -1.9141922e-05 -1.7857184e-05 -2.1019266e-05 -1.8549317e-05 -10.861564 0 Loop time of 2.25979 on 1 procs for 361 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8615634777 -10.8615639942 -10.8615639942 Force two-norm initial, final = 0.00722942 3.1054e-07 Force max component initial, final = 0.00500011 6.82804e-08 Final line search alpha, max atom move = 0.5 3.41402e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9005 | 1.9005 | 1.9005 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 4.75 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.03 Other | | 0.251 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6114 -10.861358 -10.861358 0.27605791 -1.8889979 1.9078052 0.80936638 -10.861358 0 6200 -10.861358 -10.861358 0.052501463 0.015777423 0.1161647 0.025562269 -10.861358 0 6300 -10.861358 -10.861358 -0.026602526 -0.032948514 -0.036291372 -0.010567691 -10.861358 0 6400 -10.861358 -10.861358 -0.0043760376 0.0076017218 -0.009296446 -0.011433389 -10.861358 0 6500 -10.861358 -10.861358 -0.00024749475 0.0033603507 -0.0014560293 -0.0026468057 -10.861358 0 6600 -10.861358 -10.861358 -0.0029933718 -0.0032894021 -0.0027930191 -0.0028976942 -10.861358 0 6700 -10.861358 -10.861358 0.00015606564 -0.0017190253 -0.001085721 0.0032729432 -10.861358 0 6800 -10.861358 -10.861358 0.0011810859 0.0016131189 0.00076009742 0.0011700415 -10.861358 0 6824 -10.861358 -10.861358 5.0870267e-06 1.8683831e-05 -1.4825728e-06 -1.9401779e-06 -10.861358 0 Loop time of 4.50494 on 1 procs for 710 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.861357522 -10.8613581994 -10.8613581994 Force two-norm initial, final = 0.00737786 6.47217e-07 Force max component initial, final = 0.00500564 1.53447e-07 Final line search alpha, max atom move = 0.5 7.67234e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5588 | 3.5588 | 3.5588 | 0.0 | 79.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33725 | 0.33725 | 0.33725 | 0.0 | 7.49 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.39 Other | | 0.5909 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6824 -10.8611 -10.8611 0.34578749 -1.8814367 1.9060949 1.0127042 -10.8611 0 6900 -10.861101 -10.861101 -0.074241078 -0.11659559 -0.096557268 -0.0095703738 -10.861101 0 7000 -10.861101 -10.861101 0.0020087581 0.0123925 -0.0082425837 0.0018763575 -10.861101 0 7100 -10.861101 -10.861101 0.0080887106 0.011484513 0.0097421984 0.0030394202 -10.861101 0 7200 -10.861101 -10.861101 0.0022529721 0.0034351339 0.00098567159 0.0023381109 -10.861101 0 7300 -10.861101 -10.861101 -0.0033040558 -0.00076146887 -0.0062260131 -0.0029246854 -10.861101 0 7400 -10.861101 -10.861101 0.0001445055 -0.0006027996 0.0012854466 -0.00024913048 -10.861101 0 7500 -10.861101 -10.861101 4.2732541e-05 -2.4247644e-07 -1.0502739e-05 0.00013894284 -10.861101 0 7514 -10.861101 -10.861101 -0.00029893807 -0.00042108856 -0.00033777319 -0.00013795247 -10.861101 0 Loop time of 4.36005 on 1 procs for 690 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 = -10.8610999071 -10.8611007822 -10.8611007822 Force two-norm initial, final = 0.00754177 1.46511e-06 Force max component initial, final = 0.0050012 1.10492e-06 Final line search alpha, max atom move = 1 1.10492e-06 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8605 | 3.8605 | 3.8605 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14047 | 0.14047 | 0.14047 | 0.0 | 3.22 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.03 Other | | 0.3576 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7514 -10.860794 -10.860794 0.4110786 -1.8700975 1.9002625 1.2030708 -10.860794 0 7600 -10.860795 -10.860795 0.019198089 0.12382091 -0.03091564 -0.035311007 -10.860795 0 7700 -10.860795 -10.860795 0.0020667034 0.031895347 0.0042231552 -0.029918392 -10.860795 0 7800 -10.860795 -10.860795 -0.0014297457 0.001741459 0.0044531823 -0.010483878 -10.860795 0 7900 -10.860795 -10.860795 -0.0040842491 -0.0085917463 -0.0020333147 -0.0016276863 -10.860795 0 8000 -10.860795 -10.860795 -0.0029398272 -0.0021033241 -0.0053725834 -0.0013435741 -10.860795 0 8100 -10.860795 -10.860795 -0.00030691784 -0.00049739803 -0.00034870319 -7.4652301e-05 -10.860795 0 8147 -10.860795 -10.860795 0.00028312809 0.00041317316 -6.4912837e-06 0.00044270238 -10.860795 0 Loop time of 3.9812 on 1 procs for 633 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 = -10.8607941032 -10.8607952027 -10.8607952027 Force two-norm initial, final = 0.00771314 1.60067e-06 Force max component initial, final = 0.00498595 1.16157e-06 Final line search alpha, max atom move = 1 1.16157e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1204 | 3.1204 | 3.1204 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24876 | 0.24876 | 0.24876 | 0.0 | 6.25 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.038312 | 0.038312 | 0.038312 | 0.0 | 0.96 Other | | 0.5736 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8147 -10.860444 -10.860444 0.47084625 -1.8587176 1.8911103 1.3801461 -10.860444 0 8200 -10.860445 -10.860445 0.00017125629 0.0089483652 -0.033966334 0.025531738 -10.860445 0 8300 -10.860445 -10.860445 0.0011715824 -0.0025984113 0.012217665 -0.0061045061 -10.860445 0 8400 -10.860445 -10.860445 0.0029415947 0.010536176 0.0069555374 -0.008666929 -10.860445 0 8500 -10.860445 -10.860445 0.00026100518 -0.0071294741 0.0057823945 0.0021300952 -10.860445 0 8600 -10.860445 -10.860445 0.00012412232 0.00015931119 0.00013432521 7.8730563e-05 -10.860445 0 8605 -10.860445 -10.860445 -9.5364657e-06 -1.5342106e-05 4.5560447e-06 -1.7823336e-05 -10.860445 0 Loop time of 2.8733 on 1 procs for 458 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8604436704 -10.8604450124 -10.8604450124 Force two-norm initial, final = 0.00789169 1.23701e-07 Force max component initial, final = 0.004962 4.67655e-08 Final line search alpha, max atom move = 0.5 2.33828e-08 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5291 | 2.5291 | 2.5291 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095405 | 0.095405 | 0.095405 | 0.0 | 3.32 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.72 Modify | 0.021243 | 0.021243 | 0.021243 | 0.0 | 0.74 Other | | 0.207 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8605 -10.860052 -10.860052 0.51853839 -1.8614033 1.877029 1.5399896 -10.860052 0 8700 -10.860054 -10.860054 -0.015193946 -0.0041223467 -0.021633703 -0.019825788 -10.860054 0 8800 -10.860054 -10.860054 -0.00118362 -0.013635463 0.0035965661 0.0064880364 -10.860054 0 8900 -10.860054 -10.860054 -0.00051761872 0.00035683216 -0.00012710742 -0.0017825809 -10.860054 0 8987 -10.860054 -10.860054 0.00010055732 -0.00019970772 0.00028518775 0.00021619194 -10.860054 0 Loop time of 2.40375 on 1 procs for 382 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 = -10.8600523231 -10.8600539131 -10.8600539131 Force two-norm initial, final = 0.00808501 1.18649e-06 Force max component initial, final = 0.00492513 7.48286e-07 Final line search alpha, max atom move = 1 7.48286e-07 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9858 | 1.9858 | 1.9858 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 5.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.90 Other | | 0.267 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8987 -10.859624 -10.859624 0.56184392 -1.8598416 1.8597882 1.6855852 -10.859624 0 9000 -10.859625 -10.859625 -0.50398571 -0.34313484 -0.20779601 -0.96102628 -10.859625 0 9100 -10.859626 -10.859626 0.002109577 0.0064336621 -0.0023821936 0.0022772624 -10.859626 0 9200 -10.859626 -10.859626 -0.0045696926 -0.0082743522 0.00039605812 -0.0058307838 -10.859626 0 9300 -10.859626 -10.859626 0.00040172611 0.00072151841 -7.1520009e-05 0.00055517992 -10.859626 0 Loop time of 1.97483 on 1 procs for 313 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 = -10.8596238408 -10.8596256814 -10.8596256814 Force two-norm initial, final = 0.0082638 2.52438e-06 Force max component initial, final = 0.00488011 1.89335e-06 Final line search alpha, max atom move = 1 1.89335e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6339 | 1.6339 | 1.6339 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061284 | 0.061284 | 0.061284 | 0.0 | 3.10 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.03 Other | | 0.2789 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9300 -10.859162 -10.859162 0.59571935 -1.8585968 1.8378661 1.8078887 -10.859162 0 9400 -10.859164 -10.859164 0.016272738 -0.0030946541 0.066711242 -0.014798374 -10.859164 0 9500 -10.859164 -10.859164 -0.011323603 -0.010885478 -0.016359272 -0.0067260595 -10.859164 0 9600 -10.859164 -10.859164 0.0064165822 0.0085520712 0.0023178317 0.0083798437 -10.859164 0 9700 -10.859164 -10.859164 0.0070999049 0.0067830065 0.0010537119 0.013462996 -10.859164 0 9800 -10.859164 -10.859164 0.00011393698 7.3546075e-05 -2.3077581e-06 0.00027057262 -10.859164 0 9900 -10.859164 -10.859164 0.00012235622 0.00010443108 -2.9148543e-05 0.00029178613 -10.859164 0 9901 -10.859164 -10.859164 0.00027811348 0.00066443561 0.00038857435 -0.00021866953 -10.859164 0 Loop time of 3.78137 on 1 procs for 601 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 = -10.859162027 -10.859164101 -10.859164101 Force two-norm initial, final = 0.00841478 2.10855e-06 Force max component initial, final = 0.00487694 1.74359e-06 Final line search alpha, max atom move = 1 1.74359e-06 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3097 | 3.3097 | 3.3097 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 5.47 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.03 Other | | 0.2634 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9901 -10.858671 -10.858671 0.61842978 -1.869521 1.8127348 1.9120755 -10.858671 0 10000 -10.858673 -10.858673 0.00051325813 0.01060213 -0.0034993929 -0.0055629624 -10.858673 0 10100 -10.858673 -10.858673 0.0017133772 0.012056725 -0.0044651899 -0.0024514036 -10.858673 0 10200 -10.858673 -10.858673 -0.00056359853 -0.00026940517 -0.00084187724 -0.00057951319 -10.858673 0 10300 -10.858673 -10.858673 0.0002295478 0.00027694776 0.00010126915 0.00031042649 -10.858673 0 10363 -10.858673 -10.858673 -0.00013226682 0.00013541108 4.2914669e-05 -0.00057512622 -10.858673 0 Loop time of 2.84486 on 1 procs for 462 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8586707088 -10.8586729994 -10.8586729994 Force two-norm initial, final = 0.00856048 1.55955e-06 Force max component initial, final = 0.00501736 1.50914e-06 Final line search alpha, max atom move = 1 1.50914e-06 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3386 | 2.3386 | 2.3386 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037568 | 0.037568 | 0.037568 | 0.0 | 1.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.4677 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10363 -10.858154 -10.858154 0.63669078 -1.8784206 1.7839915 2.0045014 -10.858154 0 10400 -10.858156 -10.858156 0.17401599 0.31419924 0.12441452 0.083434225 -10.858156 0 10500 -10.858156 -10.858156 0.054425712 0.047852587 0.052386896 0.063037654 -10.858156 0 10600 -10.858156 -10.858156 0.0031483631 -0.00047696165 0.0020193001 0.0079027507 -10.858156 0 10700 -10.858156 -10.858156 -0.00014890794 -0.00089452881 -0.0012767543 0.0017245593 -10.858156 0 10733 -10.858156 -10.858156 -1.5666942e-07 2.6349727e-06 -3.6949205e-08 -3.0680317e-06 -10.858156 0 Loop time of 2.37847 on 1 procs for 370 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8581537303 -10.8581562241 -10.8581562241 Force two-norm initial, final = 0.00868547 3.13287e-07 Force max component initial, final = 0.00526 8.41056e-08 Final line search alpha, max atom move = 0.5 4.20528e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9123 | 1.9123 | 1.9123 | 0.0 | 80.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 1.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.4349 | | | 18.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10733 -10.857615 -10.857615 0.65434561 -1.8774159 1.753364 2.0870887 -10.857615 0 10800 -10.857617 -10.857617 -0.019146245 0.00017524602 -0.03241569 -0.02519829 -10.857617 0 10900 -10.857618 -10.857618 -0.015701308 -0.02598538 -0.0098982056 -0.011220339 -10.857618 0 11000 -10.857618 -10.857618 8.5102497e-05 -0.00072034948 0.00078842815 0.00018722882 -10.857618 0 11100 -10.857618 -10.857618 3.7658319e-05 0.00034252345 -0.0002825767 5.3028211e-05 -10.857618 0 11106 -10.857618 -10.857618 8.1297543e-06 -2.9830229e-05 5.034914e-05 3.8703521e-06 -10.857618 0 Loop time of 2.30599 on 1 procs for 373 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8576148361 -10.8576175132 -10.8576175132 Force two-norm initial, final = 0.00878211 2.16596e-07 Force max component initial, final = 0.00547683 1.32122e-07 Final line search alpha, max atom move = 0.5 6.6061e-08 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9916 | 1.9916 | 1.9916 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 4.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.03 Other | | 0.2021 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11106 -10.857058 -10.857058 0.67058852 -1.8675256 1.720793 2.1584982 -10.857058 0 11200 -10.85706 -10.85706 -0.026137929 -0.11940869 0.027813051 0.013181857 -10.85706 0 11300 -10.85706 -10.85706 -0.0087164913 -0.016621466 -0.0049828619 -0.004545146 -10.85706 0 11400 -10.85706 -10.85706 -0.0034492089 -0.005108579 -0.00038561924 -0.0048534286 -10.85706 0 11500 -10.85706 -10.85706 8.6203737e-05 9.2821274e-05 0.00011970674 4.6083197e-05 -10.85706 0 11600 -10.85706 -10.85706 9.5832064e-06 1.0123476e-05 1.5471927e-05 3.1542163e-06 -10.85706 0 11642 -10.85706 -10.85706 5.8297687e-06 5.2899318e-06 6.3219133e-06 5.8774611e-06 -10.85706 0 Loop time of 3.41552 on 1 procs for 536 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 = -10.8570576278 -10.8570604696 -10.8570604696 Force two-norm initial, final = 0.00884865 2.65912e-08 Force max component initial, final = 0.00566434 1.65898e-08 Final line search alpha, max atom move = 1 1.65898e-08 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9162 | 2.9162 | 2.9162 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080156 | 0.080156 | 0.080156 | 0.0 | 2.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.03 Other | | 0.4179 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11642 -10.856486 -10.856486 0.68541575 -1.849451 1.6862197 2.2194786 -10.856486 0 11700 -10.856488 -10.856488 0.026482628 -0.12236862 0.041859336 0.15995717 -10.856488 0 11800 -10.856489 -10.856489 -0.0030204534 0.0058497819 -0.026553464 0.011642322 -10.856489 0 11900 -10.856489 -10.856489 -0.00086687164 -0.0038339177 0.00032933019 0.00090397258 -10.856489 0 12000 -10.856489 -10.856489 -0.000448001 -0.0039197841 0.0010518904 0.0015238907 -10.856489 0 12100 -10.856489 -10.856489 3.3735208e-05 3.8262457e-05 3.6221982e-05 2.6721184e-05 -10.856489 0 12134 -10.856489 -10.856489 -2.7056432e-06 -4.9699493e-06 -8.6623394e-06 5.515359e-06 -10.856489 0 Loop time of 3.09007 on 1 procs for 492 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 = -10.8564855683 -10.8564885518 -10.8564885518 Force two-norm initial, final = 0.00888636 4.01819e-08 Force max component initial, final = 0.0058245 2.27321e-08 Final line search alpha, max atom move = 1 2.27321e-08 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7943 | 2.7943 | 2.7943 | 0.0 | 90.43 Neigh | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.70 Comm | 0.11696 | 0.11696 | 0.11696 | 0.0 | 3.78 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.03 Other | | 0.1561 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12134 -10.855902 -10.855902 0.69869887 -1.8240079 1.6499013 2.2702032 -10.855902 0 12200 -10.855905 -10.855905 0.025844792 0.01473718 0.015951466 0.046845729 -10.855905 0 12300 -10.855905 -10.855905 0.0023468845 0.00059810885 0.0031446021 0.0032979424 -10.855905 0 12400 -10.855905 -10.855905 0.0018645577 0.0015777315 0.0018288437 0.0021870978 -10.855905 0 12500 -10.855905 -10.855905 -0.00038347243 -0.00039011715 -0.0007666734 6.3732426e-06 -10.855905 0 12600 -10.855905 -10.855905 -1.0336613e-05 -0.00014835061 7.1806538e-05 4.5534231e-05 -10.855905 0 12696 -10.855905 -10.855905 1.9424179e-07 5.8996478e-07 3.0407122e-07 -3.1131065e-07 -10.855905 0 Loop time of 3.58225 on 1 procs for 562 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 = -10.855901966 -10.8559050669 -10.8559050669 Force two-norm initial, final = 0.00889638 1.93172e-09 Force max component initial, final = 0.00595775 1.54836e-09 Final line search alpha, max atom move = 1 1.54836e-09 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9809 | 2.9809 | 2.9809 | 0.0 | 83.21 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.62 Comm | 0.13998 | 0.13998 | 0.13998 | 0.0 | 3.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.03 Other | | 0.4377 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12696 -10.85531 -10.85531 0.70606499 -1.7967826 1.611296 2.3036816 -10.85531 0 12700 -10.855311 -10.855311 -3.1811157 -4.1483187 -3.1908883 -2.2041402 -10.855311 0 12800 -10.855313 -10.855313 0.0078602976 0.008574231 -0.013084531 0.028091193 -10.855313 0 12900 -10.855313 -10.855313 -0.0035810246 -0.0061261479 -0.005291662 0.000674736 -10.855313 0 13000 -10.855313 -10.855313 -0.00096634263 -0.0012254695 -0.0043816991 0.0027081407 -10.855313 0 13100 -10.855313 -10.855313 -8.6556737e-05 0.00050559706 -0.00034989345 -0.00041537383 -10.855313 0 13200 -10.855313 -10.855313 -3.2519331e-05 -1.4979936e-05 -3.1450583e-05 -5.1127476e-05 -10.855313 0 13246 -10.855313 -10.855313 -2.3492921e-06 -3.0494574e-06 -3.8601834e-06 -1.3823538e-07 -10.855313 0 Loop time of 3.53108 on 1 procs for 550 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 = -10.8553099897 -10.8553131756 -10.8553131756 Force two-norm initial, final = 0.00887254 1.34835e-08 Force max component initial, final = 0.00604575 1.01306e-08 Final line search alpha, max atom move = 1 1.01306e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.035 | 3.035 | 3.035 | 0.0 | 85.95 Neigh | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.61 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 2.93 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.03 Other | | 0.3699 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13246 -10.854713 -10.854713 0.70808472 -1.7675821 1.5706142 2.321222 -10.854713 0 13300 -10.854716 -10.854716 -0.15193529 -0.032260059 -0.32386975 -0.09967605 -10.854716 0 13400 -10.854716 -10.854716 -0.00033156093 0.0012429078 -5.6726088e-05 -0.0021808645 -10.854716 0 13500 -10.854716 -10.854716 -0.00064260332 0.0052203336 -0.0022488215 -0.0048993221 -10.854716 0 13569 -10.854716 -10.854716 1.8587226e-05 -5.325998e-05 3.8706909e-05 7.0314749e-05 -10.854716 0 Loop time of 2.0003 on 1 procs for 323 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 = -10.8547126905 -10.8547159279 -10.8547159279 Force two-norm initial, final = 0.00881588 4.27071e-07 Force max component initial, final = 0.00609193 1.84535e-07 Final line search alpha, max atom move = 1 1.84535e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 84.92 Neigh | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.05 Comm | 0.072853 | 0.072853 | 0.072853 | 0.0 | 3.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.03 Other | | 0.2269 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13569 -10.854113 -10.854113 0.70918557 -1.7318579 1.5287611 2.3306535 -10.854113 0 13600 -10.854116 -10.854116 -0.030790957 0.023891038 0.17218271 -0.28844662 -10.854116 0 13700 -10.854116 -10.854116 0.017626518 0.01271085 0.01560639 0.024562313 -10.854116 0 13800 -10.854116 -10.854116 -0.0060845738 -0.010948465 -0.011285784 0.0039805282 -10.854116 0 13900 -10.854116 -10.854116 -0.00034980013 0.00032177032 0.00010839516 -0.0014795659 -10.854116 0 14000 -10.854116 -10.854116 -6.3053244e-06 2.3109659e-07 -4.639532e-06 -1.4507538e-05 -10.854116 0 14100 -10.854116 -10.854116 -1.4685296e-07 -1.2405094e-07 -1.3206934e-07 -1.844386e-07 -10.854116 0 14106 -10.854116 -10.854116 -2.459175e-08 -1.364865e-07 -2.2584615e-08 8.5295862e-08 -10.854116 0 Loop time of 3.4608 on 1 procs for 537 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8541129555 -10.8541162203 -10.8541162203 Force two-norm initial, final = 0.00873488 4.27224e-10 Force max component initial, final = 0.00611683 3.58233e-10 Final line search alpha, max atom move = 1 3.58233e-10 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8864 | 2.8864 | 2.8864 | 0.0 | 83.40 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.03 Comm | 0.17549 | 0.17549 | 0.17549 | 0.0 | 5.07 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.03 Other | | 0.3964 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14106 -10.853514 -10.853514 0.70924723 -1.6900579 1.4857271 2.3320725 -10.853514 0 14200 -10.853517 -10.853517 0.0087149451 0.010899793 0.018344253 -0.0030992103 -10.853517 0 14300 -10.853517 -10.853517 -0.0014647886 -0.0027271276 -0.012068622 0.010401383 -10.853517 0 14400 -10.853517 -10.853517 0.0002616777 0.00080573389 0.00094061482 -0.0009613156 -10.853517 0 14500 -10.853517 -10.853517 6.2869166e-06 -0.0018705912 -0.0011219462 0.0030113982 -10.853517 0 14600 -10.853517 -10.853517 -0.00010811504 -0.00017349012 -0.00016353684 1.268183e-05 -10.853517 0 14700 -10.853517 -10.853517 -0.00017143783 -0.00013707925 -0.00015041456 -0.00022681969 -10.853517 0 14731 -10.853517 -10.853517 -4.6983462e-05 -1.6190884e-05 -2.6426457e-05 -9.8333044e-05 -10.853517 0 Loop time of 3.98962 on 1 procs for 625 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8535135098 -10.8535167789 -10.8535167789 Force two-norm initial, final = 0.00863011 2.76624e-07 Force max component initial, final = 0.00612071 2.58079e-07 Final line search alpha, max atom move = 1 2.58079e-07 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3695 | 3.3695 | 3.3695 | 0.0 | 84.46 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.03 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 2.56 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.03 Other | | 0.5155 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14731 -10.852917 -10.852917 0.7082093 -1.6429545 1.4417142 2.3258682 -10.852917 0 14800 -10.85292 -10.85292 -0.024857957 -0.032052774 -0.012887342 -0.029633755 -10.85292 0 14900 -10.85292 -10.85292 -0.0003204206 0.0010551037 -0.0011775242 -0.00083884131 -10.85292 0 15000 -10.85292 -10.85292 6.4800267e-05 8.2211062e-05 4.8541031e-05 6.3648709e-05 -10.85292 0 15080 -10.85292 -10.85292 -6.560656e-05 -0.00015021118 4.0451773e-06 -5.0653679e-05 -10.85292 0 Loop time of 2.16945 on 1 procs for 349 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8529169101 -10.8529201609 -10.8529201609 Force two-norm initial, final = 0.00850347 4.17022e-07 Force max component initial, final = 0.00610458 3.94275e-07 Final line search alpha, max atom move = 1 3.94275e-07 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9158 | 1.9158 | 1.9158 | 0.0 | 88.31 Neigh | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.99 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 2.46 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.178 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15080 -10.852326 -10.852326 0.70609443 -1.5911689 1.3968928 2.3125594 -10.852326 0 15100 -10.852329 -10.852329 -0.0052517623 0.012291442 0.030036422 -0.058083151 -10.852329 0 15200 -10.852329 -10.852329 0.011796576 0.023479326 0.024059563 -0.012149161 -10.852329 0 15300 -10.852329 -10.852329 0.016021937 0.0080212656 0.015785105 0.02425944 -10.852329 0 15400 -10.852329 -10.852329 0.0010488641 0.0019048466 0.00017151706 0.0010702287 -10.852329 0 15465 -10.852329 -10.852329 5.2791484e-06 -4.5527246e-07 3.3641943e-06 1.2928523e-05 -10.852329 0 Loop time of 2.50356 on 1 procs for 385 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8523255463 -10.8523287577 -10.8523287577 Force two-norm initial, final = 0.00835683 3.53547e-07 Force max component initial, final = 0.0060698 7.05098e-08 Final line search alpha, max atom move = 0.5 3.52549e-08 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1916 | 2.1916 | 2.1916 | 0.0 | 87.54 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.05 Comm | 0.075943 | 0.075943 | 0.075943 | 0.0 | 3.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.2338 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15465 -10.851742 -10.851742 0.70303918 -1.5348307 1.3513713 2.2925769 -10.851742 0 15500 -10.851745 -10.851745 0.0010910937 0.012757115 0.0301512 -0.039635033 -10.851745 0 15600 -10.851745 -10.851745 0.026309999 0.028204658 0.035228237 0.015497104 -10.851745 0 15700 -10.851745 -10.851745 0.00021070174 0.00160572 0.00023866089 -0.0012122756 -10.851745 0 15800 -10.851745 -10.851745 0.00056792184 0.00047727137 0.0035758401 -0.002349346 -10.851745 0 15878 -10.851745 -10.851745 -1.3932816e-05 -2.732071e-05 -2.2285447e-05 7.8077095e-06 -10.851745 0 Loop time of 2.59343 on 1 procs for 413 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8517416471 -10.851744798 -10.851744798 Force two-norm initial, final = 0.00819127 1.21052e-07 Force max component initial, final = 0.0060175 7.17149e-08 Final line search alpha, max atom move = 0.5 3.58574e-08 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1617 | 2.1617 | 2.1617 | 0.0 | 83.35 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.67 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 5.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2828 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15878 -10.851167 -10.851167 0.6988175 -1.4749448 1.3052588 2.2661385 -10.851167 0 15900 -10.85117 -10.85117 0.0029217627 -0.093356147 0.053190153 0.048931282 -10.85117 0 16000 -10.85117 -10.85117 -0.0082022078 -0.010668214 -0.0049664244 -0.0089719853 -10.85117 0 16100 -10.85117 -10.85117 -0.00098814852 0.0099731976 -0.0059341424 -0.0070035008 -10.85117 0 16200 -10.85117 -10.85117 0.00064085389 0.00076706386 0.00041472738 0.00074077042 -10.85117 0 16296 -10.85117 -10.85117 9.4515278e-05 8.4640936e-05 0.00010688475 9.2020149e-05 -10.85117 0 Loop time of 2.72983 on 1 procs for 418 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8511672771 -10.8511703524 -10.8511703524 Force two-norm initial, final = 0.00800855 4.75974e-07 Force max component initial, final = 0.00594826 2.80557e-07 Final line search alpha, max atom move = 0.5 1.40279e-07 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3447 | 2.3447 | 2.3447 | 0.0 | 85.89 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.04 Comm | 0.072437 | 0.072437 | 0.072437 | 0.0 | 2.65 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.03 Other | | 0.3105 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16296 -10.850604 -10.850604 0.69346714 -1.411714 1.25871 2.2334054 -10.850604 0 16300 -10.850605 -10.850605 -3.1576313 -3.7051768 -3.6233483 -2.144369 -10.850605 0 16400 -10.850607 -10.850607 0.0023709486 -0.024169239 -0.0051246269 0.036406712 -10.850607 0 16500 -10.850607 -10.850607 0.0022763744 0.0036198561 0.0022854891 0.00092377796 -10.850607 0 16600 -10.850607 -10.850607 -5.9828609e-05 -5.6111679e-05 -7.7298888e-05 -4.6075261e-05 -10.850607 0 16700 -10.850607 -10.850607 -7.9991384e-06 -1.3448378e-05 -3.6320265e-06 -6.9170107e-06 -10.850607 0 16800 -10.850607 -10.850607 -1.3633629e-05 -1.2307339e-05 6.5711982e-06 -3.5164746e-05 -10.850607 0 16806 -10.850607 -10.850607 -9.4110383e-06 -1.1918782e-05 3.4550981e-06 -1.9769431e-05 -10.850607 0 Loop time of 3.17802 on 1 procs for 510 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 = -10.8506043551 -10.8506073375 -10.8506073375 Force two-norm initial, final = 0.00780939 6.39164e-08 Force max component initial, final = 0.00586248 5.18923e-08 Final line search alpha, max atom move = 1 5.18923e-08 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6942 | 2.6942 | 2.6942 | 0.0 | 84.77 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.04 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 4.17 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.03 Other | | 0.3492 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16806 -10.850055 -10.850055 0.68656545 -1.3459807 1.2113858 2.1942912 -10.850055 0 16900 -10.850058 -10.850058 0.018022409 0.023864009 0.013035875 0.017167343 -10.850058 0 17000 -10.850058 -10.850058 -0.00016981748 -0.00026207005 -0.00038413215 0.00013674974 -10.850058 0 17045 -10.850058 -10.850058 6.0691651e-05 4.7641606e-05 6.5972852e-05 6.8460494e-05 -10.850058 0 Loop time of 1.60247 on 1 procs for 239 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.850054648 -10.8500575218 -10.8500575218 Force two-norm initial, final = 0.00759424 2.90269e-07 Force max component initial, final = 0.00575996 1.79705e-07 Final line search alpha, max atom move = 1 1.79705e-07 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 87.22 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 1.41 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 7.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Other | | 0.06895 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17045 -10.84952 -10.84952 0.67845878 -1.2778544 1.1637603 2.1494704 -10.84952 0 17100 -10.849522 -10.849522 0.063212302 0.093462866 0.025065237 0.071108802 -10.849522 0 17200 -10.849523 -10.849523 0.00022421606 -0.010295067 -0.0043882075 0.015355923 -10.849523 0 17300 -10.849523 -10.849523 -0.0031603938 -0.0067302338 0.0022247267 -0.0049756744 -10.849523 0 17400 -10.849523 -10.849523 0.00075860455 0.00077876291 0.00074769979 0.00074935095 -10.849523 0 17406 -10.849523 -10.849523 -1.1892724e-05 -1.3539179e-05 -1.3494624e-05 -8.6443702e-06 -10.849523 0 Loop time of 2.23788 on 1 procs for 361 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8495197791 -10.8495225315 -10.8495225315 Force two-norm initial, final = 0.00736506 3.59378e-07 Force max component initial, final = 0.00564244 9.36144e-08 Final line search alpha, max atom move = 0.5 4.68072e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094276 | 0.094276 | 0.094276 | 0.0 | 4.21 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.2182 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17406 -10.849001 -10.849001 0.66879091 -1.2080665 1.1155928 2.0988464 -10.849001 0 17500 -10.849004 -10.849004 -0.031677993 -0.040254129 -0.09354683 0.03876698 -10.849004 0 17600 -10.849004 -10.849004 0.012120628 0.01782192 0.013867693 0.0046722704 -10.849004 0 17700 -10.849004 -10.849004 -0.00099300899 -0.0013893946 -0.00092750259 -0.00066212975 -10.849004 0 17800 -10.849004 -10.849004 -5.2896355e-06 -0.00011940594 7.4200137e-05 2.9336896e-05 -10.849004 0 17900 -10.849004 -10.849004 1.1802666e-05 5.3645216e-05 6.4029312e-05 -8.2266531e-05 -10.849004 0 18000 -10.849004 -10.849004 5.3234498e-07 2.2160124e-06 -1.3750385e-06 7.5606099e-07 -10.849004 0 18088 -10.849004 -10.849004 1.9887854e-08 -7.9959398e-07 6.5133154e-07 2.07926e-07 -10.849004 0 Loop time of 4.34602 on 1 procs for 682 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 = -10.8490012352 -10.8490038555 -10.8490038555 Force two-norm initial, final = 0.00712224 2.95675e-09 Force max component initial, final = 0.00550969 2.09912e-09 Final line search alpha, max atom move = 1 2.09912e-09 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8506 | 3.8506 | 3.8506 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041416 | 0.041416 | 0.041416 | 0.0 | 0.95 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.019106 | 0.019106 | 0.019106 | 0.0 | 0.44 Other | | 0.4347 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18088 -10.8485 -10.8485 0.65774752 -1.1368556 1.067175 2.0429232 -10.8485 0 18100 -10.848502 -10.848502 0.12050844 0.27743547 -0.19081901 0.27490886 -10.848502 0 18200 -10.848503 -10.848503 -0.0026958352 0.0071479376 -0.02920351 0.013968067 -10.848503 0 18300 -10.848503 -10.848503 0.0010873749 0.00089372444 0.0030561454 -0.00068774529 -10.848503 0 18400 -10.848503 -10.848503 -6.5484403e-05 0.00020203273 -0.00021986276 -0.00017862318 -10.848503 0 18443 -10.848503 -10.848503 -7.7726054e-08 -3.1713373e-06 1.5153468e-06 1.4228123e-06 -10.848503 0 Loop time of 2.21317 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8485003749 -10.8485028528 -10.8485028528 Force two-norm initial, final = 0.00686733 2.23474e-07 Force max component initial, final = 0.00536302 7.94056e-08 Final line search alpha, max atom move = 0.5 3.97028e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9275 | 1.9275 | 1.9275 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049585 | 0.049585 | 0.049585 | 0.0 | 2.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.02114 | 0.02114 | 0.02114 | 0.0 | 0.96 Other | | 0.2148 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18443 -10.848018 -10.848018 0.64519242 -1.0647362 1.0184564 1.981857 -10.848018 0 18500 -10.848021 -10.848021 -0.20975809 -0.15588901 -0.18047889 -0.29290638 -10.848021 0 18600 -10.848021 -10.848021 0.013425217 0.011661926 0.016077106 0.012536618 -10.848021 0 18700 -10.848021 -10.848021 -0.0013591942 -0.0012355091 -0.00067520207 -0.0021668714 -10.848021 0 18800 -10.848021 -10.848021 2.924747e-07 -5.1163084e-06 -1.0242069e-05 1.6235801e-05 -10.848021 0 18810 -10.848021 -10.848021 -0.00020028403 -8.5012169e-05 -0.00030754556 -0.00020829438 -10.848021 0 Loop time of 2.38039 on 1 procs for 367 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 = -10.8480184291 -10.8480207573 -10.8480207573 Force two-norm initial, final = 0.00660119 1.03075e-06 Force max component initial, final = 0.00520283 8.07388e-07 Final line search alpha, max atom move = 1 8.07388e-07 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1076 | 2.1076 | 2.1076 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074557 | 0.074557 | 0.074557 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.03 Other | | 0.1973 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18810 -10.847557 -10.847557 0.63089369 -0.99217642 0.96918387 1.9156736 -10.847557 0 18900 -10.847559 -10.847559 -0.024498256 0.00048671616 -0.046219586 -0.027761899 -10.847559 0 19000 -10.847559 -10.847559 -0.0035505675 -0.0037801054 -0.0019102804 -0.0049613168 -10.847559 0 19100 -10.847559 -10.847559 -0.00056941966 -0.00067889507 -0.00038832077 -0.00064104314 -10.847559 0 19200 -10.847559 -10.847559 0.0016175024 -0.0014080807 0.0024282577 0.0038323303 -10.847559 0 19217 -10.847559 -10.847559 5.1968652e-05 0.0001575284 2.0414859e-05 -2.2037308e-05 -10.847559 0 Loop time of 2.5681 on 1 procs for 407 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8475565137 -10.8475586853 -10.8475586853 Force two-norm initial, final = 0.00632405 6.56701e-07 Force max component initial, final = 0.00502921 4.13576e-07 Final line search alpha, max atom move = 0.5 2.06788e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1435 | 2.1435 | 2.1435 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096482 | 0.096482 | 0.096482 | 0.0 | 3.76 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.03 Other | | 0.3272 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19217 -10.847116 -10.847116 0.61546185 -0.91917451 0.92035145 1.8452086 -10.847116 0 19300 -10.847118 -10.847118 -0.014448916 -0.055504865 -0.030033928 0.042192046 -10.847118 0 19400 -10.847118 -10.847118 -0.0093685515 -0.0085321694 -0.012735328 -0.0068381569 -10.847118 0 19500 -10.847118 -10.847118 -8.7296041e-05 0.00019469821 -0.00017436531 -0.00028222102 -10.847118 0 19581 -10.847118 -10.847118 -5.7310412e-07 -3.3665902e-06 -2.5279636e-07 1.9000742e-06 -10.847118 0 Loop time of 2.35512 on 1 procs for 364 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 = -10.8471156281 -10.8471176411 -10.8471176411 Force two-norm initial, final = 0.00603869 9.16828e-08 Force max component initial, final = 0.00484433 2.04176e-08 Final line search alpha, max atom move = 1 2.04176e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.101 | 2.101 | 2.101 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 0.55 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.2404 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19581 -10.846697 -10.846697 0.59810891 -0.84682869 0.87101444 1.770141 -10.846697 0 19600 -10.846698 -10.846698 0.00070475049 -0.014659283 0.0035948803 0.013178654 -10.846698 0 19700 -10.846699 -10.846699 0.0099747793 0.0052299677 0.0044483681 0.020246002 -10.846699 0 19800 -10.846699 -10.846699 0.00058008206 -0.0058951473 0.0080942005 -0.00045880707 -10.846699 0 19900 -10.846699 -10.846699 -0.0043380462 -0.0037232335 -0.0021688123 -0.0071220926 -10.846699 0 20000 -10.846699 -10.846699 0.00051950568 0.00018534779 -0.00013124898 0.0015044182 -10.846699 0 20100 -10.846699 -10.846699 0.00014833781 -0.00020610163 2.4115081e-05 0.00062699997 -10.846699 0 20200 -10.846699 -10.846699 4.6065696e-05 -7.7823298e-05 -0.00013773998 0.00035376037 -10.846699 0 20300 -10.846699 -10.846699 -2.9658953e-06 -1.8229535e-06 -9.6636337e-06 2.5889014e-06 -10.846699 0 20400 -10.846699 -10.846699 1.126071e-05 1.5975038e-05 8.3170665e-06 9.4900268e-06 -10.846699 0 20412 -10.846699 -10.846699 2.2913832e-06 1.0206512e-05 -5.6027713e-06 2.2704086e-06 -10.846699 0 Loop time of 5.26483 on 1 procs for 831 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 = -10.846696673 -10.8466985233 -10.8466985233 Force two-norm initial, final = 0.00574454 3.14573e-08 Force max component initial, final = 0.00464735 2.67973e-08 Final line search alpha, max atom move = 1 2.67973e-08 Iterations, force evaluations = 831 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6794 | 4.6794 | 4.6794 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 2.08 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.03 Other | | 0.4741 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20412 -10.8463 -10.8463 0.57930058 -0.77491857 0.82168855 1.6911318 -10.8463 0 20500 -10.846302 -10.846302 -0.10659314 -0.14287077 -0.062102338 -0.1148063 -10.846302 0 20600 -10.846302 -10.846302 -0.004745369 -0.010122701 -0.010508115 0.0063947087 -10.846302 0 20700 -10.846302 -10.846302 0.00078034463 -0.00069800953 0.0031663181 -0.00012727473 -10.846302 0 20800 -10.846302 -10.846302 -0.0037997724 -0.0032242187 -0.005985962 -0.0021891364 -10.846302 0 20900 -10.846302 -10.846302 -7.9922087e-05 -0.00051629181 0.0002937174 -1.7191854e-05 -10.846302 0 20991 -10.846302 -10.846302 -8.2222219e-06 -3.5236799e-06 -8.8066383e-06 -1.2336348e-05 -10.846302 0 Loop time of 3.69617 on 1 procs for 579 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 = -10.8463004438 -10.8463021314 -10.8463021314 Force two-norm initial, final = 0.00544325 4.09982e-08 Force max component initial, final = 0.00444002 3.23886e-08 Final line search alpha, max atom move = 1 3.23886e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2696 | 3.2696 | 3.2696 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 3.36 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.03 Other | | 0.301 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20991 -10.845928 -10.845928 0.55893463 -0.70400287 0.77239677 1.60841 -10.845928 0 21000 -10.845929 -10.845929 -0.028831027 -0.026663943 0.0029163512 -0.062745488 -10.845929 0 21100 -10.845929 -10.845929 -0.017408766 -0.015447223 -0.020986751 -0.015792322 -10.845929 0 21200 -10.845929 -10.845929 0.0075453843 0.016068528 0.009379658 -0.0028120336 -10.845929 0 21300 -10.845929 -10.845929 -1.8000078e-05 -0.00022179806 -8.7503398e-05 0.00025530122 -10.845929 0 21346 -10.845929 -10.845929 -6.4089025e-07 -1.9312816e-06 3.2395916e-07 -3.1534834e-07 -10.845929 0 Loop time of 2.24235 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8459276458 -10.8459291716 -10.8459291716 Force two-norm initial, final = 0.00513584 1.77186e-07 Force max component initial, final = 0.00422293 3.72608e-08 Final line search alpha, max atom move = 0.5 1.86304e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9693 | 1.9693 | 1.9693 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 5.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.1567 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346 -10.845579 -10.845579 0.536828 -0.6344096 0.72304408 1.5218495 -10.845579 0 21400 -10.84558 -10.84558 0.0011834474 3.1488866e-07 0.0049784471 -0.0014284198 -10.84558 0 21500 -10.84558 -10.84558 0.0023022785 0.0076506968 0.0024815889 -0.0032254502 -10.84558 0 21600 -10.84558 -10.84558 -0.0020586808 -0.0094463745 -0.0026680172 0.0059383493 -10.84558 0 21700 -10.84558 -10.84558 1.3714657e-05 2.5853917e-05 -6.9526794e-06 2.2242734e-05 -10.84558 0 21728 -10.84558 -10.84558 -0.00046571657 -0.0005319938 -0.00016351398 -0.00070164193 -10.84558 0 Loop time of 2.40517 on 1 procs for 382 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8455788964 -10.8455802623 -10.8455802623 Force two-norm initial, final = 0.00482218 3.00492e-06 Force max component initial, final = 0.00399574 1.84221e-06 Final line search alpha, max atom move = 1 1.84221e-06 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9908 | 1.9908 | 1.9908 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 1.96 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Other | | 0.3662 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21728 -10.845255 -10.845255 0.51240782 -0.56703688 0.67344351 1.4308168 -10.845255 0 21800 -10.845256 -10.845256 -0.0069087302 0.018975839 0.0062473571 -0.045949387 -10.845256 0 21900 -10.845256 -10.845256 -0.021927783 -0.044226954 -0.027335359 0.0057789634 -10.845256 0 22000 -10.845256 -10.845256 -0.0063773587 -0.010081703 -0.003608179 -0.0054421942 -10.845256 0 22100 -10.845256 -10.845256 -6.8824699e-06 -0.00016475876 -0.00015997183 0.00030408319 -10.845256 0 22136 -10.845256 -10.845256 3.7642288e-05 4.5290927e-05 7.6004005e-06 6.0035536e-05 -10.845256 0 Loop time of 2.61089 on 1 procs for 408 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 = -10.8452547273 -10.8452559414 -10.8452559414 Force two-norm initial, final = 0.00450144 3.01461e-07 Force max component initial, final = 0.0037568 1.57631e-07 Final line search alpha, max atom move = 1 1.57631e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.274 | 2.274 | 2.274 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 5.25 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.03 Other | | 0.1987 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22136 -10.844956 -10.844956 0.48703464 -0.50055689 0.62408208 1.3375787 -10.844956 0 22200 -10.844957 -10.844957 0.0046787019 0.0080173909 -0.0028165947 0.0088353094 -10.844957 0 22300 -10.844957 -10.844957 0.00023880311 0.0013927846 -0.0033861196 0.0027097443 -10.844957 0 22400 -10.844957 -10.844957 -0.00049275462 -0.00051075751 -0.0005172172 -0.00045028916 -10.844957 0 22476 -10.844957 -10.844957 -0.00015012749 0.00011639349 2.205576e-05 -0.00058883172 -10.844957 0 Loop time of 2.14592 on 1 procs for 340 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 = -10.8449556129 -10.8449566707 -10.8449566707 Force two-norm initial, final = 0.00417763 1.6281e-06 Force max component initial, final = 0.00351206 1.54608e-06 Final line search alpha, max atom move = 1 1.54608e-06 Iterations, force evaluations = 340 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8715 | 1.8715 | 1.8715 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093676 | 0.093676 | 0.093676 | 0.0 | 4.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.18 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22476 -10.844682 -10.844682 0.45900807 -0.43692846 0.57450296 1.2394497 -10.844682 0 22500 -10.844683 -10.844683 -0.1051975 0.016663795 -0.21976143 -0.11249486 -10.844683 0 22600 -10.844683 -10.844683 0.0085583848 0.0023451901 0.0070143105 0.016315654 -10.844683 0 22700 -10.844683 -10.844683 0.00041838354 0.0023459816 0.0026560219 -0.0037468529 -10.844683 0 22800 -10.844683 -10.844683 -0.0015472077 -0.0020074498 -0.0021775876 -0.00045658567 -10.844683 0 22857 -10.844683 -10.844683 6.4144018e-05 -0.00035522298 0.00027832893 0.00026932611 -10.844683 0 Loop time of 2.45043 on 1 procs for 381 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8446819297 -10.8446828427 -10.8446828427 Force two-norm initial, final = 0.00384614 1.86787e-06 Force max component initial, final = 0.00325446 9.32743e-07 Final line search alpha, max atom move = 1 9.32743e-07 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050419 | 0.050419 | 0.050419 | 0.0 | 2.06 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.2313 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22857 -10.844434 -10.844434 0.4293481 -0.37649966 0.52509503 1.1394489 -10.844434 0 22900 -10.844435 -10.844435 -0.070411253 -0.13611488 -0.017984805 -0.057134074 -10.844435 0 23000 -10.844435 -10.844435 0.00094548402 0.0052567289 -0.0019357439 -0.00048453298 -10.844435 0 23100 -10.844435 -10.844435 0.00016033056 0.00050684563 -0.00014012609 0.00011427215 -10.844435 0 23200 -10.844435 -10.844435 -4.9943104e-05 -0.00018561107 5.0717706e-05 -1.4935946e-05 -10.844435 0 23212 -10.844435 -10.844435 -2.211628e-08 2.6624123e-06 2.7272876e-06 -5.4560487e-06 -10.844435 0 Loop time of 2.22154 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8444340088 -10.8444347854 -10.8444347854 Force two-norm initial, final = 0.00351401 3.90675e-08 Force max component initial, final = 0.00299194 1.43263e-08 Final line search alpha, max atom move = 0.5 7.16317e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9156 | 1.9156 | 1.9156 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094144 | 0.094144 | 0.094144 | 0.0 | 4.24 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.03 Other | | 0.211 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23212 -10.844212 -10.844212 0.39729838 -0.31820181 0.47507036 1.0350266 -10.844212 0 23300 -10.844213 -10.844213 0.012251829 0.013869662 0.0080747533 0.014811073 -10.844213 0 23400 -10.844213 -10.844213 -0.01045919 -0.013058785 -0.012536178 -0.0057826071 -10.844213 0 23500 -10.844213 -10.844213 0.00629144 0.0039320254 0.012259092 0.0026832028 -10.844213 0 23600 -10.844213 -10.844213 0.00047977199 0.0011198931 0.00088037623 -0.00056095333 -10.844213 0 23700 -10.844213 -10.844213 1.94358e-05 4.528676e-05 2.5064327e-05 -1.2043687e-05 -10.844213 0 23800 -10.844213 -10.844213 1.1750933e-06 1.8931239e-06 2.1553222e-06 -5.2316634e-07 -10.844213 0 23851 -10.844213 -10.844213 9.879509e-09 5.1777142e-09 3.6007876e-09 2.0860025e-08 -10.844213 0 Loop time of 4.07817 on 1 procs for 639 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8442121223 -10.8442127682 -10.8442127682 Force two-norm initial, final = 0.00317388 8.15727e-11 Force max component initial, final = 0.00271779 5.47745e-11 Final line search alpha, max atom move = 1 5.47745e-11 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3773 | 3.3773 | 3.3773 | 0.0 | 82.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 3.86 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.53 Other | | 0.5216 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23851 -10.844016 -10.844016 0.36313694 -0.26353317 0.42523335 0.92771065 -10.844016 0 23900 -10.844017 -10.844017 -0.0036711499 -0.017998962 -0.0089848095 0.015970321 -10.844017 0 24000 -10.844017 -10.844017 0.0022022108 -0.00054281919 -0.0025036893 0.0096531409 -10.844017 0 24100 -10.844017 -10.844017 2.224743e-05 2.1471328e-05 2.282079e-05 2.2450171e-05 -10.844017 0 24200 -10.844017 -10.844017 -1.9712039e-06 -8.0649173e-06 -6.4044835e-06 8.555789e-06 -10.844017 0 24212 -10.844017 -10.844017 -2.7325663e-06 -4.1568544e-06 -9.843701e-06 5.8028564e-06 -10.844017 0 Loop time of 2.33534 on 1 procs for 361 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8440164808 -10.8440170069 -10.8440170069 Force two-norm initial, final = 0.00283083 3.20038e-08 Force max component initial, final = 0.00243603 2.58484e-08 Final line search alpha, max atom move = 1 2.58484e-08 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1122 | 2.1122 | 2.1122 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091388 | 0.091388 | 0.091388 | 0.0 | 3.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.03 Other | | 0.1309 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24212 -10.843847 -10.843847 0.3267198 -0.2124303 0.37528801 0.8173017 -10.843847 0 24300 -10.843848 -10.843848 -0.00061869997 -0.00072232553 -0.001754791 0.0006210166 -10.843848 0 24400 -10.843848 -10.843848 -0.0032703281 0.0012020901 -0.0052318144 -0.0057812599 -10.843848 0 24500 -10.843848 -10.843848 -0.00073943484 -0.0033609442 -0.0033504377 0.0044930774 -10.843848 0 24600 -10.843848 -10.843848 0.00016193528 0.00031206515 0.00034953617 -0.0001757955 -10.843848 0 24700 -10.843848 -10.843848 6.9783524e-06 -6.5166896e-05 8.8993179e-05 -2.8912263e-06 -10.843848 0 24785 -10.843848 -10.843848 8.2002033e-07 9.5782916e-06 -9.408569e-06 2.2903384e-06 -10.843848 0 Loop time of 3.58975 on 1 procs for 573 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438472516 -10.8438476684 -10.8438476684 Force two-norm initial, final = 0.00248389 7.3643e-08 Force max component initial, final = 0.00214615 2.51519e-08 Final line search alpha, max atom move = 0.5 1.2576e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1078 | 3.1078 | 3.1078 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 2.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.03 Other | | 0.3782 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24785 -10.843705 -10.843705 0.28797845 -0.16516509 0.32523447 0.70386598 -10.843705 0 24800 -10.843705 -10.843705 0.029480878 -0.10093063 -0.077938876 0.26731214 -10.843705 0 24900 -10.843705 -10.843705 0.0021256653 0.0084253714 0.0093181 -0.011366475 -10.843705 0 25000 -10.843705 -10.843705 -3.3642131e-05 -0.00014230961 -0.00012845518 0.0001698384 -10.843705 0 25051 -10.843705 -10.843705 1.519995e-05 1.5873132e-05 4.9370452e-05 -1.9643734e-05 -10.843705 0 Loop time of 1.76089 on 1 procs for 266 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8437045572 -10.8437048765 -10.8437048765 Force two-norm initial, final = 0.00213318 1.46489e-07 Force max component initial, final = 0.0018483 1.29644e-07 Final line search alpha, max atom move = 1 1.29644e-07 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066828 | 0.066828 | 0.066828 | 0.0 | 3.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.1472 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25051 -10.843588 -10.843588 0.24683783 -0.12204906 0.27510034 0.58746221 -10.843588 0 25100 -10.843589 -10.843589 -0.034601867 -0.0029330239 -0.046797653 -0.054074924 -10.843589 0 25200 -10.843589 -10.843589 0.0004499445 -0.0050165787 0.0058686869 0.00049772528 -10.843589 0 25300 -10.843589 -10.843589 0.005651122 0.0091504012 0.00019227615 0.0076106885 -10.843589 0 25400 -10.843589 -10.843589 -0.0041876276 -0.0020830045 -0.0050135377 -0.0054663408 -10.843589 0 25448 -10.843589 -10.843589 -0.00042353972 -0.00021143859 -0.00049361072 -0.00056556987 -10.843589 0 Loop time of 2.49627 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 = -10.8435884813 -10.8435887156 -10.8435887156 Force two-norm initial, final = 0.00177894 2.41173e-06 Force max component initial, final = 0.00154265 1.48516e-06 Final line search alpha, max atom move = 1 1.48516e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0189 | 2.0189 | 2.0189 | 0.0 | 80.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055452 | 0.055452 | 0.055452 | 0.0 | 2.22 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.03 Other | | 0.4209 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25448 -10.843499 -10.843499 0.20349833 -0.08361809 0.22400827 0.47010481 -10.843499 0 25500 -10.843499 -10.843499 -0.011156606 0.025168733 -0.062031589 0.0033930375 -10.843499 0 25600 -10.843499 -10.843499 -0.0018853861 0.0042199305 -0.0031880008 -0.0066880881 -10.843499 0 25700 -10.843499 -10.843499 -7.3149453e-05 -0.00029541553 0.00014928097 -7.3313793e-05 -10.843499 0 25800 -10.843499 -10.843499 -4.5600933e-06 -1.0442744e-05 -9.463096e-06 6.2255597e-06 -10.843499 0 25801 -10.843499 -10.843499 -4.5600933e-06 -1.0442744e-05 -9.463096e-06 6.2255597e-06 -10.843499 0 Loop time of 2.25792 on 1 procs for 353 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8434990751 -10.8434992391 -10.8434992391 Force two-norm initial, final = 0.00142505 8.56216e-08 Force max component initial, final = 0.00123448 2.74226e-08 Final line search alpha, max atom move = 0.5 1.37113e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9836 | 1.9836 | 1.9836 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 1.46 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.2405 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25801 -10.843436 -10.843436 0.15801187 -0.054776511 0.17281035 0.35600177 -10.843436 0 25900 -10.843436 -10.843436 -0.015075111 -0.02397596 -0.006334356 -0.014915018 -10.843436 0 26000 -10.843436 -10.843436 0.0041048151 0.0022296587 0.0071027691 0.0029820175 -10.843436 0 26100 -10.843436 -10.843436 -0.00022559892 -0.00043956144 -0.00018821285 -4.9022479e-05 -10.843436 0 26156 -10.843436 -10.843436 -1.5696228e-08 4.115152e-07 -3.3144887e-08 -4.25459e-07 -10.843436 0 Loop time of 2.24026 on 1 procs for 355 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8434363489 -10.843436455 -10.843436455 Force two-norm initial, final = 0.00108367 5.56093e-08 Force max component initial, final = 0.000934858 1.47107e-08 Final line search alpha, max atom move = 0.5 7.35535e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0465 | 2.0465 | 2.0465 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 0.59 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.03 Other | | 0.1798 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26156 -10.8434 -10.8434 0.11040421 -0.029624596 0.12097166 0.23986556 -10.8434 0 26200 -10.8434 -10.8434 0.00068541926 -0.006179007 -0.035716743 0.043952008 -10.8434 0 26300 -10.8434 -10.8434 -0.0015251336 -0.0028503281 -0.0015604359 -0.00016463681 -10.8434 0 26400 -10.8434 -10.8434 -0.0079259329 -0.0020446219 -0.01011951 -0.011613667 -10.8434 0 26499 -10.8434 -10.8434 -1.7097404e-05 -2.5216332e-05 -2.4930695e-05 -1.1451834e-06 -10.8434 0 Loop time of 2.18693 on 1 procs for 343 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 = -10.8434002639 -10.8434003277 -10.8434003277 Force two-norm initial, final = 0.000740601 9.76216e-08 Force max component initial, final = 0.000629889 6.62186e-08 Final line search alpha, max atom move = 1 6.62186e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053388 | 0.053388 | 0.053388 | 0.0 | 2.44 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.07 Other | | 0.1521 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26499 -10.843391 -10.843391 0.06155079 -0.0068202778 0.069032858 0.12243979 -10.843391 0 26500 -10.843391 -10.843391 -0.031050398 -0.04936895 -0.023380163 -0.020402081 -10.843391 0 26600 -10.843391 -10.843391 -0.0022956597 -0.0019950286 -0.0021560665 -0.002735884 -10.843391 0 26700 -10.843391 -10.843391 0.00022938767 0.0024537991 0.00089029938 -0.0026559355 -10.843391 0 26800 -10.843391 -10.843391 4.2444605e-05 5.4563537e-05 3.7800431e-05 3.4969848e-05 -10.843391 0 26859 -10.843391 -10.843391 3.0412517e-08 -5.836717e-06 -5.1619338e-07 6.4441479e-06 -10.843391 0 Loop time of 2.35791 on 1 procs for 360 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433907878 -10.8433908244 -10.8433908244 Force two-norm initial, final = 0.000403006 2.52194e-08 Force max component initial, final = 0.000321529 1.69225e-08 Final line search alpha, max atom move = 0.5 8.46123e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1432 | 2.1432 | 2.1432 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 1.43 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.18 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26859 -10.843408 -10.843408 0.0073850879 0.0043322544 0.01626449 0.0015585195 -10.843408 0 26900 -10.843408 -10.843408 -0.0078849856 -0.007237079 -0.01490188 -0.0015159978 -10.843408 0 27000 -10.843408 -10.843408 -0.00067701114 -0.00069496652 0.0022400718 -0.0035761387 -10.843408 0 27099 -10.843408 -10.843408 -1.0526211e-05 3.2291427e-05 3.4525037e-06 -6.7322563e-05 -10.843408 0 Loop time of 1.48003 on 1 procs for 240 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 = -10.8434078647 -10.8434078889 -10.8434078889 Force two-norm initial, final = 0.00013719 2.08012e-07 Force max component initial, final = 5.33354e-05 1.76791e-07 Final line search alpha, max atom move = 1 1.76791e-07 Iterations, force evaluations = 240 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 1.95 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1245 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27099 -10.843451 -10.843451 -0.050342741 0.0078053751 -0.037066734 -0.12176686 -10.843451 0 27100 -10.843451 -10.843451 0.027515324 0.039923951 0.026170557 0.016451463 -10.843451 0 27200 -10.843451 -10.843451 0.0014068811 0.0051418052 -0.00027119136 -0.00064997049 -10.843451 0 27300 -10.843451 -10.843451 0.00069840291 0.0006908899 0.0017697861 -0.00036546721 -10.843451 0 27400 -10.843451 -10.843451 0.00037613718 -0.00054751099 0.0013095369 0.00036638566 -10.843451 0 27460 -10.843451 -10.843451 -8.7929055e-06 -9.3784772e-06 -7.9974084e-06 -9.0028309e-06 -10.843451 0 Loop time of 2.34817 on 1 procs for 361 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8434513627 -10.8434513908 -10.8434513908 Force two-norm initial, final = 0.000361642 1.04466e-07 Force max component initial, final = 0.000319763 2.46879e-08 Final line search alpha, max atom move = 0.5 1.23439e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0674 | 2.0674 | 2.0674 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09612 | 0.09612 | 0.09612 | 0.0 | 4.09 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.1836 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27460 -10.843521 -10.843521 -0.10424728 0.020046279 -0.089564823 -0.24322329 -10.843521 0 27500 -10.843521 -10.843521 -0.0061949352 -0.0047683451 -0.0083862371 -0.0054302235 -10.843521 0 27600 -10.843521 -10.843521 0.0011635326 0.0014556346 0.00075563139 0.0012793318 -10.843521 0 27700 -10.843521 -10.843521 0.00039264582 -0.00035591408 0.00084486007 0.00068899148 -10.843521 0 27800 -10.843521 -10.843521 3.847336e-06 3.041252e-05 2.0522693e-05 -3.9393205e-05 -10.843521 0 27825 -10.843521 -10.843521 9.7858938e-07 -2.9541163e-07 3.1123529e-06 1.1882685e-07 -10.843521 0 Loop time of 2.28649 on 1 procs for 365 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8435211341 -10.843521182 -10.843521182 Force two-norm initial, final = 0.000705019 2.93123e-08 Force max component initial, final = 0.000638709 8.17307e-09 Final line search alpha, max atom move = 0.5 4.08654e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9649 | 1.9649 | 1.9649 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088093 | 0.088093 | 0.088093 | 0.0 | 3.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.2326 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27825 -10.843617 -10.843617 -0.15241265 0.04295299 -0.14132838 -0.35886254 -10.843617 0 27900 -10.843617 -10.843617 -0.0078874336 0.0018369058 -0.017444966 -0.0080542408 -10.843617 0 28000 -10.843617 -10.843617 0.00016920357 0.00019980347 0.00029326239 1.4544861e-05 -10.843617 0 28100 -10.843617 -10.843617 1.8203143e-06 -1.2673524e-05 -6.1692115e-06 2.4303679e-05 -10.843617 0 28108 -10.843617 -10.843617 -1.5095445e-05 2.2326334e-05 -6.1641097e-05 -5.9715719e-06 -10.843617 0 Loop time of 1.78819 on 1 procs for 283 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 = -10.8436169652 -10.843617048 -10.843617048 Force two-norm initial, final = 0.00104492 1.73824e-07 Force max component initial, final = 0.000942377 1.61869e-07 Final line search alpha, max atom move = 1 1.61869e-07 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 0.56 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.03 Other | | 0.173 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28108 -10.843739 -10.843739 -0.19672966 0.071164119 -0.19305994 -0.46829316 -10.843739 0 28200 -10.843739 -10.843739 -0.0033485032 -0.016588634 -0.0042392204 0.010782345 -10.843739 0 28300 -10.843739 -10.843739 -8.1794758e-05 -0.00025567279 -0.0002253554 0.00023564392 -10.843739 0 28323 -10.843739 -10.843739 2.1538452e-05 1.3545224e-05 8.7600345e-06 4.2310098e-05 -10.843739 0 Loop time of 1.41245 on 1 procs for 215 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8437386862 -10.8437388177 -10.8437388177 Force two-norm initial, final = 0.00137462 1.36704e-07 Force max component initial, final = 0.00122974 1.11106e-07 Final line search alpha, max atom move = 1 1.11106e-07 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078363 | 0.0078363 | 0.0078363 | 0.0 | 0.55 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.03 Other | | 0.1268 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28323 -10.843886 -10.843886 -0.23888939 0.10368493 -0.24430431 -0.57604879 -10.843886 0 28400 -10.843886 -10.843886 0.010792613 0.032696464 -0.010948205 0.01062958 -10.843886 0 28500 -10.843886 -10.843886 -1.5353702e-05 0.00069089822 -0.0016273121 0.00089035279 -10.843886 0 28600 -10.843886 -10.843886 -1.1266202e-05 -4.3647302e-06 -1.8982825e-05 -1.0451051e-05 -10.843886 0 28667 -10.843886 -10.843886 -5.037591e-07 2.6648453e-06 -2.9763587e-06 -1.1997639e-06 -10.843886 0 Loop time of 2.14974 on 1 procs for 344 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 = -10.8438861475 -10.8438863413 -10.8438863413 Force two-norm initial, final = 0.00170316 1.11989e-08 Force max component initial, final = 0.00151269 7.8158e-09 Final line search alpha, max atom move = 1 7.8158e-09 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9441 | 1.9441 | 1.9441 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071624 | 0.071624 | 0.071624 | 0.0 | 3.33 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.1332 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28667 -10.844059 -10.844059 -0.27466613 0.15025571 -0.29444866 -0.67980543 -10.844059 0 28700 -10.844059 -10.844059 -0.037070214 -0.020540865 -0.032212339 -0.058457438 -10.844059 0 28800 -10.844059 -10.844059 0.0054847117 0.016587366 0.027727738 -0.027860969 -10.844059 0 28900 -10.844059 -10.844059 0.0016974899 0.0013029214 0.0012412162 0.0025483321 -10.844059 0 29000 -10.844059 -10.844059 -0.0018841581 -0.0050033368 -0.0058344307 0.0051852931 -10.844059 0 29100 -10.844059 -10.844059 0.00055212869 -0.0010728066 0.0017715761 0.00095761652 -10.844059 0 29145 -10.844059 -10.844059 -0.00074053205 -0.0010255112 -0.00021776988 -0.00097831511 -10.844059 0 Loop time of 3.06816 on 1 procs for 478 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 = -10.8440591214 -10.844059389 -10.844059389 Force two-norm initial, final = 0.00202891 4.29501e-06 Force max component initial, final = 0.00178514 2.69291e-06 Final line search alpha, max atom move = 1 2.69291e-06 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6847 | 2.6847 | 2.6847 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 3.93 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.04 Other | | 0.2614 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29145 -10.844257 -10.844257 -0.30922892 0.19955271 -0.34448754 -0.78275192 -10.844257 0 29200 -10.844258 -10.844258 -0.038504563 -0.032133033 -0.030206241 -0.053174414 -10.844258 0 29300 -10.844258 -10.844258 0.011360525 0.0053617591 0.0056644673 0.023055349 -10.844258 0 29400 -10.844258 -10.844258 -0.0009529166 0.0013491115 0.0003320927 -0.0045399541 -10.844258 0 29500 -10.844258 -10.844258 0.0078181151 0.0084060558 0.0086174732 0.0064308162 -10.844258 0 29600 -10.844258 -10.844258 0.0019785202 -0.00049063039 0.00059173428 0.0058344567 -10.844258 0 29700 -10.844258 -10.844258 0.00014213449 0.00013061601 0.00027190615 2.388131e-05 -10.844258 0 29722 -10.844258 -10.844258 1.1770134e-05 1.0896447e-05 4.8181671e-06 1.9595788e-05 -10.844258 0 Loop time of 3.62489 on 1 procs for 577 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 = -10.8442573072 -10.8442576604 -10.8442576604 Force two-norm initial, final = 0.00235607 8.72928e-08 Force max component initial, final = 0.00205545 5.14572e-08 Final line search alpha, max atom move = 1 5.14572e-08 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1667 | 3.1667 | 3.1667 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.57 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.03 Other | | 0.4363 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29722 -10.84448 -10.84448 -0.34089181 0.25338027 -0.39389337 -0.88216232 -10.84448 0 29800 -10.844481 -10.844481 -0.0055109747 -0.0039017972 -0.0081105542 -0.0045205725 -10.844481 0 29900 -10.844481 -10.844481 0.0011575764 0.00053795064 0.0019955148 0.00093926369 -10.844481 0 30000 -10.844481 -10.844481 -1.201865e-06 -7.7941582e-06 4.0215864e-07 3.7864044e-06 -10.844481 0 30077 -10.844481 -10.844481 -3.7015916e-08 2.9663925e-07 1.0826444e-07 -5.1595144e-07 -10.844481 0 Loop time of 2.30286 on 1 procs for 355 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8444803832 -10.844480833 -10.844480833 Force two-norm initial, final = 0.00267902 9.20705e-09 Force max component initial, final = 0.00231647 1.6798e-09 Final line search alpha, max atom move = 0.5 8.39898e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8815 | 1.8815 | 1.8815 | 0.0 | 81.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 7.15 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.91 Other | | 0.2357 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30077 -10.844728 -10.844728 -0.37196198 0.3084115 -0.44335038 -0.98094706 -10.844728 0 30100 -10.844728 -10.844728 0.0958762 -0.061697359 0.22015936 0.12916659 -10.844728 0 30200 -10.844729 -10.844729 0.001598187 -0.034567297 0.045973835 -0.0066119773 -10.844729 0 30300 -10.844729 -10.844729 -0.011794441 -0.026150424 -0.00022133723 -0.0090115625 -10.844729 0 30400 -10.844729 -10.844729 0.0031253461 0.0056189656 0.0023305829 0.0014264899 -10.844729 0 30500 -10.844729 -10.844729 -0.0038735547 -0.0036375982 -0.0017269684 -0.0062560976 -10.844729 0 30600 -10.844729 -10.844729 -0.001985032 -0.0016161101 -0.00038059723 -0.0039583886 -10.844729 0 30700 -10.844729 -10.844729 -0.00033970338 -0.00019311126 3.6685735e-05 -0.00086268461 -10.844729 0 30800 -10.844729 -10.844729 8.9892931e-05 8.9864558e-07 2.5240779e-05 0.00024353937 -10.844729 0 30900 -10.844729 -10.844729 -4.9587569e-06 -0.00021865132 -0.00021490882 0.00041868387 -10.844729 0 31000 -10.844729 -10.844729 -9.7009458e-05 -0.00020438378 -0.00017253723 8.5892634e-05 -10.844729 0 31100 -10.844729 -10.844729 -6.1988846e-06 -7.5519316e-06 -7.0712575e-06 -3.9734647e-06 -10.844729 0 31142 -10.844729 -10.844729 -2.8292613e-08 -1.1631679e-06 1.2597597e-06 -1.8146959e-07 -10.844729 0 Loop time of 6.76266 on 1 procs for 1065 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 = -10.8447280042 -10.8447285609 -10.8447285609 Force two-norm initial, final = 0.00300278 5.60666e-09 Force max component initial, final = 0.00257584 3.30793e-09 Final line search alpha, max atom move = 1 3.30793e-09 Iterations, force evaluations = 1065 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8787 | 5.8787 | 5.8787 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21848 | 0.21848 | 0.21848 | 0.0 | 3.23 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.03 Other | | 0.663 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31142 -10.845 -10.845 -0.40171275 0.36548366 -0.49264303 -1.0779789 -10.845 0 31200 -10.845 -10.845 0.10163187 0.074613745 0.11930796 0.11097392 -10.845 0 31300 -10.845 -10.845 0.00037508663 0.0094161122 -0.011129141 0.0028382883 -10.845 0 31400 -10.845 -10.845 -0.00072474372 0.0026275801 -0.00274059 -0.0020612213 -10.845 0 31477 -10.845 -10.845 0.00015327294 0.00015783652 0.00019352139 0.0001084609 -10.845 0 Loop time of 2.21117 on 1 procs for 335 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8449997973 -10.8450004706 -10.8450004706 Force two-norm initial, final = 0.00332503 7.40647e-07 Force max component initial, final = 0.00283059 5.0815e-07 Final line search alpha, max atom move = 1 5.0815e-07 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9651 | 1.9651 | 1.9651 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074732 | 0.074732 | 0.074732 | 0.0 | 3.38 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.1706 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31477 -10.845295 -10.845295 -0.43004925 0.4245272 -0.54160161 -1.1730733 -10.845295 0 31500 -10.845296 -10.845296 0.01335242 0.043932756 -0.13386603 0.12999053 -10.845296 0 31600 -10.845296 -10.845296 0.0010946671 -0.0083744783 -0.0035530974 0.015211577 -10.845296 0 31700 -10.845296 -10.845296 -0.0034283048 0.00057066757 -0.0020414371 -0.0088141449 -10.845296 0 31754 -10.845296 -10.845296 0.00031647848 0.000679795 8.9809573e-05 0.00017983088 -10.845296 0 Loop time of 1.74703 on 1 procs for 277 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 = -10.8452953584 -10.8452961569 -10.8452961569 Force two-norm initial, final = 0.00364508 1.86598e-06 Force max component initial, final = 0.00308025 1.78496e-06 Final line search alpha, max atom move = 1 1.78496e-06 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5121 | 1.5121 | 1.5121 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 1.50 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.020983 | 0.020983 | 0.020983 | 0.0 | 1.20 Other | | 0.1876 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31754 -10.845614 -10.845614 -0.45715746 0.48551807 -0.59072362 -1.2662668 -10.845614 0 31800 -10.845615 -10.845615 0.09054656 0.053229692 0.09819297 0.12021702 -10.845615 0 31900 -10.845615 -10.845615 0.012137996 0.016594408 0.021104552 -0.0012849738 -10.845615 0 32000 -10.845615 -10.845615 -0.0002089728 0.0015147496 0.00019015542 -0.0023318234 -10.845615 0 32100 -10.845615 -10.845615 -0.0028657864 -0.0012157507 -0.0028685725 -0.0045130359 -10.845615 0 32196 -10.845615 -10.845615 0.00064747645 0.00059487988 0.00061031945 0.00073723002 -10.845615 0 Loop time of 2.85243 on 1 procs for 442 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 = -10.8456142466 -10.845615179 -10.845615179 Force two-norm initial, final = 0.00396355 3.64909e-06 Force max component initial, final = 0.00332491 1.93579e-06 Final line search alpha, max atom move = 1 1.93579e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4715 | 2.4715 | 2.4715 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094138 | 0.094138 | 0.094138 | 0.0 | 3.30 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.03 Other | | 0.2858 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32196 -10.845956 -10.845956 -0.48292003 0.54725953 -0.63909901 -1.3569206 -10.845956 0 32200 -10.845957 -10.845957 -1.6662035 -1.6365349 -0.85748809 -2.5045876 -10.845957 0 32300 -10.845957 -10.845957 0.0015338123 0.00099582499 0.0018256862 0.0017799258 -10.845957 0 32400 -10.845957 -10.845957 0.001341252 0.0016596359 0.0013827268 0.0009813932 -10.845957 0 32500 -10.845957 -10.845957 0.00034548801 0.00052960318 0.00031779994 0.00018906093 -10.845957 0 32557 -10.845957 -10.845957 1.7745127e-05 1.8440464e-05 1.6252973e-05 1.8541944e-05 -10.845957 0 Loop time of 2.26394 on 1 procs for 361 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8459559827 -10.8459570564 -10.8459570564 Force two-norm initial, final = 0.00427707 1.90464e-07 Force max component initial, final = 0.00356289 5.45681e-08 Final line search alpha, max atom move = 0.5 2.72841e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9102 | 1.9102 | 1.9102 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073978 | 0.073978 | 0.073978 | 0.0 | 3.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.04 Other | | 0.2786 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32557 -10.84632 -10.84632 -0.50850401 0.60963669 -0.68847518 -1.4466735 -10.84632 0 32600 -10.846321 -10.846321 -0.015958963 -0.020372547 -0.017192996 -0.010311345 -10.846321 0 32700 -10.846321 -10.846321 -0.030152005 -0.05637342 -0.011162653 -0.022919943 -10.846321 0 32800 -10.846321 -10.846321 -0.02677288 -0.041743418 -0.0063812626 -0.032193958 -10.846321 0 32900 -10.846321 -10.846321 -0.02631139 -0.036891868 -0.013539093 -0.02850321 -10.846321 0 33000 -10.846321 -10.846321 -0.00013312524 -9.7950998e-05 -0.0001268503 -0.00017457442 -10.846321 0 33087 -10.846321 -10.846321 1.7251084e-06 9.3745636e-07 2.2213325e-07 4.0157355e-06 -10.846321 0 Loop time of 3.4236 on 1 procs for 530 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8463200436 -10.8463212639 -10.8463212639 Force two-norm initial, final = 0.00459074 1.88976e-08 Force max component initial, final = 0.00379849 1.0544e-08 Final line search alpha, max atom move = 1 1.0544e-08 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9112 | 2.9112 | 2.9112 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17566 | 0.17566 | 0.17566 | 0.0 | 5.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.63 Other | | 0.3151 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33087 -10.846706 -10.846706 -0.53236622 0.67346267 -0.73715985 -1.5334015 -10.846706 0 33100 -10.846707 -10.846707 -0.09146875 -0.14066102 -0.025275719 -0.10846951 -10.846707 0 33200 -10.846707 -10.846707 -0.0071391161 -0.040532927 0.028363529 -0.0092479504 -10.846707 0 33300 -10.846707 -10.846707 -0.0023479185 0.00085594048 -0.0052027934 -0.0026969025 -10.846707 0 33400 -10.846707 -10.846707 -0.002293894 -0.001205825 -0.0048750672 -0.00080078981 -10.846707 0 33500 -10.846707 -10.846707 -0.00041585133 -4.4882147e-05 0.00011769141 -0.0013203632 -10.846707 0 33600 -10.846707 -10.846707 -2.9852612e-05 -4.4815147e-05 -4.5566548e-05 8.2385959e-07 -10.846707 0 33629 -10.846707 -10.846707 6.4099666e-07 -4.6906483e-06 -1.2545392e-06 7.8681775e-06 -10.846707 0 Loop time of 3.4379 on 1 procs for 542 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 = -10.8467058549 -10.8467072275 -10.8467072275 Force two-norm initial, final = 0.00489903 2.87396e-08 Force max component initial, final = 0.00402613 2.0659e-08 Final line search alpha, max atom move = 1 2.0659e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9395 | 2.9395 | 2.9395 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 3.53 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.03 Other | | 0.3757 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33629 -10.847113 -10.847113 -0.5551357 0.73795118 -0.78571724 -1.617641 -10.847113 0 33700 -10.847114 -10.847114 -0.028096805 -0.036812454 -0.036243684 -0.011234277 -10.847114 0 33800 -10.847114 -10.847114 -0.018336011 -0.031833521 -0.022354769 -0.0008197437 -10.847114 0 33900 -10.847114 -10.847114 -0.00071393506 -0.0028070425 -0.0010420724 0.0017073098 -10.847114 0 34000 -10.847114 -10.847114 6.1529893e-05 -0.00014224021 -6.2109938e-06 0.00033304089 -10.847114 0 34006 -10.847114 -10.847114 -0.00089480267 -0.0014794923 -0.00024601927 -0.00095889643 -10.847114 0 Loop time of 2.43024 on 1 procs for 377 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8471127906 -10.8471143197 -10.8471143197 Force two-norm initial, final = 0.00520294 4.68227e-06 Force max component initial, final = 0.00424723 3.88438e-06 Final line search alpha, max atom move = 1 3.88438e-06 Iterations, force evaluations = 377 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0171 | 2.0171 | 2.0171 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 5.53 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Other | | 0.2778 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34006 -10.84754 -10.84754 -0.57774802 0.80137852 -0.83440302 -1.7002196 -10.84754 0 34100 -10.847542 -10.847542 0.00017397597 0.0008682104 0.0010836811 -0.0014299636 -10.847542 0 34200 -10.847542 -10.847542 -0.0019261559 0.0046485425 -0.003715778 -0.0067112323 -10.847542 0 34299 -10.847542 -10.847542 -0.00020004 -0.00059917261 -0.00056011074 0.00055916333 -10.847542 0 Loop time of 1.8167 on 1 procs for 293 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 = -10.8475401661 -10.8475418538 -10.8475418538 Force two-norm initial, final = 0.00550274 2.62106e-06 Force max component initial, final = 0.00446396 1.57308e-06 Final line search alpha, max atom move = 1 1.57308e-06 Iterations, force evaluations = 293 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071564 | 0.071564 | 0.071564 | 0.0 | 3.94 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.03 Other | | 0.1526 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34299 -10.847987 -10.847987 -0.59773687 0.86731516 -0.88303059 -1.7774952 -10.847987 0 34300 -10.847987 -10.847987 0.39216052 0.69656048 0.19520975 0.28471131 -10.847987 0 34400 -10.847989 -10.847989 -0.013960352 0.031640184 -0.046288081 -0.02723316 -10.847989 0 34500 -10.847989 -10.847989 -0.0168007 -0.0020767661 -0.045206754 -0.003118579 -10.847989 0 34600 -10.847989 -10.847989 -0.0010526282 -0.0016930517 -0.0032823085 0.0018174757 -10.847989 0 34700 -10.847989 -10.847989 0.0013253999 -0.001362606 0.0047036641 0.0006351417 -10.847989 0 34800 -10.847989 -10.847989 0.00016004306 0.00033866744 -0.00012537881 0.00026684056 -10.847989 0 34900 -10.847989 -10.847989 8.9199816e-06 7.429889e-07 1.2203699e-07 2.5894919e-05 -10.847989 0 35000 -10.847989 -10.847989 1.791789e-05 3.0811976e-05 3.1634952e-05 -8.6932585e-06 -10.847989 0 35010 -10.847989 -10.847989 1.3716566e-09 -2.1228334e-06 -1.6840485e-06 3.8109969e-06 -10.847989 0 Loop time of 4.56959 on 1 procs for 711 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8479872299 -10.8479890796 -10.8479890796 Force two-norm initial, final = 0.00579407 1.35599e-08 Force max component initial, final = 0.00466676 1.00057e-08 Final line search alpha, max atom move = 0.5 5.00286e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9626 | 3.9626 | 3.9626 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16676 | 0.16676 | 0.16676 | 0.0 | 3.65 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.03 Other | | 0.4385 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35010 -10.848453 -10.848453 -0.61720674 0.93287241 -0.93065124 -1.8538414 -10.848453 0 35100 -10.848455 -10.848455 0.018986928 0.032698375 0.017017786 0.0072446226 -10.848455 0 35200 -10.848455 -10.848455 0.0051723967 0.0031870451 0.0062764243 0.0060537208 -10.848455 0 35300 -10.848455 -10.848455 0.00018355756 0.0011610144 -0.00081626643 0.0002059247 -10.848455 0 35400 -10.848455 -10.848455 -0.00096187575 -0.0011936969 -0.0042557256 0.0025637953 -10.848455 0 35491 -10.848455 -10.848455 1.2000778e-06 8.2092347e-06 -1.0591252e-07 -4.5030888e-06 -10.848455 0 Loop time of 3.08984 on 1 procs for 481 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 = -10.8484531661 -10.8484551775 -10.8484551775 Force two-norm initial, final = 0.00608234 3.79069e-08 Force max component initial, final = 0.0048671 2.15518e-08 Final line search alpha, max atom move = 1 2.15518e-08 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5942 | 2.5942 | 2.5942 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095613 | 0.095613 | 0.095613 | 0.0 | 3.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.74 Other | | 0.3771 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35491 -10.848937 -10.848937 -0.63587274 0.99748521 -0.97867675 -1.9264267 -10.848937 0 35500 -10.848939 -10.848939 0.0060258523 0.016283967 -0.0072002857 0.0089938755 -10.848939 0 35600 -10.848939 -10.848939 -0.0012032624 -0.016543409 -0.034903199 0.047836821 -10.848939 0 35700 -10.848939 -10.848939 -2.5628022e-05 -0.00048330782 0.00078110892 -0.00037468516 -10.848939 0 35800 -10.848939 -10.848939 -6.6030505e-05 -0.0002044244 0.00021144314 -0.00020511026 -10.848939 0 35839 -10.848939 -10.848939 -5.9803761e-06 0.00082390425 -0.00074963233 -9.2213049e-05 -10.848939 0 Loop time of 2.2135 on 1 procs for 348 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 = -10.8489370812 -10.8489392532 -10.8489392532 Force two-norm initial, final = 0.00636239 3.11461e-06 Force max component initial, final = 0.00505755 2.16295e-06 Final line search alpha, max atom move = 1 2.16295e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8618 | 1.8618 | 1.8618 | 0.0 | 84.11 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Comm | 0.094371 | 0.094371 | 0.094371 | 0.0 | 4.26 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.03 Other | | 0.2554 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 35839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35839 -10.849438 -10.849438 -0.65355247 1.0622798 -1.0272821 -1.9956551 -10.849438 0 35900 -10.84944 -10.84944 0.002770695 0.012218505 -0.0024787291 -0.0014276915 -10.84944 0 36000 -10.84944 -10.84944 -0.0013916871 0.0012117182 0.0010190596 -0.006405839 -10.84944 0 36100 -10.84944 -10.84944 0.0014017109 0.00061359699 0.00091048861 0.002681047 -10.84944 0 36200 -10.84944 -10.84944 -0.00010810962 -2.7514821e-05 -0.00026399014 -3.2823908e-05 -10.84944 0 36300 -10.84944 -10.84944 -0.00072525014 -0.00085934537 -0.00062730775 -0.00068909731 -10.84944 0 36400 -10.84944 -10.84944 -3.4881551e-07 -1.5462401e-07 -4.5551571e-07 -4.3630682e-07 -10.84944 0 36500 -10.84944 -10.84944 1.6635168e-08 1.1469289e-07 -2.1920666e-08 -4.2866723e-08 -10.84944 0 36581 -10.84944 -10.84944 -1.3927788e-09 4.9275857e-10 -3.0771449e-09 -1.59395e-09 -10.84944 0 Loop time of 4.7846 on 1 procs for 742 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 = -10.8494380028 -10.8494403324 -10.8494403324 Force two-norm initial, final = 0.00663648 9.82478e-12 Force max component initial, final = 0.00523918 8.07833e-12 Final line search alpha, max atom move = 1 8.07833e-12 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1113 | 4.1113 | 4.1113 | 0.0 | 85.93 Neigh | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.02 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 2.57 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.03 Other | | 0.5473 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 36581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36581 -10.849955 -10.849955 -0.67022372 1.1245336 -1.0741862 -2.0610185 -10.849955 0 36600 -10.849957 -10.849957 0.041836862 0.047491784 0.037467998 0.040550802 -10.849957 0 36700 -10.849957 -10.849957 -0.0012439167 0.0051313891 -0.0075329783 -0.001330161 -10.849957 0 36798 -10.849957 -10.849957 -6.1058461e-06 -0.00061637542 0.00011350495 0.00048455293 -10.849957 0 Loop time of 1.36856 on 1 procs for 217 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 = -10.8499548696 -10.8499573543 -10.8499573543 Force two-norm initial, final = 0.00689803 2.18824e-06 Force max component initial, final = 0.00541066 1.61806e-06 Final line search alpha, max atom move = 1 1.61806e-06 Iterations, force evaluations = 217 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 89.56 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.08 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 1.76 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.03 Other | | 0.1173 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 36798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36798 -10.850487 -10.850487 -0.68591283 1.1858176 -1.1215002 -2.122056 -10.850487 0 36800 -10.850487 -10.850487 -0.17377074 -0.27510775 -0.24059858 -0.0056059067 -10.850487 0 36900 -10.850489 -10.850489 -0.0064840236 0.05003262 -0.042570291 -0.0269144 -10.850489 0 37000 -10.850489 -10.850489 -0.00034976883 -0.0014254711 0.00077133123 -0.00039516665 -10.850489 0 37100 -10.850489 -10.850489 -0.00074552164 -0.0008430247 -0.0017548855 0.00036134534 -10.850489 0 37165 -10.850489 -10.850489 -5.4446461e-05 -0.00014383516 2.6338825e-05 -4.5843047e-05 -10.850489 0 Loop time of 2.40035 on 1 procs for 367 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8504865334 -10.8504891662 -10.8504891662 Force two-norm initial, final = 0.00715013 7.44779e-07 Force max component initial, final = 0.00557076 3.77574e-07 Final line search alpha, max atom move = 0.5 1.88787e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0484 | 2.0484 | 2.0484 | 0.0 | 85.34 Neigh | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.90 Comm | 0.071211 | 0.071211 | 0.071211 | 0.0 | 2.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.03 Other | | 0.2583 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 37165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37165 -10.851032 -10.851032 -0.70064211 1.2467229 -1.1687514 -2.1798978 -10.851032 0 37200 -10.851034 -10.851034 0.016545514 0.028551487 0.036105561 -0.015020506 -10.851034 0 37300 -10.851035 -10.851035 0.0043331784 0.025071018 -0.0016329457 -0.010438537 -10.851035 0 37335 -10.851035 -10.851035 -0.00021381148 -0.00021164182 -0.00028658921 -0.00014320342 -10.851035 0 Loop time of 1.08763 on 1 procs for 170 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 = -10.8510317448 -10.8510345177 -10.8510345177 Force two-norm initial, final = 0.00739522 1.57582e-06 Force max component initial, final = 0.00572247 7.52321e-07 Final line search alpha, max atom move = 1 7.52321e-07 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9195 | 0.9195 | 0.9195 | 0.0 | 84.54 Neigh | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 0.26 Comm | 0.026666 | 0.026666 | 0.026666 | 0.0 | 2.45 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.03 Other | | 0.1383 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37335 -10.851589 -10.851589 -0.714454 1.3053071 -1.2159024 -2.2327667 -10.851589 0 37400 -10.851592 -10.851592 0.056019505 0.079124585 0.0082375199 0.080696411 -10.851592 0 37500 -10.851592 -10.851592 0.031543531 0.044974481 0.02904199 0.020614122 -10.851592 0 37600 -10.851592 -10.851592 0.0056739688 0.0048781162 0.0085198549 0.0036239353 -10.851592 0 37700 -10.851592 -10.851592 8.7355137e-05 0.00047301781 0.00037160668 -0.00058255908 -10.851592 0 37740 -10.851592 -10.851592 0.00017052406 7.9440988e-05 0.00042695461 5.176591e-06 -10.851592 0 Loop time of 2.62015 on 1 procs for 405 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 = -10.8515891429 -10.8515920542 -10.8515920542 Force two-norm initial, final = 0.00762752 1.16036e-06 Force max component initial, final = 0.00586111 1.12077e-06 Final line search alpha, max atom move = 1 1.12077e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.21 | 2.21 | 2.21 | 0.0 | 84.35 Neigh | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 0.09 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 5.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.03 Other | | 0.2572 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37740 -10.852157 -10.852157 -0.72670506 1.3621937 -1.2616961 -2.2806128 -10.852157 0 37800 -10.85216 -10.85216 -0.035697105 0.082338976 0.087017671 -0.27644796 -10.85216 0 37900 -10.85216 -10.85216 -0.0092740411 0.0019483635 -0.011968979 -0.017801507 -10.85216 0 38000 -10.85216 -10.85216 -0.0018699984 -3.7605575e-05 -0.001820243 -0.0037521465 -10.85216 0 38100 -10.85216 -10.85216 -4.0343558e-05 -3.1354326e-05 -2.0624179e-05 -6.9052171e-05 -10.85216 0 38200 -10.85216 -10.85216 -7.6388081e-07 1.933706e-06 5.6785497e-06 -9.9038982e-06 -10.85216 0 38300 -10.85216 -10.85216 5.3817386e-08 1.9936206e-08 7.87061e-08 6.2809851e-08 -10.85216 0 38355 -10.85216 -10.85216 -1.4875458e-10 -3.0210231e-10 -4.0127978e-12 -1.4014863e-10 -10.85216 0 Loop time of 3.87236 on 1 procs for 615 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 = -10.8521572826 -10.8521603112 -10.8521603112 Force two-norm initial, final = 0.0078461 1.31778e-12 Force max component initial, final = 0.00598656 7.92969e-13 Final line search alpha, max atom move = 1 7.92969e-13 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2851 | 3.2851 | 3.2851 | 0.0 | 84.83 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.59 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 3.69 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.03 Other | | 0.4204 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38355 -10.852735 -10.852735 -0.73844794 1.4163087 -1.3082091 -2.3234434 -10.852735 0 38400 -10.852738 -10.852738 0.14076359 0.14906584 0.049398584 0.22382634 -10.852738 0 38500 -10.852738 -10.852738 0.017803672 0.022079138 0.013031046 0.018300832 -10.852738 0 38600 -10.852738 -10.852738 0.00049817642 0.00017972955 0.0012678952 4.69045e-05 -10.852738 0 38700 -10.852738 -10.852738 1.3742133e-06 1.7026324e-05 -3.7980147e-06 -9.1056689e-06 -10.852738 0 38791 -10.852738 -10.852738 1.3415866e-06 1.4027602e-06 1.7472482e-06 8.7475135e-07 -10.852738 0 Loop time of 2.85321 on 1 procs for 436 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 = -10.8527345709 -10.8527377083 -10.8527377083 Force two-norm initial, final = 0.00805214 6.32404e-09 Force max component initial, final = 0.00609883 4.58634e-09 Final line search alpha, max atom move = 1 4.58634e-09 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4672 | 2.4672 | 2.4672 | 0.0 | 86.47 Neigh | 0.024001 | 0.024001 | 0.024001 | 0.0 | 0.84 Comm | 0.097276 | 0.097276 | 0.097276 | 0.0 | 3.41 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.03 Other | | 0.2637 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38791 -10.853319 -10.853319 -0.74893615 1.4677817 -1.3538212 -2.360769 -10.853319 0 38800 -10.853322 -10.853322 0.081129436 0.12583258 0.040465013 0.077090717 -10.853322 0 38900 -10.853323 -10.853323 -0.02724394 -0.026774788 -0.031615027 -0.023342007 -10.853323 0 39000 -10.853323 -10.853323 -0.0080514179 -0.014490602 -0.029516247 0.019852595 -10.853323 0 39100 -10.853323 -10.853323 0.0015576929 -0.0013782594 0.0015017595 0.0045495786 -10.853323 0 39200 -10.853323 -10.853323 -0.00044277416 -0.001357345 -0.00076157748 0.0007906 -10.853323 0 39300 -10.853323 -10.853323 0.000238485 0.0011251888 0.00044680766 -0.0008565415 -10.853323 0 39387 -10.853323 -10.853323 0.0001957289 0.00021669477 0.00041253008 -4.2038131e-05 -10.853323 0 Loop time of 3.89023 on 1 procs for 596 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 = -10.8533193117 -10.8533225433 -10.8533225433 Force two-norm initial, final = 0.008243 1.31877e-06 Force max component initial, final = 0.00619665 1.08282e-06 Final line search alpha, max atom move = 1 1.08282e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2277 | 3.2277 | 3.2277 | 0.0 | 82.97 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.58 Comm | 0.14503 | 0.14503 | 0.14503 | 0.0 | 3.73 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.03 Other | | 0.4935 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39387 -10.85391 -10.85391 -0.75553535 1.5182587 -1.3979827 -2.386882 -10.85391 0 39400 -10.853913 -10.853913 -0.17503574 -0.079090736 -0.13224182 -0.31377466 -10.853913 0 39500 -10.853913 -10.853913 0.00045147283 -0.0042605552 0.013413702 -0.0077987288 -10.853913 0 39600 -10.853913 -10.853913 0.020573962 0.028253878 0.020547021 0.012920988 -10.853913 0 39700 -10.853913 -10.853913 0.0013244395 0.001208179 -0.0020792175 0.0048443571 -10.853913 0 39792 -10.853913 -10.853913 -1.8366345e-06 -3.6580213e-05 4.1364599e-05 -1.029429e-05 -10.853913 0 Loop time of 2.52988 on 1 procs for 405 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8539096662 -10.8539129672 -10.8539129672 Force two-norm initial, final = 0.00840881 5.78118e-07 Force max component initial, final = 0.00626503 1.27173e-07 Final line search alpha, max atom move = 0.5 6.35866e-08 Iterations, force evaluations = 405 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1689 | 2.1689 | 2.1689 | 0.0 | 85.73 Neigh | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 0.09 Comm | 0.096226 | 0.096226 | 0.096226 | 0.0 | 3.80 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.2616 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39792 -10.854504 -10.854504 -0.7576863 1.5673873 -1.4415613 -2.3988849 -10.854504 0 39800 -10.854506 -10.854506 0.091206045 -0.46604125 0.83267822 -0.093018836 -10.854506 0 39900 -10.854507 -10.854507 -0.007853624 -0.0048415479 -0.0073696163 -0.011349708 -10.854507 0 40000 -10.854507 -10.854507 -0.00087244017 -0.0018961703 -0.0014975227 0.00077637248 -10.854507 0 40100 -10.854507 -10.854507 -8.1291206e-07 -1.2652387e-06 -3.4464651e-06 2.2729676e-06 -10.854507 0 40144 -10.854507 -10.854507 -6.2400898e-07 -6.1519239e-07 -6.3627691e-07 -6.2055764e-07 -10.854507 0 Loop time of 2.31713 on 1 procs for 352 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.854503585 -10.854506925 -10.854506925 Force two-norm initial, final = 0.00854487 4.65236e-09 Force max component initial, final = 0.00629637 1.67003e-09 Final line search alpha, max atom move = 0.5 8.35016e-10 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9475 | 1.9475 | 1.9475 | 0.0 | 84.05 Neigh | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.10 Comm | 0.12914 | 0.12914 | 0.12914 | 0.0 | 5.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.2374 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40144 -10.855099 -10.855099 -0.75790661 1.6131953 -1.4839318 -2.4029834 -10.855099 0 40200 -10.855102 -10.855102 -0.005112934 0.011597414 -0.010919107 -0.016017109 -10.855102 0 40300 -10.855102 -10.855102 0.0052017448 0.0012033908 0.023578505 -0.0091766609 -10.855102 0 40400 -10.855102 -10.855102 0.00029885756 0.00040909 0.0002279532 0.00025952948 -10.855102 0 40500 -10.855102 -10.855102 -7.3986344e-05 -7.101626e-05 -7.1941529e-05 -7.9001244e-05 -10.855102 0 40549 -10.855102 -10.855102 6.4364015e-07 -7.4462122e-06 -1.931535e-06 1.1308668e-05 -10.855102 0 Loop time of 2.58468 on 1 procs for 405 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 = -10.8550988437 -10.8551022002 -10.8551022002 Force two-norm initial, final = 0.00866064 5.41341e-08 Force max component initial, final = 0.00630696 2.96815e-08 Final line search alpha, max atom move = 1 2.96815e-08 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1454 | 2.1454 | 2.1454 | 0.0 | 83.00 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 0.91 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 4.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.3023 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40549 -10.855693 -10.855693 -0.75635496 1.6549354 -1.5252764 -2.3987239 -10.855693 0 40600 -10.855696 -10.855696 0.014037274 0.0072217919 -0.0016863861 0.036576415 -10.855696 0 40700 -10.855696 -10.855696 0.0073528586 0.0082742151 0.011041097 0.0027432635 -10.855696 0 40800 -10.855696 -10.855696 0.0018886706 0.0028396048 0.0037510547 -0.00092464771 -10.855696 0 40900 -10.855696 -10.855696 0.00017890015 0.00017067569 0.00018414817 0.00018187658 -10.855696 0 40923 -10.855696 -10.855696 -2.0650358e-06 -9.1833926e-06 -2.2308991e-05 2.5297276e-05 -10.855696 0 Loop time of 2.43893 on 1 procs for 374 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 = -10.8556930758 -10.8556964265 -10.8556964265 Force two-norm initial, final = 0.00875473 1.47057e-07 Force max component initial, final = 0.00629561 6.63953e-08 Final line search alpha, max atom move = 1 6.63953e-08 Iterations, force evaluations = 374 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0522 | 2.0522 | 2.0522 | 0.0 | 84.14 Neigh | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.09 Comm | 0.075346 | 0.075346 | 0.075346 | 0.0 | 3.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.03 Other | | 0.3082 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 40923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40923 -10.856284 -10.856284 -0.75299965 1.6922264 -1.5655462 -2.3856791 -10.856284 0 41000 -10.856287 -10.856287 -0.0025016135 0.020322763 -0.092023938 0.064196335 -10.856287 0 41100 -10.856287 -10.856287 -0.0027347062 0.0028585025 -0.011244594 0.00018197311 -10.856287 0 41200 -10.856287 -10.856287 0.0052540159 0.0032727385 0.010319484 0.0021698255 -10.856287 0 41300 -10.856287 -10.856287 -9.192507e-05 -0.00098099306 -0.00063623965 0.0013414575 -10.856287 0 41400 -10.856287 -10.856287 8.5382487e-06 0.00019195215 -5.9098652e-05 -0.00010723875 -10.856287 0 41499 -10.856287 -10.856287 4.5567706e-06 2.158942e-06 6.843852e-06 4.6675177e-06 -10.856287 0 Loop time of 3.63938 on 1 procs for 576 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8562837641 -10.856287085 -10.856287085 Force two-norm initial, final = 0.00882604 2.25303e-08 Force max component initial, final = 0.00626121 1.79617e-08 Final line search alpha, max atom move = 1 1.79617e-08 Iterations, force evaluations = 576 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0182 | 3.0182 | 3.0182 | 0.0 | 82.93 Neigh | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.62 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 3.30 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.59 Other | | 0.457 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 41499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41499 -10.856868 -10.856868 -0.74779724 1.7246291 -1.6045591 -2.3634617 -10.856868 0 41500 -10.856869 -10.856869 0.59919311 1.0002073 0.2263887 0.57098335 -10.856869 0 41600 -10.856871 -10.856871 0.11539969 0.15954099 0.067440872 0.1192172 -10.856871 0 41700 -10.856871 -10.856871 0.018217709 0.017681236 0.016716686 0.020255205 -10.856871 0 41800 -10.856872 -10.856872 0.0090434472 0.0055167797 0.010094918 0.011518644 -10.856872 0 41900 -10.856872 -10.856872 0.0029558541 0.0015171919 0.0025923566 0.0047580138 -10.856872 0 42000 -10.856872 -10.856872 -9.4638249e-06 -9.7282221e-06 -1.0780217e-05 -7.8830358e-06 -10.856872 0 42100 -10.856872 -10.856872 3.3935968e-06 3.6265615e-06 3.5440311e-06 3.0101977e-06 -10.856872 0 42138 -10.856872 -10.856872 1.1065472e-07 1.6772264e-07 3.1997881e-07 -1.5573729e-07 -10.856872 0 Loop time of 4.11097 on 1 procs for 639 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 = -10.8568682373 -10.8568715029 -10.8568715029 Force two-norm initial, final = 0.00887332 1.05743e-09 Force max component initial, final = 0.00620274 8.39764e-10 Final line search alpha, max atom move = 1 8.39764e-10 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5217 | 3.5217 | 3.5217 | 0.0 | 85.67 Neigh | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.58 Comm | 0.080016 | 0.080016 | 0.080016 | 0.0 | 1.95 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.05 Other | | 0.483 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 42138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42138 -10.857444 -10.857444 -0.73940574 1.7526151 -1.6420168 -2.3288155 -10.857444 0 42200 -10.857447 -10.857447 0.017021643 0.01530313 0.064199437 -0.028437637 -10.857447 0 42300 -10.857447 -10.857447 -0.010147825 0.0042542651 -0.004234241 -0.0304635 -10.857447 0 42400 -10.857447 -10.857447 -0.0038316623 -0.0026333024 -0.004028947 -0.0048327374 -10.857447 0 42500 -10.857447 -10.857447 0.00098069721 0.0044914957 -0.002855315 0.001305911 -10.857447 0 42600 -10.857447 -10.857447 -7.3594095e-05 -0.00035779952 2.6867332e-05 0.0001101499 -10.857447 0 42700 -10.857447 -10.857447 0.00010602656 3.328778e-05 0.00019636468 8.8427216e-05 -10.857447 0 42734 -10.857447 -10.857447 4.492547e-06 -4.7855242e-06 1.319486e-05 5.0683049e-06 -10.857447 0 Loop time of 3.84435 on 1 procs for 596 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 = -10.8574436639 -10.8574468438 -10.8574468438 Force two-norm initial, final = 0.00889129 4.29557e-08 Force max component initial, final = 0.00611166 3.46282e-08 Final line search alpha, max atom move = 1 3.46282e-08 Iterations, force evaluations = 596 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2429 | 3.2429 | 3.2429 | 0.0 | 84.35 Neigh | 0.038909 | 0.038909 | 0.038909 | 0.0 | 1.01 Comm | 0.099925 | 0.099925 | 0.099925 | 0.0 | 2.60 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.45 Other | | 0.445 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 42734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42734 -10.858007 -10.858007 -0.72443294 1.7780586 -1.6770647 -2.2742927 -10.858007 0 42800 -10.85801 -10.85801 -0.14670851 -0.18640725 -0.061375054 -0.19234322 -10.85801 0 42900 -10.85801 -10.85801 0.086741997 0.059928995 0.060047685 0.14024931 -10.85801 0 43000 -10.85801 -10.85801 -0.0081429028 0.00011255112 -0.010323493 -0.014217766 -10.85801 0 43100 -10.85801 -10.85801 -0.008603548 -0.023399456 -0.0058632865 0.0034520981 -10.85801 0 43200 -10.85801 -10.85801 0.00051569997 -0.00050922316 -0.0004434169 0.00249974 -10.85801 0 43300 -10.85801 -10.85801 -0.0015493708 -0.0025257031 -0.0019847611 -0.00013764803 -10.85801 0 43400 -10.85801 -10.85801 -5.6726836e-05 -7.9823744e-06 -2.9213417e-05 -0.00013298472 -10.85801 0 43440 -10.85801 -10.85801 2.2188795e-08 -8.7575853e-07 8.3773436e-07 1.0459055e-07 -10.85801 0 Loop time of 4.50826 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8580069957 -10.8580100507 -10.8580100507 Force two-norm initial, final = 0.00886883 4.6905e-08 Force max component initial, final = 0.00596842 1.38133e-08 Final line search alpha, max atom move = 0.5 6.90666e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9041 | 3.9041 | 3.9041 | 0.0 | 86.60 Neigh | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.05 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 2.37 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.03 Other | | 0.4932 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 43440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43440 -10.858555 -10.858555 -0.70690875 1.7974073 -1.7103377 -2.2077959 -10.858555 0 43500 -10.858558 -10.858558 0.013345606 0.0040552183 0.014744534 0.021237066 -10.858558 0 43600 -10.858558 -10.858558 0.0032612727 0.00095185572 -0.0012137825 0.010045745 -10.858558 0 43700 -10.858558 -10.858558 2.0663302e-06 1.295933e-05 3.9101052e-05 -4.5861392e-05 -10.858558 0 43795 -10.858558 -10.858558 7.1364986e-10 -2.5804904e-09 2.5668134e-09 2.1546266e-09 -10.858558 0 Loop time of 2.26218 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8585549763 -10.8585578801 -10.8585578801 Force two-norm initial, final = 0.00881756 8.69105e-10 Force max component initial, final = 0.00579377 2.0195e-10 Final line search alpha, max atom move = 0.5 1.00975e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9222 | 1.9222 | 1.9222 | 0.0 | 84.97 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 1.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 4.99 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.2036 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 43795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43795 -10.859084 -10.859084 -0.68697672 1.8099799 -1.74168 -2.1292301 -10.859084 0 43800 -10.859086 -10.859086 -0.15168177 0.066471832 -0.10433333 -0.41718381 -10.859086 0 43900 -10.859087 -10.859087 -0.045360299 -0.023309162 -0.072834177 -0.039937558 -10.859087 0 44000 -10.859087 -10.859087 -0.00092059919 0.024149933 -0.0066820376 -0.020229693 -10.859087 0 44100 -10.859087 -10.859087 0.031007013 0.023823355 0.030902354 0.03829533 -10.859087 0 44200 -10.859087 -10.859087 -0.020973543 -0.033261284 -0.0031675562 -0.026491789 -10.859087 0 44300 -10.859087 -10.859087 -0.0027755531 -0.00022714262 -0.0037807382 -0.0043187785 -10.859087 0 44400 -10.859087 -10.859087 -5.5182983e-05 -0.0001866065 -0.002344444 0.0023655015 -10.859087 0 44500 -10.859087 -10.859087 4.5871499e-07 -6.2718958e-06 8.7589227e-07 6.7721485e-06 -10.859087 0 44589 -10.859087 -10.859087 0.00061574942 0.00042673033 0.00084313611 0.00057738182 -10.859087 0 Loop time of 5.09375 on 1 procs for 794 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 = -10.8590842089 -10.8590869365 -10.8590869365 Force two-norm initial, final = 0.00873714 2.91569e-06 Force max component initial, final = 0.00558746 2.21255e-06 Final line search alpha, max atom move = 1 2.21255e-06 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.335 | 4.335 | 4.335 | 0.0 | 85.10 Neigh | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.02 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 2.83 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.03 Other | | 0.6115 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 44589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44589 -10.859591 -10.859591 -0.66405921 1.8156158 -1.7701104 -2.037683 -10.859591 0 44600 -10.859593 -10.859593 -0.011223365 -0.19181006 -0.086417297 0.24455726 -10.859593 0 44700 -10.859594 -10.859594 0.004095475 -0.026753912 0.021789911 0.017250426 -10.859594 0 44800 -10.859594 -10.859594 0.0025953313 0.011772915 -0.0086943787 0.0047074576 -10.859594 0 44900 -10.859594 -10.859594 0.00039995825 0.0012615922 0.00029661745 -0.00035833495 -10.859594 0 44969 -10.859594 -10.859594 0.00070426788 0.0003114253 0.0015074194 0.00029395899 -10.859594 0 Loop time of 2.50397 on 1 procs for 380 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8595911518 -10.8595936802 -10.8595936802 Force two-norm initial, final = 0.00862567 4.19688e-06 Force max component initial, final = 0.0053471 3.95568e-06 Final line search alpha, max atom move = 1 3.95568e-06 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2152 | 2.2152 | 2.2152 | 0.0 | 88.47 Neigh | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.04 Comm | 0.075985 | 0.075985 | 0.075985 | 0.0 | 3.03 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.021181 | 0.021181 | 0.021181 | 0.0 | 0.85 Other | | 0.1903 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 44969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44969 -10.860072 -10.860072 -0.6393546 1.8127268 -1.796497 -1.9342936 -10.860072 0 45000 -10.860074 -10.860074 0.00043640953 0.041626376 -0.012871479 -0.027445669 -10.860074 0 45100 -10.860074 -10.860074 0.00036116899 0.00042814364 -0.002107165 0.0027625283 -10.860074 0 45200 -10.860074 -10.860074 0.00053207453 0.0017177945 0.0095257871 -0.0096473581 -10.860074 0 45300 -10.860074 -10.860074 -0.00021208262 0.00013620409 -0.0010424462 0.00026999426 -10.860074 0 45329 -10.860074 -10.860074 8.0191898e-07 -5.1546431e-05 1.325129e-05 4.0700898e-05 -10.860074 0 Loop time of 2.28664 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8600721267 -10.8600744376 -10.8600744376 Force two-norm initial, final = 0.00848539 4.50906e-07 Force max component initial, final = 0.00507568 1.35251e-07 Final line search alpha, max atom move = 0.5 6.76256e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8558 | 1.8558 | 1.8558 | 0.0 | 81.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 6.86 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.017032 | 0.017032 | 0.017032 | 0.0 | 0.74 Other | | 0.2568 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45329 -10.860523 -10.860523 -0.60822422 1.8130882 -1.8219 -1.8158609 -10.860523 0 45400 -10.860525 -10.860525 -0.049358959 -0.011156432 -0.067287873 -0.069632573 -10.860525 0 45500 -10.860525 -10.860525 0.00055588525 -0.0032477069 0.0011286995 0.0037866632 -10.860525 0 45600 -10.860525 -10.860525 0.0019041475 0.0034771711 0.0023238662 -8.8594915e-05 -10.860525 0 45700 -10.860525 -10.860525 -0.0011099431 -0.001250599 -0.0013065203 -0.0007727101 -10.860525 0 45735 -10.860525 -10.860525 -9.6224507e-06 1.9943608e-05 3.0702961e-06 -5.1881256e-05 -10.860525 0 Loop time of 2.64035 on 1 procs for 406 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8605233648 -10.8605254403 -10.8605254403 Force two-norm initial, final = 0.00833211 3.19956e-07 Force max component initial, final = 0.00478065 1.36137e-07 Final line search alpha, max atom move = 0.5 6.80687e-08 Iterations, force evaluations = 406 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3079 | 2.3079 | 2.3079 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07278 | 0.07278 | 0.07278 | 0.0 | 2.76 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.03 Other | | 0.2587 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45735 -10.860941 -10.860941 -0.56718918 1.8219008 -1.8422132 -1.6812551 -10.860941 0 45800 -10.860943 -10.860943 0.028089305 0.028867195 -0.058944607 0.11434533 -10.860943 0 45900 -10.860943 -10.860943 -0.028222244 -0.0034302171 -0.062407433 -0.018829081 -10.860943 0 46000 -10.860943 -10.860943 -0.011469309 -0.017864023 0.0031476338 -0.019691538 -10.860943 0 46100 -10.860943 -10.860943 0.0039157412 -0.0019838115 0.012155683 0.0015753524 -10.860943 0 46200 -10.860943 -10.860943 0.003834893 0.0010351234 0.0084221717 0.0020473837 -10.860943 0 46300 -10.860943 -10.860943 0.003223012 0.0027265663 0.0065772456 0.00036522399 -10.860943 0 46400 -10.860943 -10.860943 0.0014755986 0.0016255701 0.0040625096 -0.0012612839 -10.860943 0 46500 -10.860943 -10.860943 6.937014e-07 -2.8201033e-05 2.6202817e-05 4.0793203e-06 -10.860943 0 46546 -10.860943 -10.860943 0.00019309127 3.3359036e-05 0.00036856279 0.00017735199 -10.860943 0 Loop time of 5.18821 on 1 procs for 811 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 = -10.8609411272 -10.8609429528 -10.8609429528 Force two-norm initial, final = 0.00816987 1.08117e-06 Force max component initial, final = 0.00483386 9.67106e-07 Final line search alpha, max atom move = 1 9.67106e-07 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6403 | 4.6403 | 4.6403 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14741 | 0.14741 | 0.14741 | 0.0 | 2.84 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.03 Other | | 0.3986 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46546 -10.861322 -10.861322 -0.52234617 1.8247081 -1.8592294 -1.5325172 -10.861322 0 46600 -10.861323 -10.861323 -4.3458754e-05 -0.022083755 -0.0021850723 0.024138451 -10.861323 0 46700 -10.861323 -10.861323 0.013223738 0.021957445 0.010285679 0.00742809 -10.861323 0 46800 -10.861323 -10.861323 -0.0005261116 -0.00035615255 -0.00014656459 -0.0010756176 -10.861323 0 46900 -10.861323 -10.861323 -1.1977777e-08 2.3573792e-07 -1.4028701e-07 -1.3138425e-07 -10.861323 0 46901 -10.861323 -10.861323 -1.1977777e-08 2.3573792e-07 -1.4028701e-07 -1.3138425e-07 -10.861323 0 Loop time of 2.2198 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8613216472 -10.8613232197 -10.8613232197 Force two-norm initial, final = 0.00798674 5.16434e-08 Force max component initial, final = 0.00487842 1.51118e-08 Final line search alpha, max atom move = 0.5 7.5559e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9176 | 1.9176 | 1.9176 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073686 | 0.073686 | 0.073686 | 0.0 | 3.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.03 Other | | 0.2277 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46901 -10.861661 -10.861661 -0.4727292 1.8251248 -1.8736618 -1.3696506 -10.861661 0 47000 -10.861662 -10.861662 6.6018016e-05 -0.0055019062 0.0030615067 0.0026384536 -10.861662 0 47100 -10.861662 -10.861662 -0.0028673596 -0.0033743595 -0.0061562377 0.00092851844 -10.861662 0 47200 -10.861662 -10.861662 -0.00057998051 -0.00070995088 -0.0023936346 0.001363644 -10.861662 0 47276 -10.861662 -10.861662 0.00019135185 0.00018711144 0.00015210419 0.00023483993 -10.861662 0 Loop time of 2.43013 on 1 procs for 375 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 = -10.8616611371 -10.8616624581 -10.8616624581 Force two-norm initial, final = 0.00779393 1.05358e-06 Force max component initial, final = 0.0049162 6.16188e-07 Final line search alpha, max atom move = 1 6.16188e-07 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1959 | 2.1959 | 2.1959 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055289 | 0.055289 | 0.055289 | 0.0 | 2.28 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03 Other | | 0.1781 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47276 -10.861956 -10.861956 -0.41066137 1.8400533 -1.8830378 -1.1889996 -10.861956 0 47300 -10.861957 -10.861957 -0.020150642 -0.02224599 -0.027433842 -0.010772095 -10.861957 0 47400 -10.861957 -10.861957 0.011086561 -0.0072166963 0.027878411 0.012597968 -10.861957 0 47500 -10.861957 -10.861957 -0.0026718631 -0.0066464112 0.0018381298 -0.003207308 -10.861957 0 47600 -10.861957 -10.861957 0.0070382182 -0.004599565 0.017267203 0.0084470167 -10.861957 0 47643 -10.861957 -10.861957 2.6075039e-05 2.6608449e-05 2.6758795e-05 2.4857873e-05 -10.861957 0 Loop time of 2.30527 on 1 procs for 367 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8619559034 -10.8619569791 -10.8619569791 Force two-norm initial, final = 0.00761684 3.13057e-07 Force max component initial, final = 0.00494073 7.02119e-08 Final line search alpha, max atom move = 0.5 3.51059e-08 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0039 | 2.0039 | 2.0039 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083404 | 0.083404 | 0.083404 | 0.0 | 3.62 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.2171 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47643 -10.862202 -10.862202 -0.34309432 1.8538058 -1.8889469 -0.99414178 -10.862202 0 47700 -10.862203 -10.862203 0.06272406 0.01042877 -0.0063481943 0.1840916 -10.862203 0 47800 -10.862203 -10.862203 0.011740796 -0.0027838818 0.022878374 0.015127897 -10.862203 0 47900 -10.862203 -10.862203 7.4495548e-05 9.1181017e-05 0.000174034 -4.1728376e-05 -10.862203 0 48000 -10.862203 -10.862203 -2.4625155e-05 -2.5032918e-05 -2.5035062e-05 -2.3807484e-05 -10.862203 0 48081 -10.862203 -10.862203 4.4007282e-07 5.3037122e-07 8.7568702e-08 7.0227853e-07 -10.862203 0 Loop time of 2.83819 on 1 procs for 438 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8622023758 -10.862203227 -10.862203227 Force two-norm initial, final = 0.00744568 2.60797e-09 Force max component initial, final = 0.00495616 1.84263e-09 Final line search alpha, max atom move = 0.5 9.21314e-10 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 4.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.243 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48081 -10.862397 -10.862397 -0.27075028 1.8639957 -1.8910783 -0.78516826 -10.862397 0 48100 -10.862398 -10.862398 0.045381759 0.0064536412 0.11817043 0.011521202 -10.862398 0 48200 -10.862398 -10.862398 -0.03293057 -0.017986773 -0.050570604 -0.030234334 -10.862398 0 48300 -10.862398 -10.862398 0.002029611 0.0028781151 0.0048849561 -0.0016742382 -10.862398 0 48400 -10.862398 -10.862398 0.00058489004 -0.00081365525 0.0011882063 0.0013801191 -10.862398 0 48439 -10.862398 -10.862398 3.7868514e-07 1.8343185e-05 1.652927e-05 -3.37364e-05 -10.862398 0 Loop time of 2.24784 on 1 procs for 358 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8623970795 -10.8623977346 -10.8623977346 Force two-norm initial, final = 0.0072844 2.14451e-07 Force max component initial, final = 0.0049617 8.8516e-08 Final line search alpha, max atom move = 0.5 4.4258e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8965 | 1.8965 | 1.8965 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 3.85 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.93 Other | | 0.2437 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48439 -10.862537 -10.862537 -0.19389882 1.8703339 -1.8893844 -0.56264594 -10.862537 0 48500 -10.862537 -10.862537 0.011013227 0.032572138 -0.032781111 0.033248654 -10.862537 0 48600 -10.862537 -10.862537 -0.010704279 -0.029566053 -0.0013610654 -0.0011857189 -10.862537 0 48700 -10.862537 -10.862537 -0.0059048038 -0.0026678425 -0.0066057301 -0.0084408389 -10.862537 0 48800 -10.862537 -10.862537 8.4951219e-05 0.0036260098 0.0032894795 -0.0066606357 -10.862537 0 48900 -10.862537 -10.862537 -0.00029280698 7.8683678e-06 0.0010608099 -0.0019470992 -10.862537 0 49000 -10.862537 -10.862537 0.0010742629 0.00056847984 0.001433447 0.001220862 -10.862537 0 49100 -10.862537 -10.862537 -0.00045846794 -0.00068835511 -0.0008064332 0.00011938449 -10.862537 0 49148 -10.862537 -10.862537 7.0607116e-07 -6.4005091e-05 6.857718e-05 -2.453876e-06 -10.862537 0 Loop time of 4.55577 on 1 procs for 709 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8625366577 -10.8625371559 -10.8625371559 Force two-norm initial, final = 0.00714222 5.37519e-07 Force max component initial, final = 0.00495721 1.79934e-07 Final line search alpha, max atom move = 0.5 8.99671e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0097 | 4.0097 | 4.0097 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 3.88 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.03 Other | | 0.3676 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49148 -10.862618 -10.862618 -0.11276532 1.8724884 -1.8837883 -0.32699601 -10.862618 0 49200 -10.862618 -10.862618 -0.037442784 -0.0086370565 -0.032656806 -0.071034489 -10.862618 0 49300 -10.862618 -10.862618 -0.0018429914 -0.00044787307 -0.00056531678 -0.0045157842 -10.862618 0 49339 -10.862618 -10.862618 -9.8613315e-05 5.9905311e-07 -7.5472307e-05 -0.00022096669 -10.862618 0 Loop time of 1.20408 on 1 procs for 191 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 = -10.8626179109 -10.8626183024 -10.8626183024 Force two-norm initial, final = 0.007029 7.04371e-07 Force max component initial, final = 0.0049425 5.79752e-07 Final line search alpha, max atom move = 1 5.79752e-07 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99943 | 0.99943 | 0.99943 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047507 | 0.047507 | 0.047507 | 0.0 | 3.95 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.020744 | 0.020744 | 0.020744 | 0.0 | 1.72 Other | | 0.1363 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49339 -10.862638 -10.862638 -0.027697674 1.8705703 -1.8744959 -0.079167367 -10.862638 0 49400 -10.862638 -10.862638 -0.031864033 -0.04552185 -0.040929123 -0.0091411249 -10.862638 0 49500 -10.862638 -10.862638 -0.00023805897 -0.016112889 -0.01946057 0.034859282 -10.862638 0 49600 -10.862638 -10.862638 0.0062466 0.003801087 0.0037284801 0.011210233 -10.862638 0 49659 -10.862638 -10.862638 -0.0002374827 -9.5141468e-05 -0.00010644335 -0.00051086327 -10.862638 0 Loop time of 2.07413 on 1 procs for 320 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 = -10.8626378368 -10.8626381807 -10.8626381807 Force two-norm initial, final = 0.00695651 1.49636e-06 Force max component initial, final = 0.0049181 1.34035e-06 Final line search alpha, max atom move = 1 1.34035e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7869 | 1.7869 | 1.7869 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052948 | 0.052948 | 0.052948 | 0.0 | 2.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.2336 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49659 -10.862606 -10.862606 0.044030737 -1.8785364 1.8836885 0.12694007 -10.862606 0 49700 -10.862607 -10.862607 -0.0060505392 -0.011043794 0.0020257957 -0.0091336196 -10.862607 0 49800 -10.862607 -10.862607 -0.013336738 -0.020277815 -0.0056564797 -0.014075921 -10.862607 0 49900 -10.862607 -10.862607 -0.0061057166 -0.0077092811 -0.0058684074 -0.0047394613 -10.862607 0 50000 -10.862607 -10.862607 -0.0049660975 -0.0042380599 -0.010409585 -0.00025064724 -10.862607 0 50100 -10.862607 -10.862607 -0.0054433831 -0.0096833114 -0.0031716619 -0.003475176 -10.862607 0 50200 -10.862607 -10.862607 0.0042316864 0.005533099 0.0066802641 0.00048169622 -10.862607 0 50300 -10.862607 -10.862607 -0.00059264922 -0.00038211241 -0.0017267723 0.000330937 -10.862607 0 50380 -10.862607 -10.862607 -3.2342752e-05 0.00026863282 0.00041296658 -0.00077862765 -10.862607 0 Loop time of 4.5441 on 1 procs for 721 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 = -10.8626064182 -10.8626067635 -10.8626067635 Force two-norm initial, final = 0.00699325 2.44437e-06 Force max component initial, final = 0.00494221 2.04288e-06 Final line search alpha, max atom move = 1 2.04288e-06 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8291 | 3.8291 | 3.8291 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 2.86 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.48 Other | | 0.5628 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50380 -10.862514 -10.862514 0.12701952 -1.8829111 1.8946742 0.36929546 -10.862514 0 50400 -10.862514 -10.862514 0.13964101 0.034843639 0.17732115 0.20675823 -10.862514 0 50500 -10.862514 -10.862514 -0.0047918504 -0.015813077 0.0031978582 -0.0017603321 -10.862514 0 50600 -10.862514 -10.862514 0.00020612679 -0.0011245936 0.00032041139 0.0014225626 -10.862514 0 50637 -10.862514 -10.862514 0.0003822008 0.0001658225 0.00032267844 0.00065810148 -10.862514 0 Loop time of 1.63951 on 1 procs for 257 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 = -10.862513993 -10.8625143978 -10.8625143978 Force two-norm initial, final = 0.00708319 2.01818e-06 Force max component initial, final = 0.00497104 1.72665e-06 Final line search alpha, max atom move = 1 1.72665e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089149 | 0.089149 | 0.089149 | 0.0 | 5.44 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.03 Other | | 0.1416 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50637 -10.862364 -10.862364 0.20647222 -1.88326 1.9010655 0.60161109 -10.862364 0 50700 -10.862364 -10.862364 0.029673388 0.072763337 0.029655839 -0.013399012 -10.862364 0 50800 -10.862364 -10.862364 -0.0039825495 -0.0089668518 -0.0010444827 -0.0019363139 -10.862364 0 50900 -10.862364 -10.862364 3.9734537e-05 0.0033801717 -0.00037910139 -0.0028818667 -10.862364 0 51000 -10.862364 -10.862364 -7.1315303e-05 -6.8479992e-05 -6.5190438e-05 -8.0275481e-05 -10.862364 0 51002 -10.862364 -10.862364 6.4824277e-05 7.4034929e-06 3.4363585e-05 0.00015270575 -10.862364 0 Loop time of 2.31324 on 1 procs for 365 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.862363579 -10.8623641001 -10.8623641001 Force two-norm initial, final = 0.00720964 5.21701e-07 Force max component initial, final = 0.00498783 4.00653e-07 Final line search alpha, max atom move = 0.5 2.00327e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055285 | 0.055285 | 0.055285 | 0.0 | 2.39 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.021143 | 0.021143 | 0.021143 | 0.0 | 0.91 Other | | 0.2625 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51002 -10.862158 -10.862158 0.28120432 -1.8793109 1.9033234 0.81960049 -10.862158 0 51100 -10.862159 -10.862159 0.0095330675 0.0007560687 0.025056629 0.0027865048 -10.862159 0 51200 -10.862159 -10.862159 0.0025538546 0.0031094837 -0.0010961811 0.0056482612 -10.862159 0 51300 -10.862159 -10.862159 0.00076265835 0.0022039213 0.0026808829 -0.0025968291 -10.862159 0 51400 -10.862159 -10.862159 0.001651938 0.00022164421 0.0030087094 0.0017254604 -10.862159 0 51424 -10.862159 -10.862159 -0.0016937375 -0.0021216339 -0.0011986631 -0.0017609155 -10.862159 0 Loop time of 2.75734 on 1 procs for 422 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 = -10.8621583904 -10.8621590752 -10.8621590752 Force two-norm initial, final = 0.00736069 7.96018e-06 Force max component initial, final = 0.00499379 5.5669e-06 Final line search alpha, max atom move = 1 5.5669e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3743 | 2.3743 | 2.3743 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094539 | 0.094539 | 0.094539 | 0.0 | 3.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.2875 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51424 -10.861902 -10.861902 0.35030329 -1.8731145 1.9007502 1.0232742 -10.861902 0 51500 -10.861903 -10.861903 -0.062237678 -0.090501352 -0.080391501 -0.015820181 -10.861903 0 51600 -10.861903 -10.861903 -0.00052193498 0.0101018 -0.015358549 0.0036909445 -10.861903 0 51700 -10.861903 -10.861903 0.0038436011 0.0093330736 0.0033691543 -0.0011714247 -10.861903 0 51800 -10.861903 -10.861903 -0.0056063759 -0.005067687 -0.0047135871 -0.0070378536 -10.861903 0 51900 -10.861903 -10.861903 -0.00024174668 -0.00040396213 0.00032752574 -0.00064880366 -10.861903 0 52000 -10.861903 -10.861903 5.1188182e-06 -3.6552209e-06 2.8649779e-05 -9.6381033e-06 -10.861903 0 52100 -10.861903 -10.861903 7.8637777e-07 6.8791008e-07 1.1559553e-06 5.1526791e-07 -10.861903 0 52134 -10.861903 -10.861903 -3.4222152e-11 -6.621452e-10 8.3021652e-10 -2.7073778e-10 -10.861903 0 Loop time of 4.57517 on 1 procs for 710 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8619017946 -10.8619026795 -10.8619026795 Force two-norm initial, final = 0.00752816 5.42e-11 Force max component initial, final = 0.00498708 9.49304e-12 Final line search alpha, max atom move = 0.5 4.74652e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9218 | 3.9218 | 3.9218 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 3.27 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.45 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.48 Other | | 0.4614 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52134 -10.861597 -10.861597 0.41850353 -1.8586421 1.8968335 1.2173192 -10.861597 0 52200 -10.861598 -10.861598 -0.018742504 0.055153866 -0.10205499 -0.009326388 -10.861598 0 52300 -10.861598 -10.861598 -0.0032470508 0.0018551 -0.010643099 -0.00095315387 -10.861598 0 52400 -10.861598 -10.861598 -0.0026983658 -0.00037618741 -0.011469963 0.0037510527 -10.861598 0 52500 -10.861598 -10.861598 -0.0002387939 0.00015262893 -0.00024944372 -0.00061956692 -10.861598 0 52600 -10.861598 -10.861598 -5.4726004e-05 4.5634612e-05 -0.00017068801 -3.9124614e-05 -10.861598 0 52700 -10.861598 -10.861598 -6.5216121e-07 -8.3484464e-07 -1.6897956e-06 5.6815657e-07 -10.861598 0 52800 -10.861598 -10.861598 -2.5221342e-09 -3.5096084e-09 -4.2393822e-09 1.8258808e-10 -10.861598 0 52842 -10.861598 -10.861598 -5.4078307e-11 7.3066146e-10 -5.8602107e-10 -3.0687531e-10 -10.861598 0 Loop time of 4.54987 on 1 procs for 708 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 = -10.8615972726 -10.8615983853 -10.8615983853 Force two-norm initial, final = 0.00770385 7.29398e-12 Force max component initial, final = 0.00497686 1.91721e-12 Final line search alpha, max atom move = 1 1.91721e-12 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9292 | 3.9292 | 3.9292 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 1.91 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.48 Other | | 0.5119 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52842 -10.861248 -10.861248 0.478324 -1.847805 1.8876922 1.3950848 -10.861248 0 52900 -10.86125 -10.86125 -0.0010092407 -0.025720818 -0.0058911003 0.028584197 -10.86125 0 53000 -10.86125 -10.86125 -4.4505244e-05 -0.0031512581 0.0027376325 0.00028010978 -10.86125 0 53100 -10.86125 -10.86125 -9.4205131e-05 -0.0003813957 0.0022259855 -0.0021272052 -10.86125 0 53200 -10.86125 -10.86125 9.8627866e-05 0.00017836802 0.00078915569 -0.00067164011 -10.86125 0 53207 -10.86125 -10.86125 4.1528846e-05 6.7253704e-05 6.9078349e-05 -1.1745515e-05 -10.86125 0 Loop time of 2.3077 on 1 procs for 365 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8612483964 -10.8612497544 -10.8612497544 Force two-norm initial, final = 0.00788675 4.13977e-07 Force max component initial, final = 0.00495294 1.81244e-07 Final line search alpha, max atom move = 0.5 9.06219e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9343 | 1.9343 | 1.9343 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074116 | 0.074116 | 0.074116 | 0.0 | 3.21 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.92 Other | | 0.278 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53207 -10.860859 -10.860859 0.52675395 -1.8498965 1.8739976 1.5561607 -10.860859 0 53300 -10.86086 -10.86086 -0.0056805415 -0.051488894 0.017379042 0.017068227 -10.86086 0 53400 -10.86086 -10.86086 -0.0012175628 0.0020784472 -0.0044272745 -0.0013038611 -10.86086 0 53500 -10.86086 -10.86086 -0.00042688827 -0.00015486961 -0.00042282232 -0.00070297287 -10.86086 0 53600 -10.86086 -10.86086 1.3139967e-05 2.2062482e-05 -2.1196257e-06 1.9477046e-05 -10.86086 0 53700 -10.86086 -10.86086 -1.8477397e-06 -1.4123154e-06 -2.2088622e-06 -1.9220415e-06 -10.86086 0 53734 -10.86086 -10.86086 1.7484096e-06 9.5613036e-06 -3.2474612e-06 -1.0686138e-06 -10.86086 0 Loop time of 3.37842 on 1 procs for 527 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 = -10.8608588862 -10.8608604959 -10.8608604959 Force two-norm initial, final = 0.00808359 2.67893e-08 Force max component initial, final = 0.00491709 2.50891e-08 Final line search alpha, max atom move = 1 2.50891e-08 Iterations, force evaluations = 527 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8837 | 2.8837 | 2.8837 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 4.66 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.03 Other | | 0.336 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53734 -10.860433 -10.860433 0.5705744 -1.847713 1.856778 1.7026582 -10.860433 0 53800 -10.860434 -10.860434 -0.039306357 0.040726042 -0.13301834 -0.025626775 -10.860434 0 53900 -10.860434 -10.860434 0.0019470862 0.00076338223 0.0026935358 0.0023843406 -10.860434 0 54000 -10.860434 -10.860434 0.002488643 0.00019620542 0.0043476499 0.0029220739 -10.860434 0 54100 -10.860434 -10.860434 0.00054530956 -0.00052770871 0.00076838492 0.0013952525 -10.860434 0 54181 -10.860434 -10.860434 5.6073239e-06 -2.7947532e-06 -2.1002929e-06 2.1717018e-05 -10.860434 0 Loop time of 2.83356 on 1 procs for 447 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8604325282 -10.8604343893 -10.8604343893 Force two-norm initial, final = 0.00826484 9.55172e-08 Force max component initial, final = 0.00487199 5.69826e-08 Final line search alpha, max atom move = 0.5 2.84913e-08 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4194 | 2.4194 | 2.4194 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 4.21 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.03 Other | | 0.2939 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54181 -10.859973 -10.859973 0.60765695 -1.8435939 1.8360639 1.8305009 -10.859973 0 54200 -10.859975 -10.859975 -0.020563984 0.016617053 0.025510361 -0.10381937 -10.859975 0 54300 -10.859975 -10.859975 -0.011713319 -0.011698664 -0.016991034 -0.0064502594 -10.859975 0 54400 -10.859975 -10.859975 -0.0041034212 -0.0015968755 -0.0062287299 -0.0044846583 -10.859975 0 54500 -10.859975 -10.859975 -0.0012447677 0.0005366123 -0.0012996555 -0.00297126 -10.859975 0 54600 -10.859975 -10.859975 -5.6446424e-06 -0.00011522156 -0.00013088603 0.00022917366 -10.859975 0 54637 -10.859975 -10.859975 -0.00058383517 -0.00076428278 -0.00057563182 -0.0004115909 -10.859975 0 Loop time of 3.01196 on 1 procs for 456 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 = -10.8599730974 -10.8599752003 -10.8599752003 Force two-norm initial, final = 0.00842352 2.7362e-06 Force max component initial, final = 0.00483749 2.00557e-06 Final line search alpha, max atom move = 1 2.00557e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4747 | 2.4747 | 2.4747 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09894 | 0.09894 | 0.09894 | 0.0 | 3.28 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.03 Other | | 0.4373 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54637 -10.859484 -10.859484 0.63356476 -1.8512646 1.8107854 1.9411735 -10.859484 0 54700 -10.859487 -10.859487 -0.0084105366 -0.0098512758 -0.045354844 0.02997451 -10.859487 0 54800 -10.859487 -10.859487 0.0010250267 0.00080834853 0.0014512907 0.00081544092 -10.859487 0 54900 -10.859487 -10.859487 -6.7681428e-05 1.6421319e-05 -5.6976046e-05 -0.00016248956 -10.859487 0 54977 -10.859487 -10.859487 4.7783339e-06 3.5294542e-06 2.7269851e-05 -1.6464304e-05 -10.859487 0 Loop time of 2.12494 on 1 procs for 340 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 = -10.8594843843 -10.8594867139 -10.8594867139 Force two-norm initial, final = 0.00857609 8.48438e-08 Force max component initial, final = 0.00509363 7.15549e-08 Final line search alpha, max atom move = 1 7.15549e-08 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.764 | 1.764 | 1.764 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074379 | 0.074379 | 0.074379 | 0.0 | 3.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.03 Other | | 0.2857 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54977 -10.85897 -10.85897 0.65588559 -1.8555612 1.7837793 2.0394387 -10.85897 0 55000 -10.858973 -10.858973 0.11400903 0.2235294 0.17902204 -0.06052435 -10.858973 0 55100 -10.858973 -10.858973 0.02702639 0.0044686411 0.015078345 0.061532184 -10.858973 0 55200 -10.858973 -10.858973 -0.0017880396 -0.0034161584 -0.003486448 0.0015384876 -10.858973 0 55300 -10.858973 -10.858973 -0.0016574218 -0.00093078673 -0.00075915232 -0.0032823263 -10.858973 0 55400 -10.858973 -10.858973 -0.0005670669 -0.00096023319 -0.00056000704 -0.00018096048 -10.858973 0 55500 -10.858973 -10.858973 -1.3594695e-05 -1.5907691e-05 -1.0365644e-05 -1.4510751e-05 -10.858973 0 55575 -10.858973 -10.858973 -1.1394935e-05 -1.3619713e-05 -2.4301147e-06 -1.8134978e-05 -10.858973 0 Loop time of 3.84558 on 1 procs for 598 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 = -10.8589701946 -10.8589727334 -10.8589727334 Force two-norm initial, final = 0.00870814 5.99212e-08 Force max component initial, final = 0.00535159 4.75865e-08 Final line search alpha, max atom move = 1 4.75865e-08 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4014 | 3.4014 | 3.4014 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041789 | 0.041789 | 0.041789 | 0.0 | 1.09 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.03 Other | | 0.4009 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55575 -10.858434 -10.858434 0.67584835 -1.8518714 1.7538785 2.125538 -10.858434 0 55600 -10.858437 -10.858437 0.073711871 0.082401849 0.095773002 0.042960763 -10.858437 0 55700 -10.858437 -10.858437 -0.0014786166 -0.0030849185 -0.0028222238 0.0014712925 -10.858437 0 55800 -10.858437 -10.858437 2.9508818e-05 -0.00014775332 0.00037514468 -0.00013886491 -10.858437 0 55900 -10.858437 -10.858437 5.0112378e-07 4.6515602e-07 6.2227684e-07 4.1593849e-07 -10.858437 0 55923 -10.858437 -10.858437 -7.6929901e-06 -1.4765356e-05 -2.7508821e-06 -5.5627323e-06 -10.858437 0 Loop time of 2.24045 on 1 procs for 348 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8584342234 -10.8584369527 -10.8584369527 Force two-norm initial, final = 0.00880989 4.21289e-08 Force max component initial, final = 0.00557764 3.87485e-08 Final line search alpha, max atom move = 1 3.87485e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9543 | 1.9543 | 1.9543 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 4.74 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.03 Other | | 0.1791 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55923 -10.85788 -10.85788 0.69397544 -1.8400572 1.7218894 2.2000941 -10.85788 0 56000 -10.857883 -10.857883 -0.075740369 -0.15921412 -0.14240267 0.07439568 -10.857883 0 56100 -10.857883 -10.857883 0.0049840474 0.00094035666 0.0011943209 0.012817465 -10.857883 0 56200 -10.857883 -10.857883 0.001247137 0.0018639016 0.0016349571 0.00024255214 -10.857883 0 56278 -10.857883 -10.857883 2.6051644e-07 6.6130376e-06 -6.8637381e-06 1.0322499e-06 -10.857883 0 Loop time of 2.2567 on 1 procs for 355 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8578800323 -10.8578829302 -10.8578829302 Force two-norm initial, final = 0.00888202 3.23809e-07 Force max component initial, final = 0.00577341 8.14061e-08 Final line search alpha, max atom move = 0.5 4.0703e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0041 | 2.0041 | 2.0041 | 0.0 | 88.80 Neigh | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.09 Comm | 0.096137 | 0.096137 | 0.096137 | 0.0 | 4.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.03 Other | | 0.1536 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56278 -10.857311 -10.857311 0.71017317 -1.8207507 1.6879237 2.2633465 -10.857311 0 56300 -10.857314 -10.857314 0.40486519 0.43518821 0.10667934 0.67272801 -10.857314 0 56400 -10.857314 -10.857314 0.0030463803 0.02270491 -0.03486027 0.021294501 -10.857314 0 56500 -10.857314 -10.857314 0.0030563492 0.00097777677 0.0035568544 0.0046344165 -10.857314 0 56600 -10.857314 -10.857314 0.00057388082 0.00024853489 0.00099887196 0.00047423562 -10.857314 0 56633 -10.857314 -10.857314 -6.2355302e-08 -5.9610697e-07 3.5332434e-06 -3.1242023e-06 -10.857314 0 Loop time of 2.26246 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8573110373 -10.8573140794 -10.8573140794 Force two-norm initial, final = 0.008925 2.7366e-07 Force max component initial, final = 0.00593954 5.48291e-08 Final line search alpha, max atom move = 0.5 2.74145e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7523 | 1.7523 | 1.7523 | 0.0 | 77.45 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.05 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 7.70 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.03 Other | | 0.334 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56633 -10.85673 -10.85673 0.72417595 -1.7947839 1.6521151 2.3151968 -10.85673 0 56700 -10.856734 -10.856734 -0.04007245 0.0918033 0.051118385 -0.26313903 -10.856734 0 56800 -10.856734 -10.856734 -0.0016596655 -0.0031501857 -0.0078432551 0.0060144442 -10.856734 0 56900 -10.856734 -10.856734 -0.00025492367 -0.00063822456 0.00034124074 -0.0004677872 -10.856734 0 56992 -10.856734 -10.856734 2.4012136e-07 6.2497822e-06 -7.906167e-06 2.3767489e-06 -10.856734 0 Loop time of 2.36037 on 1 procs for 359 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8567304987 -10.8567336604 -10.8567336604 Force two-norm initial, final = 0.00893921 2.57472e-07 Force max component initial, final = 0.00607575 4.3944e-08 Final line search alpha, max atom move = 0.5 2.1972e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9591 | 1.9591 | 1.9591 | 0.0 | 83.00 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.05 Comm | 0.034131 | 0.034131 | 0.034131 | 0.0 | 1.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.3652 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56992 -10.856142 -10.856142 0.7317416 -1.7667577 1.6138367 2.3481458 -10.856142 0 57000 -10.856144 -10.856144 -0.12133849 -0.54141238 0.78342705 -0.60603015 -10.856144 0 57100 -10.856145 -10.856145 0.094908964 0.010638329 0.096575257 0.17751331 -10.856145 0 57200 -10.856145 -10.856145 -9.6036667e-05 0.0018050706 0.0020027976 -0.0040959782 -10.856145 0 57300 -10.856145 -10.856145 -0.00015789561 -0.00020569814 -0.00037333166 0.00010534297 -10.856145 0 57342 -10.856145 -10.856145 -3.5046959e-05 -0.000325882 -8.1839337e-05 0.00030258046 -10.856145 0 Loop time of 2.23488 on 1 procs for 350 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 = -10.8561415144 -10.8561447572 -10.8561447572 Force two-norm initial, final = 0.00891551 1.1976e-06 Force max component initial, final = 0.00616237 8.55287e-07 Final line search alpha, max atom move = 1 8.55287e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9283 | 1.9283 | 1.9283 | 0.0 | 86.28 Neigh | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.96 Comm | 0.073691 | 0.073691 | 0.073691 | 0.0 | 3.30 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.2107 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57342 -10.855547 -10.855547 0.73525545 -1.7356373 1.5736806 2.367723 -10.855547 0 57400 -10.85555 -10.85555 -0.063514117 0.016157742 0.0089540067 -0.2156541 -10.85555 0 57500 -10.85555 -10.85555 0.00024161452 -0.0076985961 0.012447937 -0.0040244978 -10.85555 0 57600 -10.85555 -10.85555 0.0049804179 -0.00026659076 0.011087606 0.004120238 -10.85555 0 57695 -10.85555 -10.85555 0.00016815807 -0.00034738481 -0.00083005725 0.0016819163 -10.85555 0 Loop time of 2.36011 on 1 procs for 353 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 = -10.8555470014 -10.8555502966 -10.8555502966 Force two-norm initial, final = 0.00886218 5.09235e-06 Force max component initial, final = 0.0062139 4.414e-06 Final line search alpha, max atom move = 1 4.414e-06 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9653 | 1.9653 | 1.9653 | 0.0 | 83.27 Neigh | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.92 Comm | 0.092529 | 0.092529 | 0.092529 | 0.0 | 3.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.06 Other | | 0.2791 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57695 -10.85495 -10.85495 0.73758409 -1.6984566 1.5315889 2.3796199 -10.85495 0 57700 -10.854952 -10.854952 -0.034517959 -0.72193844 0.89003221 -0.27164765 -10.854952 0 57800 -10.854953 -10.854953 -0.053696829 -0.086424823 0.021791708 -0.096457372 -10.854953 0 57900 -10.854953 -10.854953 -0.010398814 -0.013563968 -0.010857792 -0.0067746811 -10.854953 0 58000 -10.854953 -10.854953 -0.0095469181 -0.004264181 -0.019026357 -0.0053502163 -10.854953 0 58100 -10.854953 -10.854953 0.00023333787 -0.0008940305 0.00042737912 0.001166665 -10.854953 0 58200 -10.854953 -10.854953 3.477414e-05 3.086105e-05 0.0004365727 -0.00036311133 -10.854953 0 58300 -10.854953 -10.854953 -1.0465688e-05 -3.3771335e-05 -1.000949e-05 1.2383761e-05 -10.854953 0 58400 -10.854953 -10.854953 3.6467765e-10 -1.6345886e-09 1.3232723e-09 1.4053492e-09 -10.854953 0 58401 -10.854953 -10.854953 3.6467765e-10 -1.6345886e-09 1.3232723e-09 1.4053492e-09 -10.854953 0 Loop time of 4.57337 on 1 procs for 706 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8549497304 -10.8549530503 -10.8549530503 Force two-norm initial, final = 0.00878516 3.14337e-10 Force max component initial, final = 0.00624528 7.36512e-11 Final line search alpha, max atom move = 0.5 3.68256e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9722 | 3.9722 | 3.9722 | 0.0 | 86.85 Neigh | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.02 Comm | 0.14802 | 0.14802 | 0.14802 | 0.0 | 3.24 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.03 Other | | 0.4503 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58401 -10.854352 -10.854352 0.73810943 -1.6557103 1.4899542 2.3800843 -10.854352 0 58500 -10.854356 -10.854356 -0.024909596 -0.014410776 -0.027808408 -0.032509605 -10.854356 0 58600 -10.854356 -10.854356 0.00050163373 0.00024616413 0.0007943867 0.00046435036 -10.854356 0 58700 -10.854356 -10.854356 -6.2624128e-05 0.00019652901 -0.00044446678 6.0065385e-05 -10.854356 0 58756 -10.854356 -10.854356 -3.0697999e-08 1.3335981e-07 -1.4798742e-09 -2.2397393e-07 -10.854356 0 Loop time of 2.24225 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8543523024 -10.8543556271 -10.8543556271 Force two-norm initial, final = 0.00868067 7.54317e-08 Force max component initial, final = 0.00624666 1.65997e-08 Final line search alpha, max atom move = 0.5 8.29987e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8963 | 1.8963 | 1.8963 | 0.0 | 84.57 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.06 Comm | 0.074544 | 0.074544 | 0.074544 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.2693 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58756 -10.853757 -10.853757 0.73734861 -1.6086179 1.4464666 2.3741971 -10.853757 0 58800 -10.85376 -10.85376 0.12382162 0.22666752 -0.038414926 0.18321227 -10.85376 0 58900 -10.85376 -10.85376 -0.0023676967 -0.0043615115 -0.0019988622 -0.00074271624 -10.85376 0 59000 -10.85376 -10.85376 0.00027318164 0.00013492923 0.00050034272 0.00018427298 -10.85376 0 59100 -10.85376 -10.85376 -5.3136959e-05 -6.3158125e-05 -1.3174259e-05 -8.3078492e-05 -10.85376 0 59200 -10.85376 -10.85376 -2.6505448e-07 2.3489222e-07 -6.058839e-07 -4.2417175e-07 -10.85376 0 59210 -10.85376 -10.85376 -8.0605984e-07 -2.1736032e-06 1.1877722e-06 -1.4323485e-06 -10.85376 0 Loop time of 2.96961 on 1 procs for 454 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8537571709 -10.8537604759 -10.8537604759 Force two-norm initial, final = 0.00855692 7.77501e-09 Force max component initial, final = 0.00623137 5.70523e-09 Final line search alpha, max atom move = 1 5.70523e-09 Iterations, force evaluations = 454 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5089 | 2.5089 | 2.5089 | 0.0 | 84.49 Neigh | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.04 Comm | 0.090088 | 0.090088 | 0.090088 | 0.0 | 3.03 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.03 Other | | 0.3683 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59210 -10.853167 -10.853167 0.7351327 -1.5573376 1.4020779 2.3606578 -10.853167 0 59300 -10.85317 -10.85317 0.015834705 -0.043263067 0.018748215 0.072018967 -10.85317 0 59400 -10.85317 -10.85317 -0.022564736 0.0033758821 -0.011124339 -0.05994575 -10.85317 0 59500 -10.85317 -10.85317 0.015718679 0.012351819 0.0079203187 0.026883901 -10.85317 0 59600 -10.85317 -10.85317 0.0091998321 0.014228138 0.012659678 0.00071168033 -10.85317 0 59700 -10.85317 -10.85317 1.5722417e-05 8.564763e-05 -6.4248601e-05 2.5768223e-05 -10.85317 0 59784 -10.85317 -10.85317 6.3421481e-07 -2.6123828e-08 -1.6164928e-07 2.0904175e-06 -10.85317 0 Loop time of 3.65333 on 1 procs for 574 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 = -10.8531666243 -10.8531698876 -10.8531698876 Force two-norm initial, final = 0.00841266 8.42802e-09 Force max component initial, final = 0.00619599 5.48662e-09 Final line search alpha, max atom move = 1 5.48662e-09 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0635 | 3.0635 | 3.0635 | 0.0 | 83.85 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.03 Comm | 0.084359 | 0.084359 | 0.084359 | 0.0 | 2.31 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.59 Other | | 0.4826 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59784 -10.852583 -10.852583 0.72970562 -1.5036715 1.3565896 2.3361987 -10.852583 0 59800 -10.852586 -10.852586 0.0050387381 -0.011819115 -0.017786876 0.044722205 -10.852586 0 59900 -10.852586 -10.852586 -0.019560306 -0.039033865 -0.071441016 0.051793962 -10.852586 0 60000 -10.852586 -10.852586 0.0097571959 0.026296787 0.0051545672 -0.0021797668 -10.852586 0 60100 -10.852586 -10.852586 -0.0020296001 -0.004005482 0.00071225974 -0.0027955781 -10.852586 0 60200 -10.852586 -10.852586 -0.00015826555 -0.00012493051 -0.00019066312 -0.00015920302 -10.852586 0 60300 -10.852586 -10.852586 1.9745407e-06 2.6893759e-06 7.9953511e-08 3.1542925e-06 -10.852586 0 60400 -10.852586 -10.852586 1.4342502e-09 2.390193e-08 6.8067887e-09 -2.6405968e-08 -10.852586 0 60486 -10.852586 -10.852586 -4.0485601e-10 -4.8257239e-10 -3.1497987e-10 -4.1701578e-10 -10.852586 0 Loop time of 4.46079 on 1 procs for 702 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 = -10.8525827871 -10.852585983 -10.852585983 Force two-norm initial, final = 0.00824331 3.76353e-12 Force max component initial, final = 0.00613195 1.26671e-12 Final line search alpha, max atom move = 1 1.26671e-12 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8593 | 3.8593 | 3.8593 | 0.0 | 86.52 Neigh | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.48 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 2.86 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 0.05 Other | | 0.4503 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60486 -10.852008 -10.852008 0.72213016 -1.4473624 1.3103253 2.3034276 -10.852008 0 60500 -10.85201 -10.85201 -0.5725577 -0.48469525 -0.24682888 -0.98614896 -10.85201 0 60600 -10.852011 -10.852011 -0.011785209 -0.019299954 -0.021132906 0.005077233 -10.852011 0 60689 -10.852011 -10.852011 0.00075030267 0.00072780669 -2.7691238e-05 0.0015507926 -10.852011 0 Loop time of 1.39009 on 1 procs for 203 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8520075967 -10.8520107053 -10.8520107053 Force two-norm initial, final = 0.00805376 4.73329e-06 Force max component initial, final = 0.00604609 4.07051e-06 Final line search alpha, max atom move = 1 4.07051e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 90.38 Neigh | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.08 Comm | 0.0293 | 0.0293 | 0.0293 | 0.0 | 2.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.03 Other | | 0.1029 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60689 -10.851443 -10.851443 0.71411894 -1.3874021 1.2635041 2.2662548 -10.851443 0 60700 -10.851445 -10.851445 -0.018418905 0.0355983 -0.051974961 -0.038880052 -10.851445 0 60800 -10.851446 -10.851446 0.0029155983 0.0034506003 0.00027592951 0.0050202652 -10.851446 0 60900 -10.851446 -10.851446 0.00027973696 -6.808905e-06 0.0002932426 0.00055277719 -10.851446 0 60979 -10.851446 -10.851446 -1.7888329e-05 -1.7382713e-05 6.1298698e-07 -3.6895262e-05 -10.851446 0 Loop time of 1.86205 on 1 procs for 290 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 = -10.8514428424 -10.8514458539 -10.8514458539 Force two-norm initial, final = 0.00785075 1.31648e-07 Force max component initial, final = 0.00594867 9.68449e-08 Final line search alpha, max atom move = 1 9.68449e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5797 | 1.5797 | 1.5797 | 0.0 | 84.84 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.06 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 6.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.020947 | 0.020947 | 0.020947 | 0.0 | 1.12 Other | | 0.1479 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60979 -10.85089 -10.85089 0.7033603 -1.3263622 1.2162267 2.2202164 -10.85089 0 61000 -10.850893 -10.850893 0.007144875 0.028235245 0.030044858 -0.036845478 -10.850893 0 61100 -10.850893 -10.850893 0.00081026527 0.00069273211 0.0011185189 0.00061954484 -10.850893 0 61185 -10.850893 -10.850893 1.163783e-05 -6.0197097e-06 1.9324389e-05 2.1608812e-05 -10.850893 0 Loop time of 1.32174 on 1 procs for 206 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8508902045 -10.8508930938 -10.8508930938 Force two-norm initial, final = 0.00762835 1.8379e-07 Force max component initial, final = 0.00582797 5.67216e-08 Final line search alpha, max atom move = 0.5 2.83608e-08 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 88.25 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.08 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 2.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.03 Other | | 0.1258 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61185 -10.850351 -10.850351 0.69218298 -1.2624506 1.1685362 2.1704634 -10.850351 0 61200 -10.850354 -10.850354 0.046814021 0.037112666 0.056071683 0.047257714 -10.850354 0 61300 -10.850354 -10.850354 0.00036074257 0.00055523257 0.00051510665 1.1888494e-05 -10.850354 0 61369 -10.850354 -10.850354 4.6069482e-06 -0.00013621084 3.8165179e-05 0.00011186651 -10.850354 0 Loop time of 1.22616 on 1 procs for 184 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8503512002 -10.8503539609 -10.8503539609 Force two-norm initial, final = 0.00739492 6.6806e-07 Force max component initial, final = 0.00569751 3.57574e-07 Final line search alpha, max atom move = 1 3.57574e-07 Iterations, force evaluations = 184 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 81.64 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.09 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 1.90 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.03 Other | | 0.2003 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 61369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61369 -10.849827 -10.849827 0.67974044 -1.1969347 1.1204912 2.1156648 -10.849827 0 61400 -10.84983 -10.84983 -0.14527634 0.13688758 -0.14815629 -0.4245603 -10.84983 0 61500 -10.84983 -10.84983 -5.3411419e-05 0.00068680137 -0.00093271812 8.5682497e-05 -10.84983 0 61600 -10.84983 -10.84983 6.6835395e-05 2.6606832e-05 -0.00022876642 0.00040266578 -10.84983 0 61673 -10.84983 -10.84983 0.00015399953 0.00011251758 -6.3199421e-05 0.00041268044 -10.84983 0 Loop time of 1.95389 on 1 procs for 304 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 = -10.8498272457 -10.8498298686 -10.8498298686 Force two-norm initial, final = 0.00714929 1.13668e-06 Force max component initial, final = 0.0055538 1.08331e-06 Final line search alpha, max atom move = 1 1.08331e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6901 | 1.6901 | 1.6901 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088769 | 0.088769 | 0.088769 | 0.0 | 4.54 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.03 Other | | 0.1743 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61673 -10.84932 -10.84932 0.66621265 -1.1296584 1.0720208 2.0562755 -10.84932 0 61700 -10.849322 -10.849322 -0.031510671 -0.32330651 -0.015804451 0.24457895 -10.849322 0 61800 -10.849322 -10.849322 -0.0017735599 -0.0026247332 0.0011644108 -0.0038603573 -10.849322 0 61900 -10.849322 -10.849322 0.00011056533 0.0001758745 0.0013406282 -0.0011848067 -10.849322 0 62000 -10.849322 -10.849322 4.4905488e-06 2.9808378e-06 7.7830662e-06 2.7077425e-06 -10.849322 0 62041 -10.849322 -10.849322 1.1945748e-06 7.450415e-07 2.0077224e-06 8.3096038e-07 -10.849322 0 Loop time of 2.30577 on 1 procs for 368 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 = -10.8493196375 -10.8493221132 -10.8493221132 Force two-norm initial, final = 0.00689215 6.07443e-09 Force max component initial, final = 0.00539803 5.27063e-09 Final line search alpha, max atom move = 1 5.27063e-09 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086763 | 0.086763 | 0.086763 | 0.0 | 3.76 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.3073 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62041 -10.84883 -10.84883 0.65112971 -1.0617207 1.0234632 1.9916467 -10.84883 0 62100 -10.848832 -10.848832 0.036855107 0.029399035 0.048483635 0.03268265 -10.848832 0 62200 -10.848832 -10.848832 -0.0083379774 0.0033076718 -0.0089758169 -0.019345787 -10.848832 0 62300 -10.848832 -10.848832 -0.008995052 -0.011899756 -0.0055694472 -0.0095159527 -10.848832 0 62400 -10.848832 -10.848832 0.006771166 0.007234713 0.0074989691 0.005579816 -10.848832 0 62500 -10.848832 -10.848832 -0.00017052674 -0.00021732595 -0.00017210481 -0.00012214946 -10.848832 0 62542 -10.848832 -10.848832 9.7047517e-05 0.00027462094 0.00011521804 -9.869643e-05 -10.848832 0 Loop time of 3.48067 on 1 procs for 501 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8488295579 -10.8488318806 -10.8488318806 Force two-norm initial, final = 0.00662375 8.24605e-07 Force max component initial, final = 0.0052285 7.2097e-07 Final line search alpha, max atom move = 1 7.2097e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0641 | 3.0641 | 3.0641 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054753 | 0.054753 | 0.054753 | 0.0 | 1.57 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.03 Other | | 0.3607 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62542 -10.848358 -10.848358 0.63502419 -0.99271892 0.97473907 1.9230524 -10.848358 0 62600 -10.84836 -10.84836 0.0077393783 -0.012400562 0.013338997 0.022279701 -10.84836 0 62700 -10.84836 -10.84836 -0.00093748955 0.0010498967 -0.0014090493 -0.002453316 -10.84836 0 62800 -10.84836 -10.84836 -2.414089e-05 -0.00029164598 -5.6422416e-05 0.00027564573 -10.84836 0 62900 -10.84836 -10.84836 1.3285118e-05 0.0001173909 -4.3627721e-05 -3.3907825e-05 -10.84836 0 62977 -10.84836 -10.84836 -0.00060924011 -0.00074588265 -0.00047459041 -0.00060724728 -10.84836 0 Loop time of 2.61984 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8483580872 -10.8483602519 -10.8483602519 Force two-norm initial, final = 0.00634616 2.83645e-06 Force max component initial, final = 0.00504854 1.95823e-06 Final line search alpha, max atom move = 1 1.95823e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3076 | 2.3076 | 2.3076 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052244 | 0.052244 | 0.052244 | 0.0 | 1.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.81 Other | | 0.2387 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62977 -10.847906 -10.847906 0.61682398 -0.92466757 0.92513239 1.8500071 -10.847906 0 63000 -10.847908 -10.847908 -0.044006864 0.15492099 0.1837654 -0.47070698 -10.847908 0 63100 -10.847908 -10.847908 -0.0054301312 -0.0063055476 -0.010220052 0.00023520573 -10.847908 0 63200 -10.847908 -10.847908 0.0001290525 -0.0013943822 0.0030154308 -0.0012338911 -10.847908 0 63300 -10.847908 -10.847908 0.001338831 -0.0013815705 0.00093548422 0.0044625793 -10.847908 0 63400 -10.847908 -10.847908 3.2412941e-05 8.4689459e-05 7.7389191e-05 -6.4839829e-05 -10.847908 0 63500 -10.847908 -10.847908 -3.5320967e-05 -8.5359219e-05 2.7378111e-05 -4.7981794e-05 -10.847908 0 63600 -10.847908 -10.847908 -6.1737839e-05 -0.00055213213 0.00048475547 -0.00011783686 -10.847908 0 63683 -10.847908 -10.847908 -1.5073849e-07 1.2123906e-07 3.0556291e-07 -8.7901745e-07 -10.847908 0 Loop time of 4.19707 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8479062067 -10.8479082099 -10.8479082099 Force two-norm initial, final = 0.00605978 6.82448e-08 Force max component initial, final = 0.00485689 1.60168e-08 Final line search alpha, max atom move = 0.5 8.00842e-09 Iterations, force evaluations = 706 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6631 | 3.6631 | 3.6631 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 3.51 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.3851 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63683 -10.847475 -10.847475 0.59863484 -0.85483102 0.87645181 1.7742837 -10.847475 0 63700 -10.847476 -10.847476 0.018711661 0.34952051 -0.51502584 0.22164031 -10.847476 0 63800 -10.847477 -10.847477 0.015238234 -0.04935136 0.031121734 0.06394433 -10.847477 0 63900 -10.847477 -10.847477 0.0019312693 -0.0073620059 0.012268312 0.00088750222 -10.847477 0 64000 -10.847477 -10.847477 0.0010272514 0.0023977053 0.0058872028 -0.0052031538 -10.847477 0 64100 -10.847477 -10.847477 -0.0017370731 -0.0019206 -0.001827576 -0.0014630433 -10.847477 0 64200 -10.847477 -10.847477 -0.00016525472 -0.00014353485 -0.00015370998 -0.00019851933 -10.847477 0 64230 -10.847477 -10.847477 3.0215585e-07 5.9507879e-07 3.8682107e-07 -7.5432304e-08 -10.847477 0 Loop time of 3.27786 on 1 procs for 547 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 = -10.8474748039 -10.8474766449 -10.8474766449 Force two-norm initial, final = 0.00576733 4.04004e-09 Force max component initial, final = 0.00465819 1.56237e-09 Final line search alpha, max atom move = 1 1.56237e-09 Iterations, force evaluations = 547 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9296 | 2.9296 | 2.9296 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07651 | 0.07651 | 0.07651 | 0.0 | 2.33 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.03 Other | | 0.2705 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64230 -10.847065 -10.847065 0.57857995 -0.78602572 0.82723906 1.6945265 -10.847065 0 64300 -10.847066 -10.847066 -0.005166382 0.0021533214 0.004494651 -0.022147118 -10.847066 0 64400 -10.847066 -10.847066 0.0040020831 -0.00019860838 -0.0010671347 0.013271992 -10.847066 0 64500 -10.847066 -10.847066 -0.0011839092 -0.00052657489 -0.0013147713 -0.0017103813 -10.847066 0 64575 -10.847066 -10.847066 -7.8933953e-05 -7.2741314e-05 0.00022561576 -0.0003896763 -10.847066 0 Loop time of 2.09988 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8470646823 -10.8470663608 -10.8470663608 Force two-norm initial, final = 0.00546739 1.71482e-06 Force max component initial, final = 0.00444889 1.02307e-06 Final line search alpha, max atom move = 1 1.02307e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8496 | 1.8496 | 1.8496 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 2.92 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.03 Other | | 0.1883 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64575 -10.846677 -10.846677 0.55716149 -0.71788854 0.77821824 1.6111548 -10.846677 0 64600 -10.846678 -10.846678 0.11244288 0.049030262 0.1771576 0.11114077 -10.846678 0 64700 -10.846678 -10.846678 -0.0013151963 -0.0072386816 0.019837497 -0.016544405 -10.846678 0 64800 -10.846678 -10.846678 -0.0014775657 -0.001859432 -0.0021959641 -0.00037730106 -10.846678 0 64900 -10.846678 -10.846678 0.00024955832 7.6437349e-06 -9.7533502e-05 0.00083856473 -10.846678 0 64989 -10.846678 -10.846678 1.2574171e-05 1.1583882e-05 1.3540048e-05 1.2598582e-05 -10.846678 0 Loop time of 2.49517 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8466765631 -10.8466780804 -10.8466780804 Force two-norm initial, final = 0.00516113 8.59635e-08 Force max component initial, final = 0.00423009 3.55499e-08 Final line search alpha, max atom move = 0.5 1.77749e-08 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1534 | 2.1534 | 2.1534 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096266 | 0.096266 | 0.096266 | 0.0 | 3.86 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.021174 | 0.021174 | 0.021174 | 0.0 | 0.85 Other | | 0.2242 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64989 -10.846311 -10.846311 0.53451265 -0.65049921 0.72867943 1.5253577 -10.846311 0 65000 -10.846312 -10.846312 -0.097827343 -0.14746352 -0.28643139 0.14041288 -10.846312 0 65100 -10.846312 -10.846312 0.0003957323 -0.0010930782 -0.0059489305 0.0082292055 -10.846312 0 65200 -10.846312 -10.846312 0.001000169 0.0038708062 0.001017682 -0.0018879813 -10.846312 0 65300 -10.846312 -10.846312 -0.00048785209 -0.0005396826 -0.00094896778 2.5094121e-05 -10.846312 0 65400 -10.846312 -10.846312 -5.3999932e-05 -0.00022316351 -3.499376e-05 9.6157475e-05 -10.846312 0 65456 -10.846312 -10.846312 -4.210362e-06 -2.0962473e-05 1.1142268e-05 -2.8108818e-06 -10.846312 0 Loop time of 2.82272 on 1 procs for 467 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 = -10.8463110925 -10.8463124517 -10.8463124517 Force two-norm initial, final = 0.00485051 6.89826e-08 Force max component initial, final = 0.00400491 5.50399e-08 Final line search alpha, max atom move = 1 5.50399e-08 Iterations, force evaluations = 467 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3675 | 2.3675 | 2.3675 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19204 | 0.19204 | 0.19204 | 0.0 | 6.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.03 Other | | 0.2621 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65456 -10.845969 -10.845969 0.51030027 -0.58442589 0.67926793 1.4360588 -10.845969 0 65500 -10.84597 -10.84597 -0.03838405 -0.076067227 0.028392821 -0.067477745 -10.84597 0 65600 -10.84597 -10.84597 0.0090119266 0.013565305 0.0019817451 0.011488729 -10.84597 0 65700 -10.84597 -10.84597 -6.1390378e-05 -8.2709361e-05 -4.0428138e-05 -6.1033634e-05 -10.84597 0 65800 -10.84597 -10.84597 5.747585e-07 7.5381364e-07 5.2891236e-07 4.4154949e-07 -10.84597 0 65811 -10.84597 -10.84597 -4.5423404e-11 5.1421567e-09 -9.121168e-09 3.8427411e-09 -10.84597 0 Loop time of 2.14324 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8459688479 -10.8459700527 -10.8459700527 Force two-norm initial, final = 0.0045343 7.59984e-10 Force max component initial, final = 0.00377053 1.59749e-10 Final line search alpha, max atom move = 0.5 7.98745e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8956 | 1.8956 | 1.8956 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 0.59 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.98 Other | | 0.2138 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65811 -10.84565 -10.84565 0.48461001 -0.51978519 0.62977135 1.3438439 -10.84565 0 65900 -10.845651 -10.845651 -0.047991364 -0.033512167 -0.096194174 -0.01426775 -10.845651 0 66000 -10.845651 -10.845651 0.00015039813 0.0010612852 0.00052769254 -0.0011377834 -10.845651 0 66100 -10.845651 -10.845651 0.00124286 0.0015787432 0.00057016917 0.0015796675 -10.845651 0 66200 -10.845651 -10.845651 7.5767722e-05 0.00019346989 -0.00023896604 0.00027279932 -10.845651 0 66300 -10.845651 -10.845651 -3.9356743e-05 -5.8189357e-05 5.3050695e-05 -0.00011293157 -10.845651 0 66400 -10.845651 -10.845651 1.5193792e-06 1.5009945e-06 -3.3318732e-07 3.3903305e-06 -10.845651 0 66500 -10.845651 -10.845651 -4.2965149e-09 -2.4367549e-09 -4.3858368e-09 -6.0669531e-09 -10.845651 0 66529 -10.845651 -10.845651 -7.5039059e-10 -4.7104255e-10 -8.1741518e-10 -9.6271403e-10 -10.845651 0 Loop time of 4.31635 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8456503419 -10.8456513976 -10.8456513976 Force two-norm initial, final = 0.00421363 3.64704e-12 Force max component initial, final = 0.00352847 2.52775e-12 Final line search alpha, max atom move = 1 2.52775e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7305 | 3.7305 | 3.7305 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 2.39 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.03 Other | | 0.4811 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66529 -10.845356 -10.845356 0.45736909 -0.45693192 0.58021085 1.2488283 -10.845356 0 66600 -10.845357 -10.845357 -0.007875522 -0.029245243 0.01878136 -0.013162683 -10.845357 0 66700 -10.845357 -10.845357 -0.0036184466 -0.0046349209 -0.0032496005 -0.0029708184 -10.845357 0 66771 -10.845357 -10.845357 0.00036199223 0.00045563155 0.00020093906 0.00042940608 -10.845357 0 Loop time of 1.4635 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8453560286 -10.8453569414 -10.8453569414 Force two-norm initial, final = 0.00388903 1.90899e-06 Force max component initial, final = 0.00327905 1.19638e-06 Final line search alpha, max atom move = 1 1.19638e-06 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02902 | 0.02902 | 0.02902 | 0.0 | 1.98 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.03 Other | | 0.1077 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66771 -10.845086 -10.845086 0.42889206 -0.39566364 0.5307727 1.1515671 -10.845086 0 66800 -10.845087 -10.845087 0.094120966 0.23167692 0.013445158 0.037240823 -10.845087 0 66900 -10.845087 -10.845087 0.0055904522 0.0060724744 9.092447e-06 0.01068979 -10.845087 0 67000 -10.845087 -10.845087 -0.0007151858 -0.00023950073 -0.0011411072 -0.00076494944 -10.845087 0 67006 -10.845087 -10.845087 9.5293519e-06 -0.00016998677 -0.00010681971 0.00030539454 -10.845087 0 Loop time of 1.43694 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8450863083 -10.8450870853 -10.8450870853 Force two-norm initial, final = 0.00356169 1.26787e-06 Force max component initial, final = 0.00302372 8.01886e-07 Final line search alpha, max atom move = 1 8.01886e-07 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 7.12 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.03 Other | | 0.1236 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67006 -10.844842 -10.844842 0.3980486 -0.3377876 0.48074181 1.0511916 -10.844842 0 67100 -10.844842 -10.844842 0.030047299 0.040559868 0.028112121 0.021469908 -10.844842 0 67200 -10.844842 -10.844842 0.001068758 0.00058418529 0.019338642 -0.016716553 -10.844842 0 67300 -10.844842 -10.844842 -0.010307755 0.0021608154 -0.011403215 -0.021680866 -10.844842 0 67400 -10.844842 -10.844842 -0.00043735861 -0.0004639008 -0.00067142854 -0.00017674649 -10.844842 0 67441 -10.844842 -10.844842 2.6223402e-05 5.8977104e-05 4.9878918e-05 -3.0185816e-05 -10.844842 0 Loop time of 2.64073 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8448415317 -10.8448421814 -10.8448421814 Force two-norm initial, final = 0.00323033 3.83404e-07 Force max component initial, final = 0.0027602 1.54864e-07 Final line search alpha, max atom move = 0.5 7.74322e-08 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2631 | 2.2631 | 2.2631 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072688 | 0.072688 | 0.072688 | 0.0 | 2.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.81 Other | | 0.2835 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67441 -10.844622 -10.844622 0.3658664 -0.28163271 0.43108262 0.94814931 -10.844622 0 67500 -10.844623 -10.844623 0.033276308 0.0064370037 0.047142707 0.046249214 -10.844623 0 67600 -10.844623 -10.844623 -0.015529415 0.0020126294 -0.019779702 -0.028821172 -10.844623 0 67700 -10.844623 -10.844623 0.0030396179 0.0015828026 -0.00021666628 0.0077527173 -10.844623 0 67800 -10.844623 -10.844623 -0.00054975585 0.0028435034 0.0011041 -0.0055968709 -10.844623 0 67900 -10.844623 -10.844623 0.00013643882 0.00019899927 0.0002004238 9.8933876e-06 -10.844623 0 68000 -10.844623 -10.844623 -0.00010102689 -8.1789619e-05 -7.7618403e-05 -0.00014367264 -10.844623 0 68100 -10.844623 -10.844623 1.7797024e-05 -1.2207457e-05 -2.2376775e-07 6.5822297e-05 -10.844623 0 68145 -10.844623 -10.844623 1.9755303e-07 6.2089644e-07 5.1249897e-07 -5.4073632e-07 -10.844623 0 Loop time of 4.22935 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8446220049 -10.8446225373 -10.8446225373 Force two-norm initial, final = 0.00289547 4.61459e-09 Force max component initial, final = 0.00248967 1.63039e-09 Final line search alpha, max atom move = 0.5 8.15197e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6422 | 3.6422 | 3.6422 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 2.42 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.03 Other | | 0.4832 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68145 -10.844428 -10.844428 0.33187086 -0.22860057 0.38110932 0.84310383 -10.844428 0 68200 -10.844428 -10.844428 0.0061677378 0.0078362011 -0.016280973 0.026947985 -10.844428 0 68300 -10.844428 -10.844428 0.0038021397 0.0037874603 0.005320363 0.0022985957 -10.844428 0 68400 -10.844428 -10.844428 -0.002041108 -0.00057583285 -0.0015210682 -0.0040264229 -10.844428 0 68500 -10.844428 -10.844428 0.00037028616 0.00037723686 0.0004166712 0.00031695041 -10.844428 0 68600 -10.844428 -10.844428 -6.3518162e-06 -9.6907559e-05 -6.5628736e-05 0.00014348085 -10.844428 0 68700 -10.844428 -10.844428 -1.2778639e-05 1.4736651e-05 1.5245745e-05 -6.8318314e-05 -10.844428 0 68743 -10.844428 -10.844428 -2.844144e-05 -7.7173361e-05 -5.9543115e-05 5.1392155e-05 -10.844428 0 Loop time of 3.60423 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 = -10.8444279959 -10.8444284211 -10.8444284211 Force two-norm initial, final = 0.00255896 2.90216e-07 Force max component initial, final = 0.00221387 2.02649e-07 Final line search alpha, max atom move = 1 2.02649e-07 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.179 | 3.179 | 3.179 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074119 | 0.074119 | 0.074119 | 0.0 | 2.06 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.60 Other | | 0.3293 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68743 -10.84426 -10.84426 0.29603931 -0.17867836 0.33100055 0.73579573 -10.84426 0 68800 -10.84426 -10.84426 0.00027603804 0.025096701 -0.02895176 0.0046831729 -10.84426 0 68900 -10.84426 -10.84426 0.0024578519 -0.01614439 0.021477374 0.0020405721 -10.84426 0 69000 -10.84426 -10.84426 0.0056991549 0.003932022 0.0073771498 0.005788293 -10.84426 0 69100 -10.84426 -10.84426 -0.0051654723 -0.0050976557 -0.0032600612 -0.0071387001 -10.84426 0 69200 -10.84426 -10.84426 0.0011162372 0.001912605 0.0012771328 0.00015897399 -10.84426 0 69250 -10.84426 -10.84426 6.2734891e-05 5.363873e-05 7.37305e-05 6.0835442e-05 -10.84426 0 Loop time of 3.04078 on 1 procs for 507 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 = -10.8442597364 -10.8442600652 -10.8442600652 Force two-norm initial, final = 0.00222023 3.61066e-07 Force max component initial, final = 0.00193212 1.9361e-07 Final line search alpha, max atom move = 1 1.9361e-07 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5635 | 2.5635 | 2.5635 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 5.28 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.3155 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69250 -10.844117 -10.844117 0.25842885 -0.13189043 0.28094136 0.62623561 -10.844117 0 69300 -10.844118 -10.844118 -0.0045088446 0.018338373 -0.034172529 0.0023076217 -10.844118 0 69400 -10.844118 -10.844118 -0.0034734203 0.0005655205 -0.0080286873 -0.0029570943 -10.844118 0 69500 -10.844118 -10.844118 -0.0052801956 -0.0058016675 -0.0061483848 -0.0038905345 -10.844118 0 69600 -10.844118 -10.844118 -0.0036534236 -0.007038891 -0.0051545452 0.0012331653 -10.844118 0 69700 -10.844118 -10.844118 0.00067660082 0.00014507778 0.00045042175 0.0014343029 -10.844118 0 69800 -10.844118 -10.844118 0.00088937616 0.0006404262 0.00073262152 0.0012950808 -10.844118 0 69848 -10.844118 -10.844118 -0.00049973839 -0.00038745922 -0.00035663684 -0.00075511913 -10.844118 0 Loop time of 3.60078 on 1 procs for 598 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 = -10.8441174267 -10.8441176711 -10.8441176711 Force two-norm initial, final = 0.00187953 2.46727e-06 Force max component initial, final = 0.00164444 1.98288e-06 Final line search alpha, max atom move = 1 1.98288e-06 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1432 | 3.1432 | 3.1432 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 3.42 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.03 Other | | 0.3332 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69848 -10.844001 -10.844001 0.2180571 -0.09043558 0.2299564 0.51465048 -10.844001 0 69900 -10.844001 -10.844001 -0.0073716157 0.02262304 -0.03886304 -0.005874847 -10.844001 0 70000 -10.844001 -10.844001 0.0023053448 0.0035930732 0.0020043669 0.0013185945 -10.844001 0 70100 -10.844001 -10.844001 -0.00045430487 -0.0019451521 0.0006564026 -7.4165082e-05 -10.844001 0 70200 -10.844001 -10.844001 2.2469437e-06 6.0768722e-06 5.9659159e-06 -5.301957e-06 -10.844001 0 70207 -10.844001 -10.844001 -8.6853743e-08 7.8949025e-07 -7.8390879e-07 -2.6614269e-07 -10.844001 0 Loop time of 2.14078 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8440012401 -10.8440014127 -10.8440014127 Force two-norm initial, final = 0.00153735 4.19464e-08 Force max component initial, final = 0.00135144 7.20857e-09 Final line search alpha, max atom move = 0.5 3.60429e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8929 | 1.8929 | 1.8929 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 2.50 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.1935 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70207 -10.843911 -10.843911 0.1740418 -0.060230232 0.17862647 0.40372916 -10.843911 0 70300 -10.843911 -10.843911 -0.0043214502 0.0049477912 -0.014138968 -0.0037731743 -10.843911 0 70400 -10.843911 -10.843911 0.0016389632 0.004433936 0.0030164395 -0.0025334857 -10.843911 0 70500 -10.843911 -10.843911 0.0039611185 0.0027223405 0.0050814922 0.0040795229 -10.843911 0 70600 -10.843911 -10.843911 0.00041413369 0.00043938941 0.00040928906 0.00039372261 -10.843911 0 70644 -10.843911 -10.843911 0.00065989959 0.00081856939 0.00061527597 0.0005458534 -10.843911 0 Loop time of 2.61753 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8439112841 -10.8439113981 -10.8439113981 Force two-norm initial, final = 0.00120235 3.30757e-06 Force max component initial, final = 0.00106018 2.14955e-06 Final line search alpha, max atom move = 1 2.14955e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2569 | 2.2569 | 2.2569 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072514 | 0.072514 | 0.072514 | 0.0 | 2.77 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.03 Other | | 0.2871 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70644 -10.843848 -10.843848 0.12835472 -0.033126805 0.12739239 0.29079857 -10.843848 0 70700 -10.843848 -10.843848 -0.0049878067 -0.00088719816 -0.0024749341 -0.011601288 -10.843848 0 70800 -10.843848 -10.843848 0.0021020173 0.010957227 0.0055874956 -0.01023867 -10.843848 0 70900 -10.843848 -10.843848 0.0049005972 0.0051533103 0.0058346584 0.0037138229 -10.843848 0 70999 -10.843848 -10.843848 -1.3067288e-07 -8.1654076e-07 4.5411004e-07 -2.9587932e-08 -10.843848 0 Loop time of 2.14465 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438476139 -10.843847684 -10.843847684 Force two-norm initial, final = 0.000865706 7.37144e-08 Force max component initial, final = 0.000763631 1.9217e-08 Final line search alpha, max atom move = 0.5 9.60848e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.811 | 1.811 | 1.811 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069787 | 0.069787 | 0.069787 | 0.0 | 3.25 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.2631 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70999 -10.84381 -10.84381 0.07837396 -0.012055734 0.074862304 0.17231531 -10.84381 0 71000 -10.84381 -10.84381 -0.034712281 -0.060400477 -0.028791025 -0.014945343 -10.84381 0 71100 -10.84381 -10.84381 0.0021521312 0.0025366305 0.0031101337 0.0008096295 -10.84381 0 71200 -10.84381 -10.84381 -0.0052033916 -0.0017129119 -0.0029039117 -0.010993351 -10.84381 0 71300 -10.84381 -10.84381 -1.5649438e-05 -4.9698564e-05 -2.2096936e-05 2.4847186e-05 -10.84381 0 71354 -10.84381 -10.84381 -1.5442571e-08 8.2109186e-08 -9.5368656e-08 -3.3068242e-08 -10.84381 0 Loop time of 2.14532 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438103105 -10.8438103503 -10.8438103503 Force two-norm initial, final = 0.000521012 1.51971e-08 Force max component initial, final = 0.000452498 2.80395e-09 Final line search alpha, max atom move = 0.5 1.40198e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061581 | 0.061581 | 0.061581 | 0.0 | 2.87 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.03 Other | | 0.1975 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71354 -10.843799 -10.843799 0.023825201 -0.0015198692 0.02207338 0.050922092 -10.843799 0 71400 -10.843799 -10.843799 -0.0014269221 0.00091812181 -0.0014741335 -0.0037247547 -10.843799 0 71500 -10.843799 -10.843799 -0.00031362125 -0.00020105055 -0.00032020928 -0.00041960392 -10.843799 0 71600 -10.843799 -10.843799 -1.2100297e-06 5.1009539e-06 -9.3217446e-06 5.9070161e-07 -10.843799 0 71700 -10.843799 -10.843799 -2.0830901e-08 6.7174987e-07 -2.0372765e-06 1.303034e-06 -10.843799 0 71707 -10.843799 -10.843799 2.791747e-08 -1.3120669e-07 1.6090062e-07 5.4058484e-08 -10.843799 0 Loop time of 2.14151 on 1 procs for 353 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 = -10.8437994491 -10.843799474 -10.843799474 Force two-norm initial, final = 0.000196162 1.95458e-09 Force max component initial, final = 0.000133721 4.55175e-10 Final line search alpha, max atom move = 0.5 2.27587e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8331 | 1.8331 | 1.8331 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17176 | 0.17176 | 0.17176 | 0.0 | 8.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.98 Other | | 0.1155 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71707 -10.843815 -10.843815 -0.033750157 0.0021323332 -0.031259361 -0.072123444 -10.843815 0 71800 -10.843815 -10.843815 -0.0044598308 -0.0034976872 -0.0092146638 -0.00066714148 -10.843815 0 71900 -10.843815 -10.843815 -0.0012967251 -0.0016476576 -0.0012097946 -0.0010327232 -10.843815 0 72000 -10.843815 -10.843815 -0.00030727605 -0.00035366139 -0.00036668186 -0.00020148489 -10.843815 0 72050 -10.843815 -10.843815 -0.00029289093 -0.00019051381 -0.00029135889 -0.0003968001 -10.843815 0 Loop time of 2.09992 on 1 procs for 343 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 = -10.8438150331 -10.8438150595 -10.8438150595 Force two-norm initial, final = 0.000246627 1.40932e-06 Force max component initial, final = 0.000189396 1.042e-06 Final line search alpha, max atom move = 1 1.042e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8783 | 1.8783 | 1.8783 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053064 | 0.053064 | 0.053064 | 0.0 | 2.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.03 Other | | 0.1678 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72050 -10.843857 -10.843857 -0.087332528 0.015187524 -0.084043846 -0.19314126 -10.843857 0 72100 -10.843857 -10.843857 0.00046759879 0.0021088132 8.4385381e-05 -0.00079040219 -10.843857 0 72200 -10.843857 -10.843857 0.0008527712 0.0039495754 -0.0023697087 0.00097844685 -10.843857 0 72206 -10.843857 -10.843857 0.00015667696 -0.00014664663 0.00037591232 0.00024076519 -10.843857 0 Loop time of 0.943466 on 1 procs for 156 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 = -10.8438570497 -10.8438570935 -10.8438570935 Force two-norm initial, final = 0.000580726 1.23588e-06 Force max component initial, final = 0.000507188 9.87142e-07 Final line search alpha, max atom move = 1 9.87142e-07 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83899 | 0.83899 | 0.83899 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 2.75 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.03 Other | | 0.0782 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72206 -10.843925 -10.843925 -0.13515336 0.038398728 -0.13514712 -0.30871167 -10.843925 0 72300 -10.843925 -10.843925 -0.0039746387 -0.017313438 -0.0011967851 0.0065863073 -10.843925 0 72400 -10.843925 -10.843925 -8.7331726e-06 -5.4199093e-06 -2.1344924e-05 5.6531564e-07 -10.843925 0 72500 -10.843925 -10.843925 -5.7132767e-06 -6.9692885e-07 -9.7439502e-06 -6.6989509e-06 -10.843925 0 72561 -10.843925 -10.843925 -1.417803e-09 -1.4349753e-09 -1.3561833e-09 -1.4622506e-09 -10.843925 0 Loop time of 2.14873 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8439254144 -10.8439254905 -10.8439254905 Force two-norm initial, final = 0.000918941 1.98819e-10 Force max component initial, final = 0.000810673 3.71546e-11 Final line search alpha, max atom move = 0.5 1.85773e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8682 | 1.8682 | 1.8682 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073912 | 0.073912 | 0.073912 | 0.0 | 3.44 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.2058 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72561 -10.84402 -10.84402 -0.18102648 0.065449577 -0.1871831 -0.42134592 -10.84402 0 72600 -10.84402 -10.84402 -0.0011855305 -0.00070987238 -0.0033180807 0.00047136164 -10.84402 0 72700 -10.84402 -10.84402 -0.001050303 -0.0036124619 -0.0023596376 0.0028211906 -10.84402 0 72764 -10.84402 -10.84402 0.0003591108 0.000117652 0.00048412733 0.00047555306 -10.84402 0 Loop time of 1.22464 on 1 procs for 203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8440200586 -10.8440201815 -10.8440201815 Force two-norm initial, final = 0.00125611 2.01137e-06 Force max component initial, final = 0.00110644 1.2713e-06 Final line search alpha, max atom move = 1 1.2713e-06 Iterations, force evaluations = 203 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043946 | 0.043946 | 0.043946 | 0.0 | 3.59 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.04 Other | | 0.1405 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72764 -10.844141 -10.844141 -0.22457823 0.096534899 -0.23800985 -0.53225975 -10.844141 0 72800 -10.844141 -10.844141 -0.0040098193 0.019188756 0.0077887186 -0.039006932 -10.844141 0 72900 -10.844141 -10.844141 -0.0064661809 0.0033117029 -0.0024615056 -0.02024874 -10.844141 0 73000 -10.844141 -10.844141 -0.00044462079 0.00025765718 -0.0010794732 -0.00051204638 -10.844141 0 73100 -10.844141 -10.844141 -0.00030086051 3.7578485e-05 -0.00095706668 1.6906662e-05 -10.844141 0 73200 -10.844141 -10.844141 1.9805969e-05 4.4749351e-05 -9.2347187e-06 2.3903274e-05 -10.844141 0 73248 -10.844141 -10.844141 0.00020047466 0.00026036575 0.00021060327 0.00013045495 -10.844141 0 Loop time of 2.9451 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 = -10.8441409254 -10.8441411084 -10.8441411084 Force two-norm initial, final = 0.00159109 9.4465e-07 Force max component initial, final = 0.00139769 6.83703e-07 Final line search alpha, max atom move = 1 6.83703e-07 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5765 | 2.5765 | 2.5765 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078386 | 0.078386 | 0.078386 | 0.0 | 2.66 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.03 Other | | 0.2891 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73248 -10.844288 -10.844288 -0.26400031 0.13952852 -0.28840894 -0.6431205 -10.844288 0 73300 -10.844288 -10.844288 -0.010186599 -0.014721392 -0.0067243197 -0.0091140859 -10.844288 0 73400 -10.844288 -10.844288 -0.0001257298 -0.00073435731 1.5160571e-05 0.00034200733 -10.844288 0 73443 -10.844288 -10.844288 -1.7770326e-05 -4.5936935e-05 -1.1693812e-06 -6.2046613e-06 -10.844288 0 Loop time of 1.18162 on 1 procs for 195 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8442878951 -10.8442881527 -10.8442881527 Force two-norm initial, final = 0.0019319 1.32784e-07 Force max component initial, final = 0.00168879 1.20626e-07 Final line search alpha, max atom move = 0.5 6.03131e-08 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.1436 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73443 -10.844461 -10.844461 -0.30125709 0.18635456 -0.33843964 -0.75168618 -10.844461 0 73500 -10.844461 -10.844461 -0.01248143 -0.033494 0.061122316 -0.065072607 -10.844461 0 73600 -10.844461 -10.844461 0.00065190803 0.001726283 0.00091053084 -0.00068108971 -10.844461 0 73700 -10.844461 -10.844461 -0.00049353825 0.0040259737 -0.0042657491 -0.0012408393 -10.844461 0 73798 -10.844461 -10.844461 -3.2546671e-08 -2.900629e-06 -9.7562938e-07 3.7786184e-06 -10.844461 0 Loop time of 2.14505 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8444607911 -10.844461135 -10.844461135 Force two-norm initial, final = 0.00227051 1.27572e-07 Force max component initial, final = 0.00197386 2.81057e-08 Final line search alpha, max atom move = 0.5 1.40528e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8525 | 1.8525 | 1.8525 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073976 | 0.073976 | 0.073976 | 0.0 | 3.45 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.2178 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73798 -10.844659 -10.844659 -0.3363715 0.23677172 -0.38806681 -0.85781942 -10.844659 0 73800 -10.844659 -10.844659 -0.054754085 -0.12048351 -0.07978248 0.03600373 -10.844659 0 73900 -10.84466 -10.84466 -0.032404348 -0.036175117 -0.014966975 -0.046070953 -10.84466 0 74000 -10.84466 -10.84466 -0.0022908407 -0.0024264783 -0.0024077361 -0.0020383078 -10.84466 0 74100 -10.84466 -10.84466 -0.0025951454 -0.0043306185 -0.003621234 0.00016641644 -10.84466 0 74200 -10.84466 -10.84466 0.001381897 0.0020009789 0.0009630328 0.0011816794 -10.84466 0 74208 -10.84466 -10.84466 -5.5355356e-06 0.00029379461 -0.00058479247 0.00027439125 -10.84466 0 Loop time of 2.47353 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 = -10.8446594055 -10.8446598473 -10.8446598473 Force two-norm initial, final = 0.00260649 2.04161e-06 Force max component initial, final = 0.00225253 1.53558e-06 Final line search alpha, max atom move = 1 1.53558e-06 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1074 | 2.1074 | 2.1074 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067608 | 0.067608 | 0.067608 | 0.0 | 2.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.03 Other | | 0.2975 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74208 -10.844883 -10.844883 -0.36967022 0.2904311 -0.43810702 -0.96133474 -10.844883 0 74300 -10.844884 -10.844884 -0.030986097 0.014803693 -0.069912127 -0.037849855 -10.844884 0 74400 -10.844884 -10.844884 0.0090290507 0.0069400258 0.0058620755 0.014285051 -10.844884 0 74500 -10.844884 -10.844884 -0.00035641704 -0.00046869762 -0.0002518257 -0.00034872781 -10.844884 0 74563 -10.844884 -10.844884 -1.780977e-07 -1.2856359e-07 -6.4331989e-08 -3.4139751e-07 -10.844884 0 Loop time of 2.13814 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8448834992 -10.84488405 -10.84488405 Force two-norm initial, final = 0.00294011 3.58615e-08 Force max component initial, final = 0.00252432 9.09882e-09 Final line search alpha, max atom move = 0.5 4.54941e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8379 | 1.8379 | 1.8379 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053369 | 0.053369 | 0.053369 | 0.0 | 2.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.2461 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74563 -10.845133 -10.845133 -0.4011844 0.34623359 -0.48682714 -1.0629597 -10.845133 0 74600 -10.845133 -10.845133 -0.0070482554 -0.0072321782 -0.0057493213 -0.0081632665 -10.845133 0 74672 -10.845133 -10.845133 -0.0027957169 -0.0028529277 -0.0029838877 -0.0025503354 -10.845133 0 Loop time of 0.657489 on 1 procs for 109 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8451327976 -10.8451334668 -10.8451334668 Force two-norm initial, final = 0.00327065 1.2811e-05 Force max component initial, final = 0.00279114 7.83506e-06 Final line search alpha, max atom move = 1 7.83506e-06 Iterations, force evaluations = 109 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56835 | 0.56835 | 0.56835 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 6.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Other | | 0.04836 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74672 -10.845407 -10.845407 -0.43378732 0.40194533 -0.53897504 -1.1643322 -10.845407 0 74700 -10.845408 -10.845408 -0.11009405 -0.049612932 -0.031712917 -0.2489563 -10.845408 0 74800 -10.845408 -10.845408 -0.0024345465 -0.0047784473 -0.0058510937 0.0033259016 -10.845408 0 74900 -10.845408 -10.845408 1.7322768e-05 7.5532819e-06 1.0354735e-05 3.4060287e-05 -10.845408 0 75000 -10.845408 -10.845408 6.8157536e-08 2.7301249e-07 2.7831501e-07 -3.468549e-07 -10.845408 0 75026 -10.845408 -10.845408 3.6800843e-08 3.4218625e-07 -5.1618561e-07 2.8440188e-07 -10.845408 0 Loop time of 2.15991 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8454069832 -10.8454077822 -10.8454077822 Force two-norm initial, final = 0.00360491 2.32161e-09 Force max component initial, final = 0.00305728 1.35537e-09 Final line search alpha, max atom move = 0.5 6.77687e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 81.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090216 | 0.090216 | 0.090216 | 0.0 | 4.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.03 Other | | 0.3033 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75026 -10.845706 -10.845706 -0.45915066 0.46557797 -0.58503803 -1.2579919 -10.845706 0 75100 -10.845707 -10.845707 -0.00040838918 0.0041859578 -0.0030969608 -0.0023141645 -10.845707 0 75200 -10.845707 -10.845707 0.0013627279 0.0023260493 0.003732981 -0.0019708465 -10.845707 0 75300 -10.845707 -10.845707 0.00092025874 0.0010323258 0.0014753592 0.00025309123 -10.845707 0 75351 -10.845707 -10.845707 -1.4956927e-05 -0.00036530728 -9.9437288e-05 0.00041987379 -10.845707 0 Loop time of 1.9496 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8457057006 -10.845706634 -10.845706634 Force two-norm initial, final = 0.00392252 1.81984e-06 Force max component initial, final = 0.00330316 1.10248e-06 Final line search alpha, max atom move = 1 1.10248e-06 Iterations, force evaluations = 325 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 5.60 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.2224 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75351 -10.846029 -10.846029 -0.4857274 0.52792384 -0.63406075 -1.3510453 -10.846029 0 75400 -10.84603 -10.84603 0.010769701 -0.0058364439 0.005377503 0.032768044 -10.84603 0 75500 -10.84603 -10.84603 -0.0038449774 -0.00063144561 -0.0015325814 -0.0093709052 -10.84603 0 75600 -10.84603 -10.84603 1.1398013e-05 -0.00013047005 -5.7529972e-05 0.00022219406 -10.84603 0 75646 -10.84603 -10.84603 -8.4118307e-06 -1.9755533e-05 -4.0491604e-05 3.5011644e-05 -10.84603 0 Loop time of 1.79239 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8460285333 -10.8460296112 -10.8460296112 Force two-norm initial, final = 0.00424193 1.50764e-07 Force max component initial, final = 0.00354743 1.06317e-07 Final line search alpha, max atom move = 1 1.06317e-07 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 6.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Other | | 0.2074 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75646 -10.846375 -10.846375 -0.51074586 0.59264834 -0.68282009 -1.4420658 -10.846375 0 75700 -10.846376 -10.846376 -0.0037834578 -0.10812826 0.053019731 0.043758159 -10.846376 0 75800 -10.846376 -10.846376 0.00021846441 -0.0055754615 0.002244826 0.0039860287 -10.846376 0 75900 -10.846376 -10.846376 0.0011097199 0.0016340481 -0.0002773275 0.001972439 -10.846376 0 76000 -10.846376 -10.846376 -5.7829224e-05 -0.00012749613 -6.8854912e-05 2.2863371e-05 -10.846376 0 76091 -10.846376 -10.846376 -0.00010119096 -4.7070508e-05 -0.00016991833 -8.6584046e-05 -10.846376 0 Loop time of 2.68529 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 = -10.8463750219 -10.8463762475 -10.8463762475 Force two-norm initial, final = 0.00455923 5.22194e-07 Force max component initial, final = 0.00378636 4.4614e-07 Final line search alpha, max atom move = 1 4.4614e-07 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097609 | 0.097609 | 0.097609 | 0.0 | 3.63 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.2853 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76091 -10.846745 -10.846745 -0.53437165 0.65838105 -0.73165512 -1.5298409 -10.846745 0 76100 -10.846746 -10.846746 -0.018246101 0.067967262 -0.11088761 -0.011817958 -10.846746 0 76200 -10.846746 -10.846746 -0.0047900614 -0.0021316974 -0.0051993905 -0.0070390962 -10.846746 0 76300 -10.846746 -10.846746 0.00099185369 -0.00021077989 0.0018402514 0.0013460895 -10.846746 0 76400 -10.846746 -10.846746 -0.00017940375 0.00034156799 -0.00061027394 -0.00026950532 -10.846746 0 76500 -10.846746 -10.846746 7.4230418e-05 9.7457103e-05 9.3975893e-05 3.1258258e-05 -10.846746 0 76550 -10.846746 -10.846746 -3.6052708e-06 4.4279144e-06 2.4432163e-06 -1.7686943e-05 -10.846746 0 Loop time of 2.75538 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8467446376 -10.8467460172 -10.8467460172 Force two-norm initial, final = 0.00487123 4.83573e-08 Force max component initial, final = 0.00401675 4.64391e-08 Final line search alpha, max atom move = 1 4.64391e-08 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3542 | 2.3542 | 2.3542 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097759 | 0.097759 | 0.097759 | 0.0 | 3.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.03 Other | | 0.3024 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76550 -10.847137 -10.847137 -0.55639295 0.72528616 -0.78009829 -1.6143667 -10.847137 0 76600 -10.847138 -10.847138 0.062225814 -0.10606883 0.016964303 0.27578197 -10.847138 0 76700 -10.847138 -10.847138 -0.012470243 -0.020440135 -0.012960254 -0.0040103389 -10.847138 0 76800 -10.847138 -10.847138 -4.9764817e-05 -0.0012111661 -0.0023587901 0.0034206618 -10.847138 0 76900 -10.847138 -10.847138 0.00028395261 0.00014026994 0.00018655398 0.00052503392 -10.847138 0 76904 -10.847138 -10.847138 -1.8883956e-05 -0.00012627037 7.5377726e-05 -5.7592274e-06 -10.847138 0 Loop time of 2.12234 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8471367919 -10.8471383294 -10.8471383294 Force two-norm initial, final = 0.00517754 4.26602e-07 Force max component initial, final = 0.0042386 3.31518e-07 Final line search alpha, max atom move = 1 3.31518e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8259 | 1.8259 | 1.8259 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06967 | 0.06967 | 0.06967 | 0.0 | 3.28 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.03 Other | | 0.226 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76904 -10.847551 -10.847551 -0.57724143 0.79280006 -0.82861007 -1.6959143 -10.847551 0 77000 -10.847553 -10.847553 0.011752449 0.020738811 0.02139281 -0.0068742747 -10.847553 0 77100 -10.847553 -10.847553 0.0048503184 0.0061543687 0.0043767208 0.0040198656 -10.847553 0 77200 -10.847553 -10.847553 0.00021529797 0.0005574545 0.0002903482 -0.0002019088 -10.847553 0 77259 -10.847553 -10.847553 -6.1728966e-08 -2.351045e-07 7.6358605e-07 -7.1366845e-07 -10.847553 0 Loop time of 2.14089 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.847550825 -10.8475525225 -10.8475525225 Force two-norm initial, final = 0.00547871 1.66439e-07 Force max component initial, final = 0.00445261 4.04195e-08 Final line search alpha, max atom move = 0.5 2.02097e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8199 | 1.8199 | 1.8199 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 5.36 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.2055 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77259 -10.847986 -10.847986 -0.5967661 0.86106588 -0.87719302 -1.7741712 -10.847986 0 77300 -10.847988 -10.847988 0.17325875 0.15400886 0.13544718 0.23032021 -10.847988 0 77400 -10.847988 -10.847988 -0.0018398585 -0.0126626 0.0020141821 0.0051288428 -10.847988 0 77500 -10.847988 -10.847988 -0.0029841826 -0.0041338885 -0.00093041449 -0.0038882449 -10.847988 0 77600 -10.847988 -10.847988 0.00085139304 0.0014117107 0.0018746653 -0.00073219697 -10.847988 0 77700 -10.847988 -10.847988 -0.00014336247 -7.218694e-05 -8.498065e-05 -0.00027291981 -10.847988 0 77800 -10.847988 -10.847988 -1.3502653e-05 -1.5307379e-05 -1.23162e-05 -1.288438e-05 -10.847988 0 77900 -10.847988 -10.847988 -5.6359562e-07 -8.5744366e-07 -6.4619973e-07 -1.8714348e-07 -10.847988 0 77975 -10.847988 -10.847988 1.6755932e-10 -6.0977191e-09 9.0828965e-09 -2.4824995e-09 -10.847988 0 Loop time of 4.31957 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.847986 -10.8479878592 -10.8479878592 Force two-norm initial, final = 0.00577424 5.20978e-10 Force max component initial, final = 0.00465798 1.05639e-10 Final line search alpha, max atom move = 0.5 5.28197e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.623 | 3.623 | 3.623 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 3.33 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.5512 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77975 -10.848441 -10.848441 -0.614986 0.929404 -0.92555687 -1.8488051 -10.848441 0 78000 -10.848443 -10.848443 -0.0051347496 -0.022133826 0.01158641 -0.0048568335 -10.848443 0 78100 -10.848444 -10.848444 -0.0083663633 -0.0032980155 -0.011904012 -0.0098970625 -10.848444 0 78200 -10.848444 -10.848444 -0.003967357 -0.0028981197 -0.0062465595 -0.0027573919 -10.848444 0 78300 -10.848444 -10.848444 -0.00063951018 -0.0001913124 -0.00079329035 -0.00093392779 -10.848444 0 78350 -10.848444 -10.848444 3.750466e-07 -1.2432369e-05 3.6368965e-06 9.9206128e-06 -10.848444 0 Loop time of 2.25948 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8484414994 -10.84844352 -10.84844352 Force two-norm initial, final = 0.00606246 2.49751e-07 Force max component initial, final = 0.00485382 4.40661e-08 Final line search alpha, max atom move = 0.5 2.2033e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8375 | 1.8375 | 1.8375 | 0.0 | 81.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 4.74 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.93 Other | | 0.2935 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78350 -10.848916 -10.848916 -0.63191482 0.99761517 -0.97375236 -1.9196073 -10.848916 0 78400 -10.848919 -10.848919 0.018729552 0.10735319 -0.052448069 0.0012835352 -10.848919 0 78500 -10.848919 -10.848919 0.001610726 0.002165304 0.001355837 0.0013110371 -10.848919 0 78600 -10.848919 -10.848919 0.00050548199 0.00036475886 0.00055146554 0.00060022157 -10.848919 0 78700 -10.848919 -10.848919 0.0001395712 0.0001383752 0.00029758166 -1.7243262e-05 -10.848919 0 78705 -10.848919 -10.848919 -1.9581016e-07 -1.8213763e-06 7.5507849e-07 4.788673e-07 -10.848919 0 Loop time of 2.16256 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8489164189 -10.8489185982 -10.8489185982 Force two-norm initial, final = 0.00634277 2.26034e-07 Force max component initial, final = 0.00503959 4.94772e-08 Final line search alpha, max atom move = 0.5 2.47386e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8731 | 1.8731 | 1.8731 | 0.0 | 86.62 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.05 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 1.53 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.2544 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 78705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78705 -10.84941 -10.84941 -0.64757937 1.0654095 -1.0217609 -1.9863867 -10.84941 0 78800 -10.849412 -10.849412 -0.012565429 0.020254841 -0.0083919402 -0.04955919 -10.849412 0 78900 -10.849412 -10.849412 -0.063771837 -0.041390352 -0.070248548 -0.079676611 -10.849412 0 79000 -10.849412 -10.849412 -0.0019287724 -0.0074218129 0.0087454228 -0.0071099271 -10.849412 0 79100 -10.849412 -10.849412 -9.9455429e-05 -0.0017216896 0.00055612929 0.00086719406 -10.849412 0 79132 -10.849412 -10.849412 -4.3844919e-05 1.0897861e-05 -4.7434082e-05 -9.4998536e-05 -10.849412 0 Loop time of 2.5881 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.8494097582 -10.8494120937 -10.8494120937 Force two-norm initial, final = 0.00661446 3.1764e-07 Force max component initial, final = 0.00521479 2.49398e-07 Final line search alpha, max atom move = 0.5 1.24699e-07 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1492 | 2.1492 | 2.1492 | 0.0 | 83.04 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.83 Comm | 0.0929 | 0.0929 | 0.0929 | 0.0 | 3.59 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.03 Other | | 0.3235 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 79132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79132 -10.84992 -10.84992 -0.66204861 1.1324357 -1.0695934 -2.0489881 -10.84992 0 79200 -10.849923 -10.849923 0.057640612 -0.071160543 0.083705614 0.16037676 -10.849923 0 79300 -10.849923 -10.849923 0.0047343443 0.0053026125 0.0030157912 0.005884629 -10.849923 0 79400 -10.849923 -10.849923 0.00077937812 0.0010312586 0.00081459933 0.00049227641 -10.849923 0 79418 -10.849923 -10.849923 2.8372653e-05 -4.2787235e-05 5.6411242e-05 7.1493954e-05 -10.849923 0 Loop time of 1.71484 on 1 procs for 286 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 = -10.8499204204 -10.8499229068 -10.8499229068 Force two-norm initial, final = 0.00687683 3.24445e-07 Force max component initial, final = 0.00537901 1.87688e-07 Final line search alpha, max atom move = 1 1.87688e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 87.31 Neigh | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 1.78 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.03 Other | | 0.1853 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79418 -10.850447 -10.850447 -0.67518415 1.1982834 -1.1170161 -2.1068198 -10.850447 0 79500 -10.85045 -10.85045 0.02292386 -0.0058068942 0.0037720226 0.070806451 -10.85045 0 79600 -10.85045 -10.85045 -0.004484355 -0.0068304638 0.0028914605 -0.0095140618 -10.85045 0 79700 -10.85045 -10.85045 0.0066869842 0.0021348267 0.009342928 0.0085831979 -10.85045 0 79800 -10.85045 -10.85045 -0.0012326446 -0.0013201293 -0.0013333271 -0.0010444775 -10.85045 0 79845 -10.85045 -10.85045 -2.1263188e-05 -0.00078293135 -0.00037681368 0.0010959555 -10.85045 0 Loop time of 2.56313 on 1 procs for 427 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 = -10.8504472018 -10.8504498322 -10.8504498322 Force two-norm initial, final = 0.00712798 3.70503e-06 Force max component initial, final = 0.0055307 2.87707e-06 Final line search alpha, max atom move = 1 2.87707e-06 Iterations, force evaluations = 427 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1778 | 2.1778 | 2.1778 | 0.0 | 84.96 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.04 Comm | 0.13753 | 0.13753 | 0.13753 | 0.0 | 5.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.03 Other | | 0.2458 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79845 -10.850989 -10.850989 -0.68724148 1.2619795 -1.1646756 -2.1590283 -10.850989 0 79900 -10.850992 -10.850992 0.027554575 0.16178911 -0.020934573 -0.058190807 -10.850992 0 80000 -10.850992 -10.850992 0.0028933678 0.0037535579 0.0073199413 -0.0023933959 -10.850992 0 80100 -10.850992 -10.850992 6.7130219e-05 -5.2309195e-05 0.00010076973 0.00015293012 -10.850992 0 80200 -10.850992 -10.850992 -1.8926291e-07 -1.8717124e-07 -1.8706511e-07 -1.9355239e-07 -10.850992 0 80300 -10.850992 -10.850992 -6.668502e-07 -3.3847248e-07 -5.8408966e-07 -1.0779885e-06 -10.850992 0 80400 -10.850992 -10.850992 2.8127944e-08 3.7865998e-08 5.332113e-09 4.1185723e-08 -10.850992 0 80500 -10.850992 -10.850992 -2.5512454e-08 -2.4027949e-08 -3.2124637e-08 -2.0384776e-08 -10.850992 0 80560 -10.850992 -10.850992 -1.2251405e-09 -3.9666452e-09 1.4477799e-09 -1.1565561e-09 -10.850992 0 Loop time of 4.3127 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 = -10.8509887871 -10.850991553 -10.850991553 Force two-norm initial, final = 0.00736572 1.22012e-11 Force max component initial, final = 0.00566761 1.04122e-11 Final line search alpha, max atom move = 1 1.04122e-11 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.648 | 3.648 | 3.648 | 0.0 | 84.59 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.50 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 4.47 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.4487 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80560 -10.851544 -10.851544 -0.69804133 1.3253675 -1.2111753 -2.2083162 -10.851544 0 80600 -10.851547 -10.851547 -0.080062372 -0.087511857 -0.29001552 0.13734026 -10.851547 0 80700 -10.851547 -10.851547 -0.0020239036 -0.0063659406 0.0022834434 -0.0019892135 -10.851547 0 80800 -10.851547 -10.851547 -0.0014411091 -0.0054961087 0.00089466403 0.00027811742 -10.851547 0 80900 -10.851547 -10.851547 -0.0003634981 -0.00010251466 0.00025916225 -0.0012471419 -10.851547 0 80915 -10.851547 -10.851547 -1.3538598e-07 -5.9578208e-05 -4.2126556e-05 0.00010129861 -10.851547 0 Loop time of 2.14954 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8515437427 -10.8515466344 -10.8515466344 Force two-norm initial, final = 0.00759625 5.9235e-07 Force max component initial, final = 0.00579686 2.65913e-07 Final line search alpha, max atom move = 0.5 1.32956e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7931 | 1.7931 | 1.7931 | 0.0 | 83.42 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.10 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 5.15 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.03 Other | | 0.2427 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80915 -10.852111 -10.852111 -0.70769308 1.3857109 -1.2576979 -2.2510923 -10.852111 0 81000 -10.852114 -10.852114 0.020351346 0.00015102458 0.012329823 0.048573189 -10.852114 0 81100 -10.852114 -10.852114 0.00048717599 -0.0043565998 0.0015461784 0.0042719493 -10.852114 0 81200 -10.852114 -10.852114 -0.00069324634 -0.0015390292 -3.4231358e-05 -0.00050647846 -10.852114 0 81300 -10.852114 -10.852114 0.00021357251 0.00017828191 0.00048952628 -2.7090666e-05 -10.852114 0 81400 -10.852114 -10.852114 0.00011138132 0.0006025995 -7.225481e-05 -0.00019620074 -10.852114 0 81453 -10.852114 -10.852114 -2.7878419e-05 -5.2208948e-05 -7.3579351e-05 4.2153042e-05 -10.852114 0 Loop time of 3.25769 on 1 procs for 538 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8521105144 -10.8521135178 -10.8521135178 Force two-norm initial, final = 0.00781032 2.92243e-07 Force max component initial, final = 0.005909 1.9314e-07 Final line search alpha, max atom move = 1 1.9314e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8587 | 2.8587 | 2.8587 | 0.0 | 87.75 Neigh | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.07 Comm | 0.055782 | 0.055782 | 0.055782 | 0.0 | 1.71 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.63 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.03 Other | | 0.3194 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81453 -10.852687 -10.852687 -0.71626637 1.4435076 -1.3037862 -2.2885205 -10.852687 0 81500 -10.85269 -10.85269 -0.050486789 -0.064105489 -0.029164473 -0.058190405 -10.85269 0 81600 -10.852691 -10.852691 -0.0078419735 -0.031837932 0.053081417 -0.044769406 -10.852691 0 81700 -10.852691 -10.852691 0.0019978089 -0.0018480819 0.011356565 -0.0035150565 -10.852691 0 81800 -10.852691 -10.852691 0.003778744 0.0017557486 0.0080395467 0.0015409368 -10.852691 0 81840 -10.852691 -10.852691 6.8848251e-05 0.00010305023 0.00011530291 -1.1808383e-05 -10.852691 0 Loop time of 2.38331 on 1 procs for 387 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8526874101 -10.8526905146 -10.8526905146 Force two-norm initial, final = 0.00801042 6.20715e-07 Force max component initial, final = 0.00600709 3.02654e-07 Final line search alpha, max atom move = 0.5 1.51327e-07 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9076 | 1.9076 | 1.9076 | 0.0 | 80.04 Neigh | 0.04292 | 0.04292 | 0.04292 | 0.0 | 1.80 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 5.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.03 Other | | 0.2994 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81840 -10.853273 -10.853273 -0.72365437 1.4984384 -1.3491987 -2.3202028 -10.853273 0 81900 -10.853276 -10.853276 -0.00679901 -0.0049557864 -0.035196565 0.019755321 -10.853276 0 82000 -10.853276 -10.853276 0.01008471 -0.00093348336 0.01350901 0.017678604 -10.853276 0 82100 -10.853276 -10.853276 0.0035775095 0.003732711 0.0028437294 0.004156088 -10.853276 0 82200 -10.853276 -10.853276 0.00011778957 9.3949287e-05 0.00010891861 0.0001505008 -10.853276 0 82300 -10.853276 -10.853276 9.8399368e-05 7.7024585e-05 8.2455087e-05 0.00013571843 -10.853276 0 82400 -10.853276 -10.853276 1.7183582e-07 3.0197928e-08 8.0656002e-08 4.0465354e-07 -10.853276 0 82500 -10.853276 -10.853276 1.6307004e-10 -1.4743745e-09 2.0602446e-10 1.7575601e-09 -10.853276 0 82558 -10.853276 -10.853276 -1.1521486e-10 -1.0440265e-10 -6.8804746e-11 -1.724372e-10 -10.853276 0 Loop time of 4.36188 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 = -10.853272612 -10.8532758008 -10.8532758008 Force two-norm initial, final = 0.00819511 6.05287e-13 Force max component initial, final = 0.0060901 4.52621e-13 Final line search alpha, max atom move = 1 4.52621e-13 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7278 | 3.7278 | 3.7278 | 0.0 | 85.46 Neigh | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.05 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 3.77 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.03 Other | | 0.4659 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82558 -10.853864 -10.853864 -0.72884795 1.550588 -1.3941067 -2.3430251 -10.853864 0 82600 -10.853867 -10.853867 0.0531797 -0.064775874 0.21718968 0.0071252988 -10.853867 0 82700 -10.853867 -10.853867 -0.032285192 -0.012757136 -0.066826733 -0.017271707 -10.853867 0 82800 -10.853867 -10.853867 0.0039545668 0.015478496 -0.0033263142 -0.00028848105 -10.853867 0 82900 -10.853867 -10.853867 -0.0019706701 -0.0057583685 -0.00019426868 4.0626794e-05 -10.853867 0 82955 -10.853867 -10.853867 -1.4027804e-05 7.2933603e-05 -7.082623e-05 -4.4190784e-05 -10.853867 0 Loop time of 2.40372 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8538641513 -10.8538674019 -10.8538674019 Force two-norm initial, final = 0.00835862 5.54398e-07 Force max component initial, final = 0.00614984 1.91421e-07 Final line search alpha, max atom move = 0.5 9.57103e-08 Iterations, force evaluations = 397 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.05 | 2.05 | 2.05 | 0.0 | 85.29 Neigh | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.94 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 4.67 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.218 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82955 -10.85446 -10.85446 -0.73098172 1.6003253 -1.437903 -2.3553675 -10.85446 0 83000 -10.854463 -10.854463 -0.031428151 0.091601137 -0.054712778 -0.13117281 -10.854463 0 83100 -10.854463 -10.854463 -0.0075746126 -0.007810186 -0.05392085 0.039007198 -10.854463 0 83200 -10.854463 -10.854463 0.012704988 0.040836765 0.01176891 -0.014490711 -10.854463 0 83300 -10.854463 -10.854463 -0.015496377 -0.015509869 -0.024808011 -0.0061712523 -10.854463 0 83400 -10.854463 -10.854463 0.00086835588 0.00073947418 0.00049956158 0.0013660319 -10.854463 0 83412 -10.854463 -10.854463 4.1593204e-05 0.00015310155 0.00031514949 -0.00034347142 -10.854463 0 Loop time of 2.7769 on 1 procs for 457 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 = -10.8544598706 -10.854463161 -10.854463161 Force two-norm initial, final = 0.0084979 1.4353e-06 Force max component initial, final = 0.00618208 9.01514e-07 Final line search alpha, max atom move = 1 9.01514e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 83.68 Neigh | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 0.08 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 3.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.03 Other | | 0.3397 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83412 -10.855057 -10.855057 -0.73165526 1.6458517 -1.4804003 -2.3604172 -10.855057 0 83500 -10.855061 -10.855061 -0.019537558 -0.032824601 -0.023646009 -0.0021420637 -10.855061 0 83600 -10.855061 -10.855061 -0.00032683199 -0.00020724103 6.285103e-05 -0.00083610596 -10.855061 0 83652 -10.855061 -10.855061 -0.00017704917 0.00012037368 -0.0001023285 -0.00054919269 -10.855061 0 Loop time of 1.46199 on 1 procs for 240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8550574561 -10.8550607586 -10.8550607586 Force two-norm initial, final = 0.00861681 1.80682e-06 Force max component initial, final = 0.00619517 1.44144e-06 Final line search alpha, max atom move = 1 1.44144e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 82.66 Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 2.94 Comm | 0.070013 | 0.070013 | 0.070013 | 0.0 | 4.79 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.03 Other | | 0.14 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83652 -10.855654 -10.855654 -0.73121396 1.6865216 -1.5227272 -2.3574363 -10.855654 0 83700 -10.855658 -10.855658 0.067614539 0.17458257 -0.13035614 0.15861719 -10.855658 0 83800 -10.855658 -10.855658 -0.002799143 0.004696531 -0.0028329676 -0.010260992 -10.855658 0 83822 -10.855658 -10.855658 0.0012519075 0.0021927664 0.00090835469 0.00065460142 -10.855658 0 Loop time of 1.03302 on 1 procs for 170 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 = -10.855654419 -10.8556577171 -10.8556577171 Force two-norm initial, final = 0.00871465 6.47087e-06 Force max component initial, final = 0.00618719 5.75464e-06 Final line search alpha, max atom move = 1 5.75464e-06 Iterations, force evaluations = 170 339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83505 | 0.83505 | 0.83505 | 0.0 | 80.84 Neigh | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.21 Comm | 0.046935 | 0.046935 | 0.046935 | 0.0 | 4.54 Output | 0.02049 | 0.02049 | 0.02049 | 0.0 | 1.98 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.03 Other | | 0.128 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 83822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83822 -10.856248 -10.856248 -0.72775944 1.7240656 -1.5625664 -2.3447776 -10.856248 0 83900 -10.856251 -10.856251 -0.0091553668 -0.010842706 -0.0063025523 -0.010320842 -10.856251 0 84000 -10.856251 -10.856251 -0.00093136981 -0.00032709445 -0.00090294308 -0.0015640719 -10.856251 0 84100 -10.856251 -10.856251 -0.00041600674 -0.00030537273 -6.6142182e-05 -0.0008765053 -10.856251 0 84177 -10.856251 -10.856251 -3.5506457e-09 -3.1197362e-08 -3.5617868e-07 3.7672411e-07 -10.856251 0 Loop time of 2.16223 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8562481292 -10.8562513979 -10.8562513979 Force two-norm initial, final = 0.00878813 2.55485e-08 Force max component initial, final = 0.00615381 5.05768e-09 Final line search alpha, max atom move = 0.5 2.52884e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8065 | 1.8065 | 1.8065 | 0.0 | 83.55 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.10 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 6.06 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.03 Other | | 0.2217 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 84177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84177 -10.856836 -10.856836 -0.72490941 1.7524455 -1.6030416 -2.3241321 -10.856836 0 84200 -10.856839 -10.856839 -0.11527682 -0.18076093 -0.033289133 -0.1317804 -10.856839 0 84300 -10.856839 -10.856839 0.017971168 0.014106732 0.02730514 0.012501632 -10.856839 0 84400 -10.856839 -10.856839 -0.0028415182 -0.0012834038 -0.0020100713 -0.0052310795 -10.856839 0 84500 -10.856839 -10.856839 0.00090300782 0.0018100347 0.0014750358 -0.00057604705 -10.856839 0 84576 -10.856839 -10.856839 -0.00013472448 -0.00018855827 -0.00012738738 -8.8227785e-05 -10.856839 0 Loop time of 2.40627 on 1 procs for 399 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 = -10.8568357893 -10.8568390003 -10.8568390003 Force two-norm initial, final = 0.00883622 7.06881e-07 Force max component initial, final = 0.00609947 4.94821e-07 Final line search alpha, max atom move = 1 4.94821e-07 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 85.96 Neigh | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.09 Comm | 0.071435 | 0.071435 | 0.071435 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.03 Other | | 0.2634 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 84576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84576 -10.857414 -10.857414 -0.71566341 1.7808896 -1.640799 -2.2870809 -10.857414 0 84600 -10.857417 -10.857417 -0.035106363 -0.10610221 0.18159237 -0.18080925 -10.857417 0 84700 -10.857418 -10.857418 -0.00042049656 0.0009088255 -0.0010185074 -0.0011518078 -10.857418 0 84776 -10.857418 -10.857418 0.00017158181 0.00010451546 0.00039504595 1.518403e-05 -10.857418 0 Loop time of 1.22367 on 1 procs for 200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8574144541 -10.8574175751 -10.8574175751 Force two-norm initial, final = 0.00885255 2.30489e-06 Force max component initial, final = 0.00600209 1.03674e-06 Final line search alpha, max atom move = 1 1.03674e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 86.09 Neigh | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.18 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 2.26 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.03 Other | | 0.14 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 84776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84776 -10.857981 -10.857981 -0.70134509 1.8058216 -1.6758502 -2.2340066 -10.857981 0 84800 -10.857984 -10.857984 -0.083059944 -0.55065045 0.24993183 0.051538791 -10.857984 0 84900 -10.857984 -10.857984 -0.007242332 -0.025000143 0.0094903569 -0.0062172097 -10.857984 0 85000 -10.857984 -10.857984 0.00020327042 0.001341914 -0.00080320441 7.1101722e-05 -10.857984 0 85072 -10.857984 -10.857984 0.00097868653 0.0001846617 0.0019738877 0.00077751025 -10.857984 0 Loop time of 1.81379 on 1 procs for 296 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 = -10.8579810034 -10.8579840029 -10.8579840029 Force two-norm initial, final = 0.00883414 5.98793e-06 Force max component initial, final = 0.00586266 5.18007e-06 Final line search alpha, max atom move = 1 5.18007e-06 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 84.42 Neigh | 0.022854 | 0.022854 | 0.022854 | 0.0 | 1.26 Comm | 0.071914 | 0.071914 | 0.071914 | 0.0 | 3.96 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.03 Other | | 0.1871 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 85072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85072 -10.858532 -10.858532 -0.68452855 1.8237826 -1.7081229 -2.1692453 -10.858532 0 85100 -10.858535 -10.858535 0.21898626 0.088232852 0.29350879 0.27521713 -10.858535 0 85200 -10.858535 -10.858535 0.001030543 -0.0010275137 0.0029894039 0.0011297388 -10.858535 0 85300 -10.858535 -10.858535 -2.8763453e-05 0.0017286255 0.0017998243 -0.0036147402 -10.858535 0 85400 -10.858535 -10.858535 -0.00040619769 0.00095904676 -0.0023952639 0.00021762411 -10.858535 0 85442 -10.858535 -10.858535 -5.1700529e-05 -1.1571403e-05 -7.1940726e-05 -7.1589457e-05 -10.858535 0 Loop time of 2.23582 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8585321451 -10.8585349947 -10.8585349947 Force two-norm initial, final = 0.00878488 3.82683e-07 Force max component initial, final = 0.00569257 1.8879e-07 Final line search alpha, max atom move = 1 1.8879e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8657 | 1.8657 | 1.8657 | 0.0 | 83.45 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 1.01 Comm | 0.09472 | 0.09472 | 0.09472 | 0.0 | 4.24 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.03 Other | | 0.2519 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 85442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85442 -10.859064 -10.859064 -0.66767331 1.8340179 -1.7421456 -2.0948923 -10.859064 0 85500 -10.859067 -10.859067 -0.068105423 -0.084843928 -0.079587204 -0.039885137 -10.859067 0 85600 -10.859067 -10.859067 0.019618065 0.053570862 0.067816653 -0.062533319 -10.859067 0 85700 -10.859067 -10.859067 0.005180276 -0.0066200256 -0.0015848332 0.023745687 -10.859067 0 85800 -10.859067 -10.859067 -0.0020891844 0.0023787833 0.00073359549 -0.0093799321 -10.859067 0 85900 -10.859067 -10.859067 0.0023389062 0.0057236401 0.0051769745 -0.003883896 -10.859067 0 85917 -10.859067 -10.859067 0.00086060118 0.00062976521 0.00048997978 0.0014620586 -10.859067 0 Loop time of 2.84889 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 = -10.8590644302 -10.8590671098 -10.8590671098 Force two-norm initial, final = 0.00871415 4.43249e-06 Force max component initial, final = 0.00549733 3.83672e-06 Final line search alpha, max atom move = 1 3.83672e-06 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5418 | 2.5418 | 2.5418 | 0.0 | 89.22 Neigh | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.75 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 1.31 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.2472 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 85917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85917 -10.859574 -10.859574 -0.64707996 1.8370269 -1.7715645 -2.0067023 -10.859574 0 86000 -10.859577 -10.859577 -0.0011594089 -0.0097025712 -0.02564235 0.031866695 -10.859577 0 86100 -10.859577 -10.859577 -0.00065486327 -0.0039842303 -0.00049582232 0.0025154628 -10.859577 0 86200 -10.859577 -10.859577 -0.00030359549 -0.0018372043 -0.00082119724 0.0017476151 -10.859577 0 86300 -10.859577 -10.859577 0.00060236391 -0.0032478324 0.00521191 -0.00015698582 -10.859577 0 86400 -10.859577 -10.859577 6.3809666e-06 3.3075533e-05 8.6942871e-05 -0.0001008755 -10.859577 0 Loop time of 2.92289 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 = -10.8595742761 -10.8595767643 -10.8595767643 Force two-norm initial, final = 0.00860807 4.19777e-07 Force max component initial, final = 0.00526578 2.6471e-07 Final line search alpha, max atom move = 1 2.6471e-07 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5496 | 2.5496 | 2.5496 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058067 | 0.058067 | 0.058067 | 0.0 | 1.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3141 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 86400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86400 -10.860058 -10.860058 -0.62655171 1.8300794 -1.7998097 -1.9099248 -10.860058 0 86500 -10.86006 -10.86006 0.016533387 0.025595185 0.013496967 0.010508008 -10.86006 0 86600 -10.86006 -10.86006 -0.0060480793 -0.0053873797 -0.0036749005 -0.0090819576 -10.86006 0 86700 -10.86006 -10.86006 0.00045463241 0.00062320505 0.0015830991 -0.00084240689 -10.86006 0 86703 -10.86006 -10.86006 2.634684e-05 8.6060861e-05 -1.7072975e-05 1.0052633e-05 -10.86006 0 Loop time of 1.83682 on 1 procs for 303 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 = -10.8600579634 -10.8600602407 -10.8600602407 Force two-norm initial, final = 0.00847714 4.28619e-07 Force max component initial, final = 0.00501172 2.25812e-07 Final line search alpha, max atom move = 1 2.25812e-07 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071968 | 0.071968 | 0.071968 | 0.0 | 3.92 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.2251 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86703 -10.860512 -10.860512 -0.59845223 1.8267875 -1.8246866 -1.7974576 -10.860512 0 86800 -10.860514 -10.860514 0.00040609367 0.011461034 -0.0011656171 -0.0090771358 -10.860514 0 86900 -10.860514 -10.860514 0.0027540868 0.0028219023 0.0066589638 -0.0012186057 -10.860514 0 87000 -10.860514 -10.860514 1.5734941e-05 1.3409543e-05 8.7668458e-06 2.5028433e-05 -10.860514 0 87059 -10.860514 -10.860514 5.7736597e-08 4.5005657e-08 8.6163867e-08 4.2040268e-08 -10.860514 0 Loop time of 2.14272 on 1 procs for 356 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8605116778 -10.8605137268 -10.8605137268 Force two-norm initial, final = 0.00832894 5.8161e-09 Force max component initial, final = 0.00479347 1.51159e-09 Final line search alpha, max atom move = 0.5 7.55797e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8176 | 1.8176 | 1.8176 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053505 | 0.053505 | 0.053505 | 0.0 | 2.50 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.2708 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87059 -10.860932 -10.860932 -0.55948106 1.8332578 -1.8455491 -1.6661519 -10.860932 0 87100 -10.860933 -10.860933 -0.035562443 -0.064804057 -0.039830226 -0.0020530447 -10.860933 0 87200 -10.860933 -10.860933 -0.012525629 -0.018766815 -0.0074381767 -0.011371895 -10.860933 0 87281 -10.860933 -10.860933 -0.0008287261 -0.00069345319 0.0013897199 -0.003182445 -10.860933 0 Loop time of 1.34277 on 1 procs for 222 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 = -10.8609316432 -10.8609334493 -10.8609334493 Force two-norm initial, final = 0.00817082 9.41989e-06 Force max component initial, final = 0.0048426 8.35061e-06 Final line search alpha, max atom move = 1 8.35061e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028218 | 0.028218 | 0.028218 | 0.0 | 2.10 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.03 Other | | 0.08529 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87281 -10.861314 -10.861314 -0.5158851 1.8353733 -1.8618279 -1.5212006 -10.861314 0 87300 -10.861316 -10.861316 -0.0053362539 0.089133272 -0.10693537 0.0017933361 -10.861316 0 87400 -10.861316 -10.861316 0.029285208 0.03207114 0.021668018 0.034116467 -10.861316 0 87500 -10.861316 -10.861316 0.0012284701 0.0037403846 0.00036282376 -0.00041779803 -10.861316 0 87600 -10.861316 -10.861316 6.9147572e-05 0.00030345836 -0.00036650128 0.00027048563 -10.861316 0 87636 -10.861316 -10.861316 -3.3779167e-06 -2.9456605e-06 -4.8242653e-06 -2.3638244e-06 -10.861316 0 Loop time of 2.12285 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8613140894 -10.8613156451 -10.8613156451 Force two-norm initial, final = 0.00799249 3.53886e-07 Force max component initial, final = 0.00488523 5.78158e-08 Final line search alpha, max atom move = 0.5 2.89079e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053352 | 0.053352 | 0.053352 | 0.0 | 2.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.2468 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87636 -10.861655 -10.861655 -0.46566194 1.8364191 -1.8775812 -1.3558237 -10.861655 0 87700 -10.861657 -10.861657 -0.0038003683 -0.0046400492 -0.0037030584 -0.0030579974 -10.861657 0 87800 -10.861657 -10.861657 -0.0013337217 -0.00027196532 -0.0011141874 -0.0026150123 -10.861657 0 87900 -10.861657 -10.861657 3.0515754e-05 4.4092873e-05 -5.7784243e-05 0.00010523863 -10.861657 0 87991 -10.861657 -10.861657 -5.5708004e-10 -9.7846559e-10 -2.7206846e-10 -4.2070606e-10 -10.861657 0 Loop time of 2.12078 on 1 procs for 355 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.861655228 -10.8616565354 -10.8616565354 Force two-norm initial, final = 0.00780173 8.39948e-11 Force max component initial, final = 0.00492648 1.78648e-11 Final line search alpha, max atom move = 0.5 8.9324e-12 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8739 | 1.8739 | 1.8739 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053288 | 0.053288 | 0.053288 | 0.0 | 2.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.03 Other | | 0.1928 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87991 -10.861951 -10.861951 -0.40444916 1.850836 -1.8874199 -1.1767636 -10.861951 0 88000 -10.861952 -10.861952 0.43603546 0.23091365 -0.011050356 1.0882431 -10.861952 0 88100 -10.861952 -10.861952 0.0038972383 -0.0063686518 0.00050244711 0.01755792 -10.861952 0 88200 -10.861952 -10.861952 0.00032600578 -0.00018015401 -1.8989797e-05 0.0011771611 -10.861952 0 88263 -10.861952 -10.861952 -0.00024769009 -0.00020780572 -0.00081208806 0.0002768235 -10.861952 0 Loop time of 1.62927 on 1 procs for 272 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 = -10.8619513754 -10.8619524403 -10.8619524403 Force two-norm initial, final = 0.00762893 2.4685e-06 Force max component initial, final = 0.00495222 2.13082e-06 Final line search alpha, max atom move = 1 2.13082e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009692 | 0.009692 | 0.009692 | 0.0 | 0.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.03 Other | | 0.1682 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88263 -10.862199 -10.862199 -0.33793051 1.8638775 -1.8943606 -0.98330848 -10.862199 0 88300 -10.8622 -10.8622 0.059889965 -0.10652717 0.15482606 0.13137101 -10.8622 0 88400 -10.8622 -10.8622 0.011770685 0.0078610395 0.024443312 0.0030077025 -10.8622 0 88500 -10.8622 -10.8622 0.00013743701 0.00025108503 0.00014019611 2.1029896e-05 -10.8622 0 88600 -10.8622 -10.8622 1.5341567e-06 2.5669986e-06 -1.0599602e-06 3.0954318e-06 -10.8622 0 88618 -10.8622 -10.8622 -7.3832948e-09 -4.613611e-08 2.5992377e-09 2.1386988e-08 -10.8622 0 Loop time of 2.13842 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.862198972 -10.8621998152 -10.8621998152 Force two-norm initial, final = 0.00746234 1.32002e-08 Force max component initial, final = 0.00497036 2.6126e-09 Final line search alpha, max atom move = 0.5 1.3063e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.744 | 1.744 | 1.744 | 0.0 | 81.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094185 | 0.094185 | 0.094185 | 0.0 | 4.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.021094 | 0.021094 | 0.021094 | 0.0 | 0.99 Other | | 0.279 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88618 -10.862395 -10.862395 -0.26652908 1.8734233 -1.8960269 -0.77698362 -10.862395 0 88700 -10.862395 -10.862395 -0.005859921 -0.0021939759 -0.0082024944 -0.0071832929 -10.862395 0 88800 -10.862395 -10.862395 -0.0012812349 -0.0014980676 -0.0012735743 -0.0010720627 -10.862395 0 88869 -10.862395 -10.862395 6.0531375e-05 4.6796501e-05 -1.9790575e-05 0.0001545882 -10.862395 0 Loop time of 1.50354 on 1 procs for 251 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 = -10.8623945567 -10.862395206 -10.862395206 Force two-norm initial, final = 0.00730368 1.18456e-06 Force max component initial, final = 0.00497468 4.05601e-07 Final line search alpha, max atom move = 1 4.05601e-07 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 1.95 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.03 Other | | 0.2184 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88869 -10.862535 -10.862535 -0.19107315 1.8787137 -1.8947734 -0.55715981 -10.862535 0 88900 -10.862535 -10.862535 0.011842524 -0.024640577 0.062703442 -0.002535293 -10.862535 0 89000 -10.862535 -10.862535 -0.00046814016 -0.0067387529 0.0026569888 0.0026773436 -10.862535 0 89100 -10.862535 -10.862535 -0.0018006953 -0.0022482577 0.0030956293 -0.0062494576 -10.862535 0 89200 -10.862535 -10.862535 2.5157346e-05 -4.1739296e-05 0.00011791719 -7.0586022e-07 -10.862535 0 89216 -10.862535 -10.862535 8.8480623e-05 0.00026622606 0.00022377615 -0.00022456034 -10.862535 0 Loop time of 2.05553 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8625347874 -10.862535281 -10.862535281 Force two-norm initial, final = 0.00716407 1.15999e-06 Force max component initial, final = 0.00497135 6.98464e-07 Final line search alpha, max atom move = 1 6.98464e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093859 | 0.093859 | 0.093859 | 0.0 | 4.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.021013 | 0.021013 | 0.021013 | 0.0 | 1.02 Other | | 0.2168 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89216 -10.862616 -10.862616 -0.11159317 1.8798861 -1.8893951 -0.32527051 -10.862616 0 89300 -10.862617 -10.862617 -0.020794896 -0.025259261 -0.034542104 -0.0025833223 -10.862617 0 89400 -10.862617 -10.862617 0.018249141 0.0090613993 0.023795246 0.021890777 -10.862617 0 89499 -10.862617 -10.862617 3.2153857e-05 6.0824896e-05 3.145114e-05 4.185536e-06 -10.862617 0 Loop time of 1.69524 on 1 procs for 283 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 = -10.862616478 -10.8626168665 -10.8626168665 Force two-norm initial, final = 0.00705226 1.87622e-07 Force max component initial, final = 0.00495721 1.59578e-07 Final line search alpha, max atom move = 1 1.59578e-07 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 1.56 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.03 Other | | 0.1854 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89499 -10.862637 -10.862637 -0.028373226 1.8762446 -1.8805829 -0.080781367 -10.862637 0 89500 -10.862637 -10.862637 0.036804611 0.073091933 -0.0089173891 0.046239289 -10.862637 0 89600 -10.862637 -10.862637 0.0063290971 0.0072856742 0.006765853 0.0049357643 -10.862637 0 89700 -10.862637 -10.862637 -0.00016046789 0.00060038959 0.000862297 -0.0019440902 -10.862637 0 89800 -10.862637 -10.862637 -0.0011529141 -0.0009771222 -0.0011020498 -0.0013795702 -10.862637 0 89859 -10.862637 -10.862637 -2.177896e-07 9.3436955e-06 2.9771398e-05 -3.9768462e-05 -10.862637 0 Loop time of 2.14461 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8626366427 -10.8626369834 -10.8626369834 Force two-norm initial, final = 0.00697834 1.85001e-07 Force max component initial, final = 0.00493407 1.0434e-07 Final line search alpha, max atom move = 0.5 5.21701e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049413 | 0.049413 | 0.049413 | 0.0 | 2.30 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.2546 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:09:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 Created orthogonal box = (0 0 0) to (6.43342 3.71434 175.899) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57789 7.42867 9.09823 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.72228 -10.72228 179.39361 -33.774872 -33.774872 605.73058 -10.72228 0 100 -10.819179 -10.819179 2.5405395 -6.1656046 5.7821908 8.0050321 -10.819179 0 200 -10.819905 -10.819905 0.31220184 0.24612467 0.40615489 0.28432595 -10.819905 0 300 -10.820218 -10.820218 -0.13398884 0.12040957 -0.53828128 0.015905197 -10.820218 0 400 -10.820245 -10.820245 0.57020415 0.22757081 0.60857219 0.87446946 -10.820245 0 500 -10.820251 -10.820251 -0.14924571 -0.036408991 0.060502774 -0.47183091 -10.820251 0 600 -10.820255 -10.820255 -0.027178541 0.25339324 -0.48555033 0.15062147 -10.820255 0 700 -10.820257 -10.820257 0.28605001 0.26060043 0.1781304 0.4194192 -10.820257 0 800 -10.820258 -10.820258 -0.065627627 0.134916 0.043908336 -0.37570721 -10.820258 0 900 -10.849588 -10.849588 0.48377148 -0.94747124 0.9590291 1.4397566 -10.849588 0 1000 -10.857765 -10.857765 7.8388834 -6.8383019 46.588378 -16.233425 -10.857765 0 1100 -10.859397 -10.859397 -4.8498942 -0.10352765 -5.9698182 -8.4763367 -10.859397 0 1200 -10.860339 -10.860339 -0.62714148 -8.9596632 1.4987375 5.5795013 -10.860339 0 1300 -10.861171 -10.861171 8.2245943 -1.7392118 21.113225 5.2997691 -10.861171 0 1400 -10.862124 -10.862124 -0.71280294 -1.3963441 -0.37568044 -0.36638423 -10.862124 0 1500 -10.862298 -10.862298 0.92753024 -2.4952515 1.2886974 3.9891449 -10.862298 0 1600 -10.862462 -10.862462 -0.046898603 -0.017084848 -0.02810098 -0.095509982 -10.862462 0 1700 -10.862463 -10.862463 -0.11439005 -0.12530407 -0.14090493 -0.076961154 -10.862463 0 1800 -10.862463 -10.862463 0.013916597 0.02349303 -0.0025753728 0.020832133 -10.862463 0 1900 -10.862463 -10.862463 0.015309452 0.024331004 0.015454412 0.0061429411 -10.862463 0 2000 -10.862463 -10.862463 -0.0082402521 -0.013779554 -0.014124182 0.0031829795 -10.862463 0 2020 -10.862463 -10.862463 -0.00042568462 -0.00049146976 -0.00032191735 -0.00046366676 -10.862463 0 Loop time of 13.8258 on 1 procs for 2020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7222797885 -10.8624630767 -10.8624630767 Force two-norm initial, final = 1.67796 2.4981e-06 Force max component initial, final = 1.58912 1.29247e-06 Final line search alpha, max atom move = 1 1.29247e-06 Iterations, force evaluations = 2020 4032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 76.71 Neigh | 1.7883 | 1.7883 | 1.7883 | 0.0 | 12.93 Comm | 0.42984 | 0.42984 | 0.42984 | 0.0 | 3.11 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 526 Dangerous builds = 315 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 -10.719829 -10.719829 180.39536 67.679452 -133.4838 606.99044 -10.719829 0 2100 -10.815819 -10.815819 0.3629925 -6.8219509 7.6675098 0.2434186 -10.815819 0 2200 -10.840331 -10.840331 -4.5351727 8.8880046 -7.3061285 -15.187394 -10.840331 0 2300 -10.845463 -10.845463 2.7674723 3.1029907 3.0072312 2.192195 -10.845463 0 2400 -10.847173 -10.847173 2.8836157 2.2239626 1.2576618 5.1692227 -10.847173 0 2500 -10.848225 -10.848225 -3.6947766 3.5009594 -12.233801 -2.3514886 -10.848225 0 2600 -10.853822 -10.853822 -3.0973906 -5.1783584 -2.3824732 -1.7313401 -10.853822 0 2700 -10.859577 -10.859577 -0.079024619 -2.3963805 -3.1170324 5.276339 -10.859577 0 2800 -10.860124 -10.860124 1.7578714 1.738905 0.50998486 3.0247243 -10.860124 0 2900 -10.860783 -10.860783 -3.4509186 -1.7674869 -5.9249609 -2.6603081 -10.860783 0 3000 -10.861187 -10.861187 0.4987964 2.0290612 -0.87643771 0.34376568 -10.861187 0 3100 -10.861336 -10.861336 0.78355072 0.47796823 1.8714379 0.0012460649 -10.861336 0 3200 -10.86158 -10.86158 0.79996034 1.2023273 0.54464563 0.65290804 -10.86158 0 3300 -10.861715 -10.861715 -0.86880376 1.9306797 -2.2709074 -2.2661836 -10.861715 0 3400 -10.86179 -10.86179 0.2414067 0.28258085 0.14779798 0.29384126 -10.86179 0 3500 -10.86181 -10.86181 0.38250651 0.16072718 1.2468919 -0.26009952 -10.86181 0 3600 -10.861836 -10.861836 0.06151185 -0.026255419 0.12890453 0.081886437 -10.861836 0 3700 -10.861837 -10.861837 -0.035726256 0.096707526 -0.097666144 -0.10622015 -10.861837 0 3800 -10.861838 -10.861838 -0.51256042 -0.86320947 -0.14123798 -0.53323381 -10.861838 0 3900 -10.861838 -10.861838 -0.017980785 -0.039491475 0.0073870911 -0.021837971 -10.861838 0 4000 -10.861839 -10.861839 -0.048578851 -0.028549555 -0.03770811 -0.079478886 -10.861839 0 4100 -10.861839 -10.861839 -0.091669244 -0.017545486 -0.12341918 -0.13404306 -10.861839 0 4200 -10.861839 -10.861839 0.00183384 0.016450131 -0.024249954 0.013301343 -10.861839 0 4300 -10.861839 -10.861839 -0.0092284561 -0.01614328 0.0023352303 -0.013877319 -10.861839 0 4400 -10.861839 -10.861839 0.016149797 0.017757362 0.016455353 0.014236675 -10.861839 0 4500 -10.861839 -10.861839 0.00031729255 1.3251483e-05 0.0034194003 -0.0024807741 -10.861839 0 4600 -10.861839 -10.861839 -0.005308288 -0.0013575132 -0.0064286027 -0.0081387482 -10.861839 0 4700 -10.861839 -10.861839 -0.00070879339 -0.0026110288 -0.00079555138 0.0012802 -10.861839 0 4799 -10.861839 -10.861839 -5.7777881e-06 2.7294296e-05 0.0002352903 -0.00027991796 -10.861839 0 Loop time of 18.6701 on 1 procs for 2779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7198285249 -10.8618390202 -10.8618390202 Force two-norm initial, final = 1.72055 1.96988e-06 Force max component initial, final = 1.59253 7.34371e-07 Final line search alpha, max atom move = 1 7.34371e-07 Iterations, force evaluations = 2779 5551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.102 | 14.102 | 14.102 | 0.0 | 75.53 Neigh | 2.0633 | 2.0633 | 2.0633 | 0.0 | 11.05 Comm | 0.88164 | 0.88164 | 0.88164 | 0.0 | 4.72 Output | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.602 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 607 Dangerous builds = 368 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -10.839543 -10.839543 29.78889 -65.742026 66.283478 88.825219 -10.839543 0 4800 -10.839972 -10.839972 -27.067307 -37.313424 -13.592058 -30.29644 -10.839972 0 4900 -10.843383 -10.843383 -0.10978701 -0.48098417 -0.028096254 0.17971939 -10.843383 0 5000 -10.843401 -10.843401 -0.097740098 -0.079247402 -0.13227799 -0.081694901 -10.843401 0 5100 -10.843401 -10.843401 0.005652016 -0.0070632307 0.0091861543 0.014833124 -10.843401 0 5200 -10.843401 -10.843401 -0.018401571 -0.026110789 -0.019735965 -0.0093579586 -10.843401 0 5300 -10.843401 -10.843401 0.00030753297 0.00025274384 0.0003516968 0.00031815826 -10.843401 0 5400 -10.843401 -10.843401 -3.9973414e-05 -3.7110241e-05 -1.7310654e-05 -6.5499348e-05 -10.843401 0 5476 -10.843401 -10.843401 1.0584484e-07 9.6111029e-08 1.1422377e-07 1.0719973e-07 -10.843401 0 Loop time of 4.28777 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 = -10.8395434567 -10.8434013242 -10.8434013242 Force two-norm initial, final = 0.342701 6.11335e-10 Force max component initial, final = 0.233054 2.99662e-10 Final line search alpha, max atom move = 1 2.99662e-10 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5892 | 3.5892 | 3.5892 | 0.0 | 83.71 Neigh | 0.16755 | 0.16755 | 0.16755 | 0.0 | 3.91 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 2.92 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.017583 | 0.017583 | 0.017583 | 0.0 | 0.41 Other | | 0.3881 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5476 -10.843393 -10.843393 0.037986441 -0.0065569514 0.042109813 0.078406462 -10.843393 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 5476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5476 -10.843393 -10.843393 0.037986441 -0.0065569514 0.042109813 0.078406462 -10.843393 0 5500 -10.843393 -10.843393 -0.00071139842 0.0005953649 5.142927e-05 -0.0027809894 -10.843393 0 5600 -10.843393 -10.843393 -3.9067993e-05 -0.00010107258 6.9560977e-05 -8.5692379e-05 -10.843393 0 5700 -10.843393 -10.843393 1.7266401e-05 4.962542e-05 -1.6068259e-05 1.8242042e-05 -10.843393 0 5800 -10.843393 -10.843393 6.465767e-05 7.8371388e-05 4.0708908e-05 7.4892712e-05 -10.843393 0 5839 -10.843393 -10.843393 -1.5949101e-07 -2.9003624e-07 5.601486e-08 -2.4445165e-07 -10.843393 0 Loop time of 2.20724 on 1 procs for 363 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433926683 -10.8433926791 -10.8433926791 Force two-norm initial, final = 0.000249989 1.81236e-08 Force max component initial, final = 0.000205897 4.0924e-09 Final line search alpha, max atom move = 0.5 2.0462e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07401 | 0.07401 | 0.07401 | 0.0 | 3.35 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.1944 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5839 -10.843391 -10.843391 0.025638292 -0.0011335571 0.029126621 0.048921813 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 5839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5839 -10.843391 -10.843391 0.025638292 -0.0011335571 0.029126621 0.048921813 -10.843391 0 5900 -10.843391 -10.843391 0.0054921199 0.0088621369 0.0021218176 0.0054924054 -10.843391 0 6000 -10.843391 -10.843391 0.0010467547 0.00064812622 0.0017102909 0.00078184691 -10.843391 0 6100 -10.843391 -10.843391 7.6978316e-05 0.00011903115 3.1250583e-05 8.0653215e-05 -10.843391 0 6121 -10.843391 -10.843391 -5.7291565e-05 0.00011358452 -0.00019060597 -9.4853243e-05 -10.843391 0 Loop time of 1.69026 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433906784 -10.8433906866 -10.8433906866 Force two-norm initial, final = 0.00016782 6.48519e-07 Force max component initial, final = 0.00012847 5.00536e-07 Final line search alpha, max atom move = 1 5.00536e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050527 | 0.050527 | 0.050527 | 0.0 | 2.99 Output | 0.020397 | 0.020397 | 0.020397 | 0.0 | 1.21 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.03 Other | | 0.1687 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6121 -10.843395 -10.843395 0.012014629 0.0017005789 0.015734709 0.018608598 -10.843395 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: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 6121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6121 -10.843395 -10.843395 0.012014629 0.0017005789 0.015734709 0.018608598 -10.843395 0 6200 -10.843395 -10.843395 0.003569323 0.0062757152 0.0084322063 -0.0039999523 -10.843395 0 6300 -10.843395 -10.843395 -5.9119885e-05 -2.5595317e-05 -9.9956319e-05 -5.1808018e-05 -10.843395 0 6301 -10.843395 -10.843395 -1.1738897e-06 -1.6067296e-05 1.533106e-05 -2.7854333e-06 -10.843395 0 Loop time of 1.07885 on 1 procs for 180 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 = -10.8433953333 -10.8433953399 -10.8433953399 Force two-norm initial, final = 9.34107e-05 1.01093e-07 Force max component initial, final = 4.88666e-05 4.21931e-08 Final line search alpha, max atom move = 1 4.21931e-08 Iterations, force evaluations = 180 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9551 | 0.9551 | 0.9551 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083738 | 0.083738 | 0.083738 | 0.0 | 7.76 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.03 Other | | 0.03961 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6301 -10.843392 -10.843392 -0.00422639 -0.00092343231 -0.0062695437 -0.0054861941 -10.843392 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 6301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6301 -10.843392 -10.843392 -0.00422639 -0.00092343231 -0.0062695437 -0.0054861941 -10.843392 0 6400 -10.843392 -10.843392 0.0022495246 0.0040948503 0.002234055 0.00041966861 -10.843392 0 6438 -10.843392 -10.843392 -0.00065087259 -0.0012569283 -0.00029908523 -0.00039660423 -10.843392 0 Loop time of 0.820086 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.843392182 -10.8433921835 -10.8433921835 Force two-norm initial, final = 3.98158e-05 3.9371e-06 Force max component initial, final = 1.6464e-05 3.30072e-06 Final line search alpha, max atom move = 1 3.30072e-06 Iterations, force evaluations = 137 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73915 | 0.73915 | 0.73915 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048878 | 0.0048878 | 0.0048878 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Other | | 0.07575 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6438 -10.843391 -10.843391 -0.008455957 -0.0019097254 -0.0099176486 -0.013540497 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 6438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6438 -10.843391 -10.843391 -0.008455957 -0.0019097254 -0.0099176486 -0.013540497 -10.843391 0 6500 -10.843391 -10.843391 -0.00078926751 -0.00079336038 -0.00073830956 -0.00083613258 -10.843391 0 6600 -10.843391 -10.843391 -0.00027539141 -0.00034471153 -0.00056650754 8.504485e-05 -10.843391 0 6673 -10.843391 -10.843391 -9.5795309e-08 -5.8917241e-06 2.716868e-06 2.8874702e-06 -10.843391 0 Loop time of 1.42676 on 1 procs for 235 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 = -10.8433906848 -10.8433906866 -10.8433906866 Force two-norm initial, final = 5.64288e-05 2.97652e-08 Force max component initial, final = 3.55577e-05 1.54718e-08 Final line search alpha, max atom move = 1 1.54718e-08 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049172 | 0.049172 | 0.049172 | 0.0 | 3.45 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.03 Other | | 0.1434 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6673 -10.843391 -10.843391 -0.011241106 -8.3468311e-05 -0.012923867 -0.020715983 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 6673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6673 -10.843391 -10.843391 -0.011241106 -8.3468311e-05 -0.012923867 -0.020715983 -10.843391 0 6700 -10.843391 -10.843391 0.0014019244 0.0030881052 5.5786501e-05 0.0010618814 -10.843391 0 6800 -10.843391 -10.843391 0.00054968713 0.00023703141 0.00096821596 0.00044381402 -10.843391 0 6900 -10.843391 -10.843391 1.4765737e-05 7.3386879e-06 2.458978e-05 1.2368743e-05 -10.843391 0 6930 -10.843391 -10.843391 1.7478359e-06 -7.0598473e-07 3.5523512e-06 2.3971413e-06 -10.843391 0 Loop time of 1.55394 on 1 procs for 257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433908495 -10.8433908515 -10.8433908515 Force two-norm initial, final = 7.39817e-05 1.147e-08 Force max component initial, final = 5.44007e-05 9.32856e-09 Final line search alpha, max atom move = 1 9.32856e-09 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066177 | 0.066177 | 0.066177 | 0.0 | 4.26 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.03 Other | | 0.1053 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6930 -10.843391 -10.843391 0.0060215822 -0.0001120274 0.0068767601 0.011300014 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 6930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6930 -10.843391 -10.843391 0.0060215822 -0.0001120274 0.0068767601 0.011300014 -10.843391 0 7000 -10.843391 -10.843391 -0.00035429649 -0.00026322191 -0.00038015989 -0.00041950766 -10.843391 0 Loop time of 0.406727 on 1 procs for 70 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 = -10.8433905607 -10.8433905612 -10.8433905612 Force two-norm initial, final = 3.94721e-05 1.72285e-06 Force max component initial, final = 2.96741e-05 1.10164e-06 Final line search alpha, max atom move = 1 1.10164e-06 Iterations, force evaluations = 70 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3965 | 0.3965 | 0.3965 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Other | | 0.007642 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7000 -10.843391 -10.843391 0.0048766505 -7.2579593e-05 0.0056792251 0.0090233059 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7000 -10.843391 -10.843391 0.0048766505 -7.2579593e-05 0.0056792251 0.0090233059 -10.843391 0 7100 -10.843391 -10.843391 0.00047455873 -0.00069442417 0.0010337591 0.0010843413 -10.843391 0 7200 -10.843391 -10.843391 0.0012673444 0.0011679152 0.0012937404 0.0013403775 -10.843391 0 7300 -10.843391 -10.843391 2.2282451e-05 0.00024539799 -0.00016130435 -1.7246287e-05 -10.843391 0 7330 -10.843391 -10.843391 0.00010208512 0.00046299114 -0.00019928526 4.2549477e-05 -10.843391 0 Loop time of 2.02704 on 1 procs for 330 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 = -10.8433906862 -10.8433906866 -10.8433906866 Force two-norm initial, final = 3.34123e-05 1.33543e-06 Force max component initial, final = 2.36954e-05 1.21583e-06 Final line search alpha, max atom move = 1 1.21583e-06 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8272 | 1.8272 | 1.8272 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069098 | 0.069098 | 0.069098 | 0.0 | 3.41 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.03 Other | | 0.13 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7330 -10.843391 -10.843391 -0.0024091769 0.00034004164 -0.0031256851 -0.0044418873 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7330 -10.843391 -10.843391 -0.0024091769 0.00034004164 -0.0031256851 -0.0044418873 -10.843391 0 7400 -10.843391 -10.843391 -8.7173261e-05 0.00035570979 -6.5803839e-05 -0.00055142573 -10.843391 0 7500 -10.843391 -10.843391 -2.2159751e-06 -4.8298242e-06 -1.6564457e-05 1.4746356e-05 -10.843391 0 7525 -10.843391 -10.843391 6.5558482e-07 8.6608344e-07 -4.7304064e-07 1.5737117e-06 -10.843391 0 Loop time of 1.17989 on 1 procs for 195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433905719 -10.843390572 -10.843390572 Force two-norm initial, final = 1.69093e-05 5.64793e-09 Force max component initial, final = 1.16645e-05 4.1326e-09 Final line search alpha, max atom move = 1 4.1326e-09 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027303 | 0.027303 | 0.027303 | 0.0 | 2.31 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.03 Other | | 0.1029 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7525 -10.843391 -10.843391 -0.0027162569 -6.5587748e-05 -0.003131913 -0.00495127 -10.843391 0 Loop time of 3.09944e-06 on 1 procs for 0 steps with 116 atoms 774333.0% 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 | | 3.099e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7525 -10.843391 -10.843391 -0.0027162569 -6.5587748e-05 -0.003131913 -0.00495127 -10.843391 0 7600 -10.843391 -10.843391 0.000461335 0.00049772737 0.00045130295 0.00043497469 -10.843391 0 7700 -10.843391 -10.843391 -3.9883715e-07 -1.9587343e-07 -4.4582709e-07 -5.5481092e-07 -10.843391 0 7702 -10.843391 -10.843391 1.7248383e-07 -4.2569603e-07 4.5337534e-07 4.8977217e-07 -10.843391 0 Loop time of 1.04054 on 1 procs for 177 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 = -10.8433905611 -10.8433905612 -10.8433905612 Force two-norm initial, final = 1.79077e-05 2.64919e-09 Force max component initial, final = 1.30022e-05 1.28615e-09 Final line search alpha, max atom move = 0.5 6.43077e-10 Iterations, force evaluations = 177 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89289 | 0.89289 | 0.89289 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.03 Other | | 0.1207 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7702 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7702 -10.843391 -10.843391 -0.0029113739 1.4387218e-05 -0.0033339315 -0.0054145774 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7702 -10.843391 -10.843391 -0.0029113739 1.4387218e-05 -0.0033339315 -0.0054145774 -10.843391 0 7800 -10.843391 -10.843391 -9.1397912e-05 5.1852883e-05 -8.85083e-05 -0.00023753832 -10.843391 0 7883 -10.843391 -10.843391 -0.00023899185 -0.00050697929 -8.5649744e-05 -0.00012434651 -10.843391 0 Loop time of 1.07819 on 1 procs for 181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433906543 -10.8433906544 -10.8433906544 Force two-norm initial, final = 1.91131e-05 1.39489e-06 Force max component initial, final = 1.42188e-05 1.33134e-06 Final line search alpha, max atom move = 1 1.33134e-06 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9376 | 0.9376 | 0.9376 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.03 Other | | 0.1174 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7883 -10.843391 -10.843391 0.0012413953 -0.00052455427 0.0016070985 0.0026416418 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7883 -10.843391 -10.843391 0.0012413953 -0.00052455427 0.0016070985 0.0026416418 -10.843391 0 7900 -10.843391 -10.843391 8.4833462e-05 0.00018459339 0.00019570612 -0.00012579912 -10.843391 0 7946 -10.843391 -10.843391 7.8228707e-05 0.00013595852 3.9170827e-05 5.9556774e-05 -10.843391 0 Loop time of 0.377835 on 1 procs for 63 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 = -10.8433905948 -10.8433905948 -10.8433905948 Force two-norm initial, final = 9.46841e-06 4.413e-07 Force max component initial, final = 6.93701e-06 3.5703e-07 Final line search alpha, max atom move = 1 3.5703e-07 Iterations, force evaluations = 63 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30759 | 0.30759 | 0.30759 | 0.0 | 81.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 6.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Other | | 0.04734 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -10.843391 -10.843391 0.0015099961 0.00013877885 0.001681187 0.0027100224 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 7946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -10.843391 -10.843391 0.0015099961 0.00013877885 0.001681187 0.0027100224 -10.843391 0 8000 -10.843391 -10.843391 0.00012905184 -0.00012825307 -5.0471031e-05 0.00056587963 -10.843391 0 8041 -10.843391 -10.843391 1.5833017e-05 5.254928e-05 -6.8085698e-06 1.7583416e-06 -10.843391 0 Loop time of 0.566606 on 1 procs for 95 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433905612 -10.8433905612 -10.8433905612 Force two-norm initial, final = 9.57957e-06 2.12101e-07 Force max component initial, final = 7.11658e-06 1.37996e-07 Final line search alpha, max atom move = 0.5 6.89978e-08 Iterations, force evaluations = 95 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49174 | 0.49174 | 0.49174 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003365 | 0.003365 | 0.003365 | 0.0 | 0.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Other | | 0.07129 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8041 -10.843391 -10.843391 0.0013989271 7.5679089e-05 0.0015844653 0.0025366368 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 8041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8041 -10.843391 -10.843391 0.0013989271 7.5679089e-05 0.0015844653 0.0025366368 -10.843391 0 8054 -10.843391 -10.843391 -6.1074775e-06 2.4718901e-05 -5.8343909e-05 1.5302575e-05 -10.843391 0 Loop time of 0.0703509 on 1 procs for 13 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433905536 -10.8433905536 -10.8433905536 Force two-norm initial, final = 9.12306e-06 6.71025e-07 Force max component initial, final = 6.66127e-06 2.87111e-07 Final line search alpha, max atom move = 0.5 1.43556e-07 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052135 | 0.052135 | 0.052135 | 0.0 | 74.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.01774 | | | 25.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8054 -10.843391 -10.843391 0.0013283292 6.8108907e-05 0.0014822055 0.0024346731 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 8054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8054 -10.843391 -10.843391 0.0013283292 6.8108907e-05 0.0014822055 0.0024346731 -10.843391 0 8100 -10.843391 -10.843391 2.2962793e-05 -0.00026377467 -0.0001768142 0.00050947725 -10.843391 0 8136 -10.843391 -10.843391 -0.00026924693 -0.00023475201 -0.00023053335 -0.00034245542 -10.843391 0 Loop time of 0.470318 on 1 procs for 82 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 = -10.8433905719 -10.843390572 -10.843390572 Force two-norm initial, final = 8.79259e-06 1.28554e-06 Force max component initial, final = 6.39351e-06 8.99296e-07 Final line search alpha, max atom move = 1 8.99296e-07 Iterations, force evaluations = 82 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38116 | 0.38116 | 0.38116 | 0.0 | 81.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Other | | 0.0861 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8136 -10.843391 -10.843391 -0.00093028909 -0.00025895756 -0.00099441443 -0.0015374953 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 8136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8136 -10.843391 -10.843391 -0.00093028909 -0.00025895756 -0.00099441443 -0.0015374953 -10.843391 0 8146 -10.843391 -10.843391 6.3688137e-06 -6.459818e-05 -5.1780947e-05 0.00013548557 -10.843391 0 Loop time of 0.071408 on 1 procs for 10 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8433905595 -10.8433905596 -10.8433905596 Force two-norm initial, final = 5.37569e-06 6.3378e-07 Force max component initial, final = 4.0375e-06 3.55788e-07 Final line search alpha, max atom move = 0.5 1.77894e-07 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069979 | 0.069979 | 0.069979 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.03 Other | | 0.00106 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8146 -10.843391 -10.843391 -0.00066684098 -8.374828e-05 -0.00082834268 -0.001088432 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 8146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8146 -10.843391 -10.843391 -0.00066684098 -8.374828e-05 -0.00082834268 -0.001088432 -10.843391 0 8177 -10.843391 -10.843391 4.2674248e-05 0.00030160461 -4.3566744e-07 -0.00017314619 -10.843391 0 Loop time of 0.186109 on 1 procs for 31 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433905536 -10.8433905536 -10.8433905536 Force two-norm initial, final = 4.28756e-06 9.33041e-07 Force max component initial, final = 2.85825e-06 7.92021e-07 Final line search alpha, max atom move = 1 7.92021e-07 Iterations, force evaluations = 31 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16134 | 0.16134 | 0.16134 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Other | | 0.02364 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8177 -10.843391 -10.843391 -0.00064271821 0.00028750943 -0.00078968554 -0.0014259785 -10.843391 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: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 8177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8177 -10.843391 -10.843391 -0.00064271821 0.00028750943 -0.00078968554 -0.0014259785 -10.843391 0 8184 -10.843391 -10.843391 -0.0012648204 -0.0012043424 -0.0012156561 -0.0013744626 -10.843391 0 Loop time of 0.0276151 on 1 procs for 7 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8433905542 -10.8433905542 -10.8433905542 Force two-norm initial, final = 4.91463e-06 5.7836e-06 Force max component initial, final = 3.74465e-06 3.60937e-06 Final line search alpha, max atom move = 1 3.60937e-06 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026617 | 0.026617 | 0.026617 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Other | | 0.0007415 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 Created orthogonal box = (0 0 0) to (6.43342 3.71434 175.899) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57789 7.42867 9.09823 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.72228 -10.72228 179.39361 -33.774872 -33.774872 605.73058 -10.72228 0 100 -10.819179 -10.819179 2.5405395 -6.1656046 5.7821908 8.0050321 -10.819179 0 200 -10.819905 -10.819905 0.31220184 0.24612467 0.40615489 0.28432595 -10.819905 0 300 -10.820218 -10.820218 -0.13398884 0.12040957 -0.53828128 0.015905197 -10.820218 0 400 -10.820245 -10.820245 0.57020415 0.22757081 0.60857219 0.87446946 -10.820245 0 500 -10.820251 -10.820251 -0.14924571 -0.036408991 0.060502774 -0.47183091 -10.820251 0 600 -10.820255 -10.820255 -0.027178541 0.25339324 -0.48555033 0.15062147 -10.820255 0 700 -10.820257 -10.820257 0.28605001 0.26060043 0.1781304 0.4194192 -10.820257 0 800 -10.820258 -10.820258 -0.065627627 0.134916 0.043908336 -0.37570721 -10.820258 0 900 -10.849588 -10.849588 0.48377148 -0.94747124 0.9590291 1.4397566 -10.849588 0 1000 -10.857765 -10.857765 7.8388834 -6.8383019 46.588378 -16.233425 -10.857765 0 1100 -10.859397 -10.859397 -4.8498942 -0.10352765 -5.9698182 -8.4763367 -10.859397 0 1200 -10.860339 -10.860339 -0.62714148 -8.9596632 1.4987375 5.5795013 -10.860339 0 1300 -10.861171 -10.861171 8.2245943 -1.7392118 21.113225 5.2997691 -10.861171 0 1400 -10.862124 -10.862124 -0.71280294 -1.3963441 -0.37568044 -0.36638423 -10.862124 0 1500 -10.862298 -10.862298 0.92753024 -2.4952515 1.2886974 3.9891449 -10.862298 0 1600 -10.862462 -10.862462 -0.046898603 -0.017084848 -0.02810098 -0.095509982 -10.862462 0 1700 -10.862463 -10.862463 -0.11439005 -0.12530407 -0.14090493 -0.076961154 -10.862463 0 1800 -10.862463 -10.862463 0.013916597 0.02349303 -0.0025753728 0.020832133 -10.862463 0 1900 -10.862463 -10.862463 0.015309452 0.024331004 0.015454412 0.0061429411 -10.862463 0 2000 -10.862463 -10.862463 -0.0082402521 -0.013779554 -0.014124182 0.0031829795 -10.862463 0 2020 -10.862463 -10.862463 -0.00042568462 -0.00049146976 -0.00032191735 -0.00046366676 -10.862463 0 Loop time of 13.8519 on 1 procs for 2020 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 = -10.7222797885 -10.8624630767 -10.8624630767 Force two-norm initial, final = 1.67796 2.4981e-06 Force max component initial, final = 1.58912 1.29247e-06 Final line search alpha, max atom move = 1 1.29247e-06 Iterations, force evaluations = 2020 4032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8299 | 9.8299 | 9.8299 | 0.0 | 70.96 Neigh | 1.6959 | 1.6959 | 1.6959 | 0.0 | 12.24 Comm | 0.56883 | 0.56883 | 0.56883 | 0.0 | 4.11 Output | 0.041385 | 0.041385 | 0.041385 | 0.0 | 0.30 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.716 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 526 Dangerous builds = 315 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 -10.719829 -10.719829 180.39536 67.679452 -133.4838 606.99044 -10.719829 0 2100 -10.815819 -10.815819 0.3629925 -6.8219509 7.6675098 0.2434186 -10.815819 0 2200 -10.840331 -10.840331 -4.5351727 8.8880046 -7.3061285 -15.187394 -10.840331 0 2300 -10.845463 -10.845463 2.7674723 3.1029907 3.0072312 2.192195 -10.845463 0 2400 -10.847173 -10.847173 2.8836157 2.2239626 1.2576618 5.1692227 -10.847173 0 2500 -10.848225 -10.848225 -3.6947766 3.5009594 -12.233801 -2.3514886 -10.848225 0 2600 -10.853822 -10.853822 -3.0973906 -5.1783584 -2.3824732 -1.7313401 -10.853822 0 2700 -10.859577 -10.859577 -0.079024619 -2.3963805 -3.1170324 5.276339 -10.859577 0 2800 -10.860124 -10.860124 1.7578714 1.738905 0.50998486 3.0247243 -10.860124 0 2900 -10.860783 -10.860783 -3.4509186 -1.7674869 -5.9249609 -2.6603081 -10.860783 0 3000 -10.861187 -10.861187 0.4987964 2.0290612 -0.87643771 0.34376568 -10.861187 0 3100 -10.861336 -10.861336 0.78355072 0.47796823 1.8714379 0.0012460649 -10.861336 0 3200 -10.86158 -10.86158 0.79996034 1.2023273 0.54464563 0.65290804 -10.86158 0 3300 -10.861715 -10.861715 -0.86880376 1.9306797 -2.2709074 -2.2661836 -10.861715 0 3400 -10.86179 -10.86179 0.2414067 0.28258085 0.14779798 0.29384126 -10.86179 0 3500 -10.86181 -10.86181 0.38250651 0.16072718 1.2468919 -0.26009952 -10.86181 0 3600 -10.861836 -10.861836 0.06151185 -0.026255419 0.12890453 0.081886437 -10.861836 0 3700 -10.861837 -10.861837 -0.035726256 0.096707526 -0.097666144 -0.10622015 -10.861837 0 3800 -10.861838 -10.861838 -0.51256042 -0.86320947 -0.14123798 -0.53323381 -10.861838 0 3900 -10.861838 -10.861838 -0.017980785 -0.039491475 0.0073870911 -0.021837971 -10.861838 0 4000 -10.861839 -10.861839 -0.048578851 -0.028549555 -0.03770811 -0.079478886 -10.861839 0 4100 -10.861839 -10.861839 -0.091669244 -0.017545486 -0.12341918 -0.13404306 -10.861839 0 4200 -10.861839 -10.861839 0.00183384 0.016450131 -0.024249954 0.013301343 -10.861839 0 4300 -10.861839 -10.861839 -0.0092284561 -0.01614328 0.0023352303 -0.013877319 -10.861839 0 4400 -10.861839 -10.861839 0.016149797 0.017757362 0.016455353 0.014236675 -10.861839 0 4500 -10.861839 -10.861839 0.00031729255 1.3251483e-05 0.0034194003 -0.0024807741 -10.861839 0 4600 -10.861839 -10.861839 -0.005308288 -0.0013575132 -0.0064286027 -0.0081387482 -10.861839 0 4700 -10.861839 -10.861839 -0.00070879339 -0.0026110288 -0.00079555138 0.0012802 -10.861839 0 4799 -10.861839 -10.861839 -5.7777881e-06 2.7294296e-05 0.0002352903 -0.00027991796 -10.861839 0 Loop time of 18.6119 on 1 procs for 2779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7198285249 -10.8618390202 -10.8618390202 Force two-norm initial, final = 1.72055 1.96988e-06 Force max component initial, final = 1.59253 7.34371e-07 Final line search alpha, max atom move = 1 7.34371e-07 Iterations, force evaluations = 2779 5551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 74.87 Neigh | 1.8706 | 1.8706 | 1.8706 | 0.0 | 10.05 Comm | 0.81211 | 0.81211 | 0.81211 | 0.0 | 4.36 Output | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.994 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 607 Dangerous builds = 368 Displacing atoms ... WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -10.862638 -10.862638 -0.60882802 0.026254777 -0.32079786 -1.531941 -10.862638 0 4800 -10.862639 -10.862639 0.19663842 0.40577996 0.25234843 -0.068213119 -10.862639 0 4900 -10.862639 -10.862639 0.0017271656 0.0041310517 0.0026941573 -0.0016437123 -10.862639 0 5000 -10.862639 -10.862639 0.0050600181 0.00536777 0.0064953227 0.0033169617 -10.862639 0 5100 -10.862639 -10.862639 1.9284862e-05 1.0948612e-05 1.7955645e-05 2.8950329e-05 -10.862639 0 5156 -10.862639 -10.862639 9.0498773e-06 5.3413262e-06 1.2067358e-05 9.7409477e-06 -10.862639 0 Loop time of 2.1322 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 = -10.8626384655 -10.8626389821 -10.8626389821 Force two-norm initial, final = 0.0041205 4.31585e-08 Force max component initial, final = 0.00401942 3.1661e-08 Final line search alpha, max atom move = 1 3.1661e-08 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8278 | 1.8278 | 1.8278 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 2.51 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.021014 | 0.021014 | 0.021014 | 0.0 | 0.99 Other | | 0.2297 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5156 -10.839898 -10.839898 30.328909 -65.712494 66.603812 90.095409 -10.839898 0 5200 -10.843673 -10.843673 -4.3092333 8.0362965 -14.482439 -6.481558 -10.843673 0 5300 -10.843814 -10.843814 0.039454185 0.0052146201 0.050927906 0.062220028 -10.843814 0 5400 -10.843815 -10.843815 0.0044680408 -0.0030139442 0.00085234453 0.015565722 -10.843815 0 5500 -10.843815 -10.843815 2.5637017e-05 -2.0934013e-05 6.3944762e-05 3.3900303e-05 -10.843815 0 5556 -10.843815 -10.843815 1.0940648e-05 -1.250272e-05 1.5059749e-05 3.0264915e-05 -10.843815 0 Loop time of 2.56886 on 1 procs for 400 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 = -10.8398976466 -10.8438145145 -10.8438145145 Force two-norm initial, final = 0.345417 2.11885e-07 Force max component initial, final = 0.236382 7.93774e-08 Final line search alpha, max atom move = 1 7.93774e-08 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1339 | 2.1339 | 2.1339 | 0.0 | 83.07 Neigh | 0.064134 | 0.064134 | 0.064134 | 0.0 | 2.50 Comm | 0.057293 | 0.057293 | 0.057293 | 0.0 | 2.23 Output | 0.020451 | 0.020451 | 0.020451 | 0.0 | 0.80 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.03 Other | | 0.2923 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5556 -10.843805 -10.843805 0.020311292 -0.0013213434 0.018844152 0.043411068 -10.843805 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 5556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5556 -10.843805 -10.843805 0.020311292 -0.0013213434 0.018844152 0.043411068 -10.843805 0 5600 -10.843805 -10.843805 -0.0057440005 -0.013048451 -0.0078911601 0.0037076091 -10.843805 0 5700 -10.843805 -10.843805 0.0022141382 0.00016952329 0.0047392051 0.0017336862 -10.843805 0 5800 -10.843805 -10.843805 6.1042495e-06 -4.4035086e-05 6.859508e-05 -6.2472462e-06 -10.843805 0 5900 -10.843805 -10.843805 -1.2604477e-06 -1.6853594e-06 -5.8569373e-07 -1.5102899e-06 -10.843805 0 5926 -10.843805 -10.843805 1.5824564e-07 4.7363333e-07 -2.9063564e-07 2.9173923e-07 -10.843805 0 Loop time of 2.21409 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438051842 -10.8438051911 -10.8438051911 Force two-norm initial, final = 0.000142199 1.74303e-09 Force max component initial, final = 0.000113997 1.24376e-09 Final line search alpha, max atom move = 1 1.24376e-09 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8544 | 1.8544 | 1.8544 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 5.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.03 Other | | 0.2436 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -10.843802 -10.843802 0.005890706 -0.00042231864 0.0054909254 0.012603511 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 5926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -10.843802 -10.843802 0.005890706 -0.00042231864 0.0054909254 0.012603511 -10.843802 0 6000 -10.843802 -10.843802 0.0041612286 0.0055542659 0.0057275244 0.0012018955 -10.843802 0 6100 -10.843802 -10.843802 0.00014407371 -0.00035528886 -0.0002803328 0.0010678428 -10.843802 0 6157 -10.843802 -10.843802 6.8797351e-06 2.0597649e-05 1.4179769e-05 -1.4138213e-05 -10.843802 0 Loop time of 1.38875 on 1 procs for 231 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 = -10.843802476 -10.8438024819 -10.8438024819 Force two-norm initial, final = 7.36556e-05 9.13489e-08 Force max component initial, final = 3.30968e-05 5.40894e-08 Final line search alpha, max atom move = 1 5.40894e-08 Iterations, force evaluations = 231 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2162 | 1.2162 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065384 | 0.065384 | 0.065384 | 0.0 | 4.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.03 Other | | 0.1066 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6157 -10.843806 -10.843806 -0.0085065294 0.0004937918 -0.0078287588 -0.018184621 -10.843806 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 6157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6157 -10.843806 -10.843806 -0.0085065294 0.0004937918 -0.0078287588 -0.018184621 -10.843806 0 6200 -10.843806 -10.843806 0.00031873141 0.00034091582 0.00033361951 0.00028165889 -10.843806 0 6300 -10.843806 -10.843806 0.00059936835 0.0004044945 0.0012135704 0.00018004015 -10.843806 0 6391 -10.843806 -10.843806 -5.7900322e-06 7.7999183e-06 -1.0325091e-05 -1.4844924e-05 -10.843806 0 Loop time of 1.4161 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438063801 -10.8438063862 -10.8438063862 Force two-norm initial, final = 8.29765e-05 6.54762e-08 Force max component initial, final = 4.77528e-05 3.89828e-08 Final line search alpha, max atom move = 1 3.89828e-08 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.03 Other | | 0.1272 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6391 -10.843804 -10.843804 0.0060661304 -0.00033267892 0.0055873114 0.012943759 -10.843804 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 6391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6391 -10.843804 -10.843804 0.0060661304 -0.00033267892 0.0055873114 0.012943759 -10.843804 0 6400 -10.843804 -10.843804 -0.022306419 -0.019917773 -0.025812787 -0.021188695 -10.843804 0 6500 -10.843804 -10.843804 0.0010241792 0.0016453877 0.00037190092 0.001055249 -10.843804 0 6600 -10.843804 -10.843804 -1.0723287e-06 -2.2282149e-06 1.3261875e-05 -1.4250646e-05 -10.843804 0 6700 -10.843804 -10.843804 -7.1606007e-09 -1.9623634e-08 2.2100283e-09 -4.068196e-09 -10.843804 0 6706 -10.843804 -10.843804 -5.0217005e-09 3.3084781e-09 -1.7491112e-08 -8.8246743e-10 -10.843804 0 Loop time of 1.90909 on 1 procs for 315 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 = -10.8438036058 -10.8438036074 -10.8438036074 Force two-norm initial, final = 4.94879e-05 7.65083e-11 Force max component initial, final = 3.39903e-05 4.59316e-11 Final line search alpha, max atom move = 1 4.59316e-11 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088994 | 0.088994 | 0.088994 | 0.0 | 4.66 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.03 Other | | 0.1729 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6706 -10.843802 -10.843802 0.0024704279 -0.00011720165 0.0022637614 0.0052647239 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 6706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6706 -10.843802 -10.843802 0.0024704279 -0.00011720165 0.0022637614 0.0052647239 -10.843802 0 6800 -10.843802 -10.843802 7.3333584e-06 9.3353873e-06 -6.709621e-06 1.9374309e-05 -10.843802 0 6900 -10.843802 -10.843802 3.4319832e-07 5.203617e-07 2.0724468e-07 3.0198858e-07 -10.843802 0 Loop time of 1.17851 on 1 procs for 194 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438024805 -10.8438024819 -10.8438024819 Force two-norm initial, final = 3.53844e-05 1.91518e-09 Force max component initial, final = 1.38252e-05 1.36647e-09 Final line search alpha, max atom move = 0.5 6.83235e-10 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 2.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.03 Other | | 0.1229 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6900 -10.843803 -10.843803 -0.0011301139 0.00010771706 -0.0010695655 -0.0024284933 -10.843803 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 6900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6900 -10.843803 -10.843803 -0.0011301139 0.00010771706 -0.0010695655 -0.0024284933 -10.843803 0 7000 -10.843803 -10.843803 -0.0010535502 0.0030184217 0.0034875951 -0.0096666674 -10.843803 0 7060 -10.843803 -10.843803 -7.8182033e-05 -3.7915775e-05 -0.00010606957 -9.0560755e-05 -10.843803 0 Loop time of 0.966359 on 1 procs for 160 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438030084 -10.8438030098 -10.8438030098 Force two-norm initial, final = 3.26505e-05 3.86444e-07 Force max component initial, final = 1.23972e-05 2.78539e-07 Final line search alpha, max atom move = 1 2.78539e-07 Iterations, force evaluations = 160 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82004 | 0.82004 | 0.82004 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026251 | 0.026251 | 0.026251 | 0.0 | 2.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.03 Other | | 0.1197 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7060 -10.843803 -10.843803 0.00094070632 -0.00011763296 0.00084774759 0.0020920043 -10.843803 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 7060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7060 -10.843803 -10.843803 0.00094070632 -0.00011763296 0.00084774759 0.0020920043 -10.843803 0 7100 -10.843803 -10.843803 -0.00072145616 -0.00022890618 -0.00015797765 -0.0017774846 -10.843803 0 7200 -10.843803 -10.843803 -6.9559036e-06 -8.0677419e-05 2.2113246e-05 3.7696462e-05 -10.843803 0 7300 -10.843803 -10.843803 1.1702131e-07 1.2735261e-07 1.0664029e-06 -8.4269159e-07 -10.843803 0 7400 -10.843803 -10.843803 -9.9483698e-09 -7.0477386e-09 -2.324639e-08 4.4901907e-10 -10.843803 0 7472 -10.843803 -10.843803 -5.532177e-11 -1.2374372e-10 -2.1643413e-10 1.7421254e-10 -10.843803 0 Loop time of 2.47289 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 = -10.8438025389 -10.8438025392 -10.8438025392 Force two-norm initial, final = 1.70391e-05 1.34952e-12 Force max component initial, final = 6.39693e-06 5.68356e-13 Final line search alpha, max atom move = 1 5.68356e-13 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1108 | 2.1108 | 2.1108 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067751 | 0.067751 | 0.067751 | 0.0 | 2.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.86 Other | | 0.273 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7472 -10.843802 -10.843802 0.00011867797 -2.3598366e-05 0.00012043357 0.0002591987 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 7472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7472 -10.843802 -10.843802 0.00011867797 -2.3598366e-05 0.00012043357 0.0002591987 -10.843802 0 7500 -10.843802 -10.843802 0.00020583821 0.00025562276 0.00027311449 8.8777388e-05 -10.843802 0 7572 -10.843802 -10.843802 5.1201182e-07 -1.953057e-06 4.0970168e-08 3.4481222e-06 -10.843802 0 Loop time of 0.587983 on 1 procs for 100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438024816 -10.8438024819 -10.8438024819 Force two-norm initial, final = 1.59498e-05 2.01843e-08 Force max component initial, final = 5.99529e-06 9.05477e-09 Final line search alpha, max atom move = 1 9.05477e-09 Iterations, force evaluations = 100 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53276 | 0.53276 | 0.53276 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035675 | 0.0035675 | 0.0035675 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Other | | 0.05143 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7572 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7572 -10.843803 -10.843803 -0.00078101445 3.0572925e-05 -0.00071289979 -0.0016607165 -10.843803 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 7572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7572 -10.843803 -10.843803 -0.00078101445 3.0572925e-05 -0.00071289979 -0.0016607165 -10.843803 0 7600 -10.843803 -10.843803 0.0028246875 -0.00077196298 0.0061712531 0.0030747725 -10.843803 0 7695 -10.843803 -10.843803 1.2027582e-05 -0.00014918892 0.00016563034 1.9641324e-05 -10.843803 0 Loop time of 0.754764 on 1 procs for 123 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 = -10.8438028376 -10.843802838 -10.843802838 Force two-norm initial, final = 1.66566e-05 5.89819e-07 Force max component initial, final = 6.28617e-06 4.34945e-07 Final line search alpha, max atom move = 1 4.34945e-07 Iterations, force evaluations = 123 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62241 | 0.62241 | 0.62241 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044281 | 0.0044281 | 0.0044281 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Other | | 0.1277 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7695 -10.843803 -10.843803 0.00051620796 -0.00017197943 0.0006268348 0.0010937685 -10.843803 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 7695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7695 -10.843803 -10.843803 0.00051620796 -0.00017197943 0.0006268348 0.0010937685 -10.843803 0 7700 -10.843803 -10.843803 0.00022674848 0.00026334888 0.00027269878 0.00014419779 -10.843803 0 7800 -10.843803 -10.843803 8.6787715e-05 0.00016001583 4.3461339e-05 5.6885976e-05 -10.843803 0 7840 -10.843803 -10.843803 2.0257534e-05 9.0913054e-05 -1.8336179e-05 -1.1804273e-05 -10.843803 0 Loop time of 0.870549 on 1 procs for 145 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438026082 -10.8438026083 -10.8438026083 Force two-norm initial, final = 8.66396e-06 3.00776e-07 Force max component initial, final = 3.19475e-06 2.38738e-07 Final line search alpha, max atom move = 1 2.38738e-07 Iterations, force evaluations = 145 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 79.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.94 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.020715 | 0.020715 | 0.020715 | 0.0 | 2.38 Other | | 0.13 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -10.843802 -10.843802 0.00029938414 8.21495e-05 0.00023452184 0.00058148109 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 7840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -10.843802 -10.843802 0.00029938414 8.21495e-05 0.00023452184 0.00058148109 -10.843802 0 7900 -10.843802 -10.843802 0.00056622366 0.0006062076 0.00067256811 0.00041989528 -10.843802 0 8000 -10.843802 -10.843802 4.8356414e-07 6.5447871e-07 5.7806951e-07 2.181442e-07 -10.843802 0 8007 -10.843802 -10.843802 6.8447137e-06 8.0931892e-06 6.3164447e-06 6.1245072e-06 -10.843802 0 Loop time of 1.01194 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438024819 -10.8438024819 -10.8438024819 Force two-norm initial, final = 8.10075e-06 3.14254e-08 Force max component initial, final = 3.07327e-06 2.12527e-08 Final line search alpha, max atom move = 1 2.12527e-08 Iterations, force evaluations = 167 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86894 | 0.86894 | 0.86894 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 4.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.03 Other | | 0.09984 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8007 -10.843802 -10.843802 6.0918617e-05 1.336049e-05 5.0830106e-05 0.00011856525 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 8007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8007 -10.843802 -10.843802 6.0918617e-05 1.336049e-05 5.0830106e-05 0.00011856525 -10.843802 0 8059 -10.843802 -10.843802 -6.9651616e-06 1.4382409e-05 1.8000906e-05 -5.32788e-05 -10.843802 0 Loop time of 0.327708 on 1 procs for 52 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 = -10.8438024588 -10.8438024589 -10.8438024589 Force two-norm initial, final = 7.97315e-06 3.63237e-07 Force max component initial, final = 2.98971e-06 1.3991e-07 Final line search alpha, max atom move = 1 1.3991e-07 Iterations, force evaluations = 52 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28335 | 0.28335 | 0.28335 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Other | | 0.0261 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8059 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8059 -10.843803 -10.843803 -0.00017790166 3.3716412e-05 -0.00014581299 -0.00042160839 -10.843803 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 8059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8059 -10.843803 -10.843803 -0.00017790166 3.3716412e-05 -0.00014581299 -0.00042160839 -10.843803 0 8100 -10.843803 -10.843803 -0.0010068159 -0.0017370582 -0.00069661842 -0.00058677104 -10.843803 0 8126 -10.843803 -10.843803 0.00059949003 0.00013778843 0.00056018245 0.0011004992 -10.843803 0 Loop time of 0.378398 on 1 procs for 67 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.8438025391 -10.8438025392 -10.8438025392 Force two-norm initial, final = 8.0405e-06 3.27534e-06 Force max component initial, final = 3.041e-06 2.88991e-06 Final line search alpha, max atom move = 1 2.88991e-06 Iterations, force evaluations = 67 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34891 | 0.34891 | 0.34891 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 5.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Other | | 0.006699 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8126 -10.843802 -10.843802 0.00071329326 0.00012647363 0.00066826469 0.0013451415 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 8126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8126 -10.843802 -10.843802 0.00071329326 0.00012647363 0.00066826469 0.0013451415 -10.843802 0 8181 -10.843802 -10.843802 -5.8249054e-06 -6.1202903e-06 -2.3432822e-05 1.2078396e-05 -10.843802 0 Loop time of 0.329524 on 1 procs for 55 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 = -10.8438024861 -10.8438024862 -10.8438024862 Force two-norm initial, final = 5.67053e-06 2.35437e-07 Force max component initial, final = 3.53234e-06 6.15346e-08 Final line search alpha, max atom move = 1 6.15346e-08 Iterations, force evaluations = 55 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26845 | 0.26845 | 0.26845 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Other | | 0.04251 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -10.843802 -10.843802 5.1740286e-05 -1.3906691e-05 3.2573395e-05 0.00013655416 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -10.843802 -10.843802 5.1740286e-05 -1.3906691e-05 3.2573395e-05 0.00013655416 -10.843802 0 8200 -10.843802 -10.843802 -4.7677229e-06 -3.6476577e-05 6.2582089e-06 1.5915199e-05 -10.843802 0 8206 -10.843802 -10.843802 7.8562155e-05 7.0356402e-05 0.00011983473 4.549533e-05 -10.843802 0 Loop time of 0.164739 on 1 procs for 25 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.8438024589 -10.8438024589 -10.8438024589 Force two-norm initial, final = 4.02698e-06 4.51325e-07 Force max component initial, final = 1.51829e-06 3.14686e-07 Final line search alpha, max atom move = 0.5 1.57343e-07 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14056 | 0.14056 | 0.14056 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.03 Other | | 0.02318 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8206 -10.843802 -10.843802 7.988815e-05 6.6096912e-05 0.00012376512 4.9802415e-05 -10.843802 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 8206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8206 -10.843802 -10.843802 7.988815e-05 6.6096912e-05 0.00012376512 4.9802415e-05 -10.843802 0 8300 -10.843802 -10.843802 5.4580458e-05 0.00017677039 0.00010441088 -0.0001174399 -10.843802 0 8400 -10.843802 -10.843802 -1.1230873e-06 -7.7046283e-07 -8.9762277e-07 -1.7011762e-06 -10.843802 0 8500 -10.843802 -10.843802 6.2192417e-10 7.6780379e-10 -2.1317632e-09 3.2297319e-09 -10.843802 0 8519 -10.843802 -10.843802 2.7665594e-09 1.0118944e-09 2.1551292e-09 5.1326544e-09 -10.843802 0 Loop time of 1.90161 on 1 procs for 313 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 = -10.8438024575 -10.8438024575 -10.8438024575 Force two-norm initial, final = 4.07001e-06 2.55615e-11 Force max component initial, final = 1.51067e-06 1.34783e-11 Final line search alpha, max atom move = 1 1.34783e-11 Iterations, force evaluations = 313 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6437 | 1.6437 | 1.6437 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0683 | 0.0683 | 0.0683 | 0.0 | 3.59 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.03 Other | | 0.1889 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:55 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 ***********************************************************